Showing NP-Card for Acarviostatin II13 (NP0007441)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:19:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:57:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007441 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acarviostatin II13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Acarviostatin II13 is found in Streptomyces coelicoflavus and Streptomyces coelicoflavus ZG0656. Acarviostatin II13 was first documented in 2008 (PMID: 18054350). Based on a literature review very few articles have been published on (2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007441 (Acarviostatin II13)
Mrv1652307012119513D
213221 0 0 0 0 999 V2000
11.4835 -0.5662 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2037 -0.0088 0.3130 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8362 0.3035 0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9913 -0.7658 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7447 -0.5779 0.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8161 -0.1252 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9877 0.9657 0.4475 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8388 1.9552 1.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6065 1.3941 2.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 1.5639 -0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 0.7197 -1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2329 0.4184 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 1.1577 -0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5909 1.4817 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 1.2541 2.3873 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8259 -0.1178 2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 1.9351 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 2.1667 0.2968 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9372 2.0779 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 0.9234 0.9296 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2263 -0.0419 1.9910 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9110 -0.3373 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 -1.3736 1.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9848 -2.1093 2.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3502 -1.0057 1.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2893 -2.0025 1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1470 -2.0535 0.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5279 -2.4052 0.6504 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1809 -1.3077 1.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2204 -0.1466 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2675 -2.7003 -0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7449 -2.0888 -1.6569 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7238 -2.1922 -2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6062 -1.1496 -2.6720 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9943 -1.4458 -3.1141 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7545 -2.4262 -2.2773 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0683 -1.8844 -1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6858 -0.2636 -3.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2474 0.7450 -2.4738 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1426 1.7924 -2.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0143 1.7322 -1.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4190 2.0194 -1.8159 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9496 0.9911 -2.7634 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1388 -0.2048 -2.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2413 2.3322 -0.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7782 1.6239 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.8549 1.6531 1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4659 0.4309 1.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.8571 0.5123 0.7648 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.6359 0.9182 -0.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7611 1.4938 1.4114 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.0400 1.1223 2.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4109 -0.2506 2.6981 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.8673 0.4579 3.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1171 -0.9702 3.0043 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3682 -1.8412 4.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6723 -1.8845 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6612 -3.1286 2.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5329 2.2838 0.9305 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8284 3.4009 1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7286 2.7778 -0.2827 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3948 2.8818 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8954 1.2227 -2.8446 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8706 2.2469 -3.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1500 0.0360 -3.5669 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8222 0.2815 -3.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4157 -2.5309 -2.0804 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4069 -3.6185 -2.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 -3.0060 -0.8448 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2992 -2.8207 -1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7227 0.1973 1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 1.2837 1.3323 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8261 1.9065 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 1.4792 -0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2736 0.8090 -1.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 0.4781 -0.8631 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2823 0.0112 -2.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 -0.4857 -1.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0544 -1.3461 -2.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7442 -1.2082 -0.5332 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3976 -2.2185 -1.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5301 -2.0535 0.6034 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5110 -2.9577 0.9598 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4044 -1.7731 1.8376 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7371 -2.9879 2.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6096 -0.9341 1.4258 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2412 -0.3232 2.4944 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4951 0.2163 2.5923 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6451 -0.7464 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7115 -0.4235 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8236 -1.4688 1.6363 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9573 -0.9303 2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9515 0.8500 1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6299 0.5317 -0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7451 1.2946 -0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9454 0.5838 -0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0942 -0.3629 -1.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0252 -1.4918 -0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0282 -2.3245 -2.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5521 0.3834 -2.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7362 -0.5111 -3.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4835 1.3496 -2.8282 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1132 2.3744 -3.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7233 1.9939 -1.7229 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3704 2.0367 -2.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5718 1.4754 0.6891 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8090 2.7994 0.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8635 1.5440 2.0480 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8303 2.4420 2.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1003 -1.4956 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0127 0.2373 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5465 -0.7220 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7787 0.9663 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7914 -0.6896 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2792 0.1711 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3226 0.4369 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4485 2.5140 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1429 2.6923 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2237 2.0810 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 1.3724 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2385 2.0540 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 1.8130 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 1.4612 3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 -0.3435 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 2.1478 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 3.2985 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 2.9710 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 0.3136 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 0.2527 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -0.4652 3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 -1.8473 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 -1.5901 3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3915 -0.6935 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1056 -1.0719 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5653 -3.3110 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2363 -1.5411 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5787 -1.0711 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7035 0.5751 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7775 -1.0095 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5352 -0.7125 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8740 -1.9662 -4.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1403 -3.3298 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6969 -2.6736 -2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3764 -2.1985 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2928 0.2781 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8442 0.7199 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3486 2.9819 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9015 1.4022 -3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1848 0.8870 -3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0862 -0.4876 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5975 0.5763 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8669 -0.2586 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2464 -0.5116 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9678 1.8450 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4438 2.5552 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.7557 1.4572 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9726 0.7500 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1757 -1.1159 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1393 -0.1668 4.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2858 -0.2966 3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8723 -2.6474 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3448 -1.5929 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9378 1.5742 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1112 3.0490 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1352 3.7363 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3075 2.8275 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3332 1.4784 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0027 3.0927 -3.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5273 -0.1328 -4.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5504 1.0879 -2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8538 -1.6957 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3293 -3.3887 -3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8429 -4.0521 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 -3.6262 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0288 2.0824 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 3.0011 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 1.4137 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 1.8575 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 2.2634 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9045 0.0550 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 -0.3546 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 0.7734 -2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6408 -0.1307 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 -2.2378 -1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1514 -1.4697 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2246 -2.3199 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1576 -2.5449 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2013 -2.8051 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8096 -1.1508 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3563 -2.8276 3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3439 -1.6732 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6992 -0.4024 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6164 0.4185 3.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5486 -1.7021 2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4990 -2.3986 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0143 -1.6439 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4647 -1.6018 2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4269 1.6149 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7957 2.0849 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1006 -0.8178 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6021 -2.0987 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0536 -1.1901 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6342 -3.0929 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5056 0.9127 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9218 -1.0751 -3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8021 0.8403 -3.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5897 2.5696 -4.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9912 3.0837 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0195 1.1190 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0447 0.8871 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2351 3.0468 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6657 2.0242 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7333 2.9948 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
46 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
39 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
32 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
25 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
18 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
11 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
4 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
90 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
97100 1 0 0 0 0
100101 1 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
93106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
86 2 1 0 0 0 0
108 88 1 0 0 0 0
80 6 1 0 0 0 0
104 95 1 0 0 0 0
76 13 1 0 0 0 0
72 20 1 0 0 0 0
69 27 1 0 0 0 0
65 34 1 0 0 0 0
61 41 1 0 0 0 0
1110 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
2113 1 1 0 0 0
4114 1 6 0 0 0
6115 1 6 0 0 0
7116 1 1 0 0 0
8117 1 0 0 0 0
8118 1 0 0 0 0
9119 1 0 0 0 0
11120 1 6 0 0 0
13121 1 6 0 0 0
15122 1 0 0 0 0
15123 1 0 0 0 0
16124 1 0 0 0 0
17125 1 0 0 0 0
18126 1 6 0 0 0
19127 1 0 0 0 0
20128 1 6 0 0 0
21129 1 1 0 0 0
22130 1 0 0 0 0
23131 1 6 0 0 0
24132 1 0 0 0 0
25133 1 6 0 0 0
27134 1 6 0 0 0
28135 1 1 0 0 0
29136 1 0 0 0 0
29137 1 0 0 0 0
30138 1 0 0 0 0
32139 1 1 0 0 0
34140 1 1 0 0 0
35141 1 6 0 0 0
36142 1 0 0 0 0
36143 1 0 0 0 0
37144 1 0 0 0 0
39145 1 1 0 0 0
41146 1 1 0 0 0
42147 1 6 0 0 0
43148 1 0 0 0 0
43149 1 0 0 0 0
44150 1 0 0 0 0
46151 1 6 0 0 0
48152 1 6 0 0 0
49153 1 6 0 0 0
50154 1 0 0 0 0
51155 1 0 0 0 0
51156 1 0 0 0 0
52157 1 0 0 0 0
53158 1 6 0 0 0
54159 1 0 0 0 0
55160 1 1 0 0 0
56161 1 0 0 0 0
57162 1 0 0 0 0
59163 1 1 0 0 0
60164 1 0 0 0 0
61165 1 6 0 0 0
62166 1 0 0 0 0
63167 1 1 0 0 0
64168 1 0 0 0 0
65169 1 6 0 0 0
66170 1 0 0 0 0
67171 1 6 0 0 0
68172 1 0 0 0 0
69173 1 1 0 0 0
70174 1 0 0 0 0
72175 1 1 0 0 0
73176 1 0 0 0 0
73177 1 0 0 0 0
73178 1 0 0 0 0
74179 1 6 0 0 0
75180 1 0 0 0 0
76181 1 1 0 0 0
77182 1 0 0 0 0
78183 1 6 0 0 0
79184 1 0 0 0 0
80185 1 1 0 0 0
81186 1 0 0 0 0
82187 1 6 0 0 0
83188 1 0 0 0 0
84189 1 1 0 0 0
85190 1 0 0 0 0
86191 1 6 0 0 0
87192 1 0 0 0 0
88193 1 1 0 0 0
89194 1 0 0 0 0
91195 1 0 0 0 0
91196 1 0 0 0 0
92197 1 0 0 0 0
93198 1 1 0 0 0
95199 1 1 0 0 0
97200 1 6 0 0 0
98201 1 0 0 0 0
98202 1 0 0 0 0
99203 1 0 0 0 0
100204 1 1 0 0 0
101205 1 0 0 0 0
102206 1 6 0 0 0
103207 1 0 0 0 0
104208 1 1 0 0 0
105209 1 0 0 0 0
106210 1 6 0 0 0
107211 1 0 0 0 0
108212 1 1 0 0 0
109213 1 0 0 0 0
M END
3D MOL for NP0007441 (Acarviostatin II13)
RDKit 3D
213221 0 0 0 0 0 0 0 0999 V2000
11.4835 -0.5662 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2037 -0.0088 0.3130 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8362 0.3035 0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9913 -0.7658 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7447 -0.5779 0.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8161 -0.1252 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9877 0.9657 0.4475 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8388 1.9552 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6065 1.3941 2.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 1.5639 -0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 0.7197 -1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2329 0.4184 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 1.1577 -0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5909 1.4817 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 1.2541 2.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8259 -0.1178 2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 1.9351 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 2.1667 0.2968 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9372 2.0779 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 0.9234 0.9296 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2263 -0.0419 1.9910 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9110 -0.3373 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 -1.3736 1.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9848 -2.1093 2.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3502 -1.0057 1.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2893 -2.0025 1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1470 -2.0535 0.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5279 -2.4052 0.6504 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1809 -1.3077 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2204 -0.1466 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2675 -2.7003 -0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7449 -2.0888 -1.6569 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7238 -2.1922 -2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6062 -1.1496 -2.6720 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9943 -1.4458 -3.1141 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7545 -2.4262 -2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0683 -1.8844 -1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6858 -0.2636 -3.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2474 0.7450 -2.4738 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1426 1.7924 -2.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0143 1.7322 -1.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4190 2.0194 -1.8159 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9496 0.9911 -2.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1388 -0.2048 -2.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2413 2.3322 -0.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7782 1.6239 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.8549 1.6531 1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4659 0.4309 1.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.8571 0.5123 0.7648 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.6359 0.9182 -0.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7611 1.4938 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0400 1.1223 2.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4109 -0.2506 2.6981 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.8673 0.4579 3.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1171 -0.9702 3.0043 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3682 -1.8412 4.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6723 -1.8845 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6612 -3.1286 2.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5329 2.2838 0.9305 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8284 3.4009 1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7286 2.7778 -0.2827 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3948 2.8818 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8954 1.2227 -2.8446 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8706 2.2469 -3.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1500 0.0360 -3.5669 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8222 0.2815 -3.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4157 -2.5309 -2.0804 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4069 -3.6185 -2.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 -3.0060 -0.8448 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2992 -2.8207 -1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7227 0.1973 1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 1.2837 1.3323 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8261 1.9065 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 1.4792 -0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2736 0.8090 -1.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 0.4781 -0.8631 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2823 0.0112 -2.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 -0.4857 -1.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0544 -1.3461 -2.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7442 -1.2082 -0.5332 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3976 -2.2185 -1.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5301 -2.0535 0.6034 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5110 -2.9577 0.9598 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4044 -1.7731 1.8376 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7371 -2.9879 2.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6096 -0.9341 1.4258 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2412 -0.3232 2.4944 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4951 0.2163 2.5923 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6451 -0.7464 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7115 -0.4235 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8236 -1.4688 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9573 -0.9303 2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9515 0.8500 1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6299 0.5317 -0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7451 1.2946 -0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9454 0.5838 -0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0942 -0.3629 -1.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0252 -1.4918 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0282 -2.3245 -2.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5521 0.3834 -2.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7362 -0.5111 -3.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4835 1.3496 -2.8282 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1132 2.3744 -3.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7233 1.9939 -1.7229 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3704 2.0367 -2.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5718 1.4754 0.6891 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8090 2.7994 0.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8635 1.5440 2.0480 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8303 2.4420 2.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1003 -1.4956 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0127 0.2373 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5465 -0.7220 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7787 0.9663 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7914 -0.6896 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2792 0.1711 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3226 0.4369 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4485 2.5140 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1429 2.6923 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2237 2.0810 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 1.3724 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2385 2.0540 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 1.8130 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 1.4612 3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 -0.3435 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 2.1478 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 3.2985 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 2.9710 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 0.3136 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 0.2527 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -0.4652 3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 -1.8473 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 -1.5901 3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3915 -0.6935 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1056 -1.0719 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5653 -3.3110 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2363 -1.5411 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5787 -1.0711 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7035 0.5751 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7775 -1.0095 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5352 -0.7125 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8740 -1.9662 -4.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1403 -3.3298 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6969 -2.6736 -2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3764 -2.1985 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2928 0.2781 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8442 0.7199 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3486 2.9819 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9015 1.4022 -3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1848 0.8870 -3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0862 -0.4876 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5975 0.5763 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8669 -0.2586 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2464 -0.5116 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9678 1.8450 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4438 2.5552 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.7557 1.4572 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9726 0.7500 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1757 -1.1159 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1393 -0.1668 4.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2858 -0.2966 3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8723 -2.6474 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3448 -1.5929 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9378 1.5742 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1112 3.0490 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1352 3.7363 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3075 2.8275 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3332 1.4784 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0027 3.0927 -3.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5273 -0.1328 -4.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5504 1.0879 -2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8538 -1.6957 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3293 -3.3887 -3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8429 -4.0521 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 -3.6262 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0288 2.0824 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 3.0011 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 1.4137 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 1.8575 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 2.2634 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9045 0.0550 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 -0.3546 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 0.7734 -2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6408 -0.1307 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 -2.2378 -1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1514 -1.4697 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2246 -2.3199 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1576 -2.5449 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2013 -2.8051 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8096 -1.1508 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3563 -2.8276 3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3439 -1.6732 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6992 -0.4024 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6164 0.4185 3.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5486 -1.7021 2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4990 -2.3986 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0143 -1.6439 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4647 -1.6018 2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4269 1.6149 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7957 2.0849 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1006 -0.8178 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6021 -2.0987 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0536 -1.1901 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6342 -3.0929 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5056 0.9127 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9218 -1.0751 -3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8021 0.8403 -3.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5897 2.5696 -4.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9912 3.0837 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0195 1.1190 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0447 0.8871 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2351 3.0468 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6657 2.0242 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7333 2.9948 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
14 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
48 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
55 57 1 0
57 58 2 0
46 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
39 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
32 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
25 71 1 0
71 72 1 0
72 73 1 0
18 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
11 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
4 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 2 0
90 91 1 0
91 92 1 0
90 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
97100 1 0
100101 1 0
100102 1 0
102103 1 0
102104 1 0
104105 1 0
93106 1 0
106107 1 0
106108 1 0
108109 1 0
86 2 1 0
108 88 1 0
80 6 1 0
104 95 1 0
76 13 1 0
72 20 1 0
69 27 1 0
65 34 1 0
61 41 1 0
1110 1 0
1111 1 0
1112 1 0
2113 1 1
4114 1 6
6115 1 6
7116 1 1
8117 1 0
8118 1 0
9119 1 0
11120 1 6
13121 1 6
15122 1 0
15123 1 0
16124 1 0
17125 1 0
18126 1 6
19127 1 0
20128 1 6
21129 1 1
22130 1 0
23131 1 6
24132 1 0
25133 1 6
27134 1 6
28135 1 1
29136 1 0
29137 1 0
30138 1 0
32139 1 1
34140 1 1
35141 1 6
36142 1 0
36143 1 0
37144 1 0
39145 1 1
41146 1 1
42147 1 6
43148 1 0
43149 1 0
44150 1 0
46151 1 6
48152 1 6
49153 1 6
50154 1 0
51155 1 0
51156 1 0
52157 1 0
53158 1 6
54159 1 0
55160 1 1
56161 1 0
57162 1 0
59163 1 1
60164 1 0
61165 1 6
62166 1 0
63167 1 1
64168 1 0
65169 1 6
66170 1 0
67171 1 6
68172 1 0
69173 1 1
70174 1 0
72175 1 1
73176 1 0
73177 1 0
73178 1 0
74179 1 6
75180 1 0
76181 1 1
77182 1 0
78183 1 6
79184 1 0
80185 1 1
81186 1 0
82187 1 6
83188 1 0
84189 1 1
85190 1 0
86191 1 6
87192 1 0
88193 1 1
89194 1 0
91195 1 0
91196 1 0
92197 1 0
93198 1 1
95199 1 1
97200 1 6
98201 1 0
98202 1 0
99203 1 0
100204 1 1
101205 1 0
102206 1 6
103207 1 0
104208 1 1
105209 1 0
106210 1 6
107211 1 0
108212 1 1
109213 1 0
M END
3D SDF for NP0007441 (Acarviostatin II13)
Mrv1652307012119513D
213221 0 0 0 0 999 V2000
11.4835 -0.5662 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2037 -0.0088 0.3130 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8362 0.3035 0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9913 -0.7658 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7447 -0.5779 0.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8161 -0.1252 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9877 0.9657 0.4475 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8388 1.9552 1.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6065 1.3941 2.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 1.5639 -0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 0.7197 -1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2329 0.4184 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 1.1577 -0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5909 1.4817 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 1.2541 2.3873 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8259 -0.1178 2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 1.9351 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 2.1667 0.2968 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9372 2.0779 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 0.9234 0.9296 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2263 -0.0419 1.9910 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9110 -0.3373 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 -1.3736 1.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9848 -2.1093 2.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3502 -1.0057 1.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2893 -2.0025 1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1470 -2.0535 0.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5279 -2.4052 0.6504 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1809 -1.3077 1.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2204 -0.1466 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2675 -2.7003 -0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7449 -2.0888 -1.6569 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7238 -2.1922 -2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6062 -1.1496 -2.6720 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9943 -1.4458 -3.1141 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7545 -2.4262 -2.2773 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0683 -1.8844 -1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6858 -0.2636 -3.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2474 0.7450 -2.4738 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1426 1.7924 -2.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0143 1.7322 -1.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4190 2.0194 -1.8159 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9496 0.9911 -2.7634 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1388 -0.2048 -2.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2413 2.3322 -0.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7782 1.6239 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.8549 1.6531 1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4659 0.4309 1.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.8571 0.5123 0.7648 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.6359 0.9182 -0.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7611 1.4938 1.4114 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.0400 1.1223 2.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4109 -0.2506 2.6981 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.8673 0.4579 3.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1171 -0.9702 3.0043 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3682 -1.8412 4.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6723 -1.8845 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6612 -3.1286 2.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5329 2.2838 0.9305 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8284 3.4009 1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7286 2.7778 -0.2827 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3948 2.8818 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8954 1.2227 -2.8446 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8706 2.2469 -3.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1500 0.0360 -3.5669 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8222 0.2815 -3.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4157 -2.5309 -2.0804 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4069 -3.6185 -2.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 -3.0060 -0.8448 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2992 -2.8207 -1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7227 0.1973 1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 1.2837 1.3323 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8261 1.9065 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 1.4792 -0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2736 0.8090 -1.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 0.4781 -0.8631 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2823 0.0112 -2.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 -0.4857 -1.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0544 -1.3461 -2.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7442 -1.2082 -0.5332 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3976 -2.2185 -1.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5301 -2.0535 0.6034 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5110 -2.9577 0.9598 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4044 -1.7731 1.8376 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7371 -2.9879 2.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6096 -0.9341 1.4258 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2412 -0.3232 2.4944 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4951 0.2163 2.5923 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6451 -0.7464 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7115 -0.4235 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8236 -1.4688 1.6363 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9573 -0.9303 2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9515 0.8500 1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6299 0.5317 -0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7451 1.2946 -0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9454 0.5838 -0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0942 -0.3629 -1.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0252 -1.4918 -0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0282 -2.3245 -2.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5521 0.3834 -2.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7362 -0.5111 -3.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4835 1.3496 -2.8282 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1132 2.3744 -3.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7233 1.9939 -1.7229 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3704 2.0367 -2.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5718 1.4754 0.6891 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8090 2.7994 0.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8635 1.5440 2.0480 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8303 2.4420 2.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1003 -1.4956 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0127 0.2373 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5465 -0.7220 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7787 0.9663 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7914 -0.6896 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2792 0.1711 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3226 0.4369 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4485 2.5140 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1429 2.6923 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2237 2.0810 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 1.3724 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2385 2.0540 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 1.8130 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 1.4612 3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 -0.3435 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 2.1478 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 3.2985 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 2.9710 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 0.3136 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 0.2527 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -0.4652 3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 -1.8473 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 -1.5901 3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3915 -0.6935 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1056 -1.0719 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5653 -3.3110 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2363 -1.5411 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5787 -1.0711 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7035 0.5751 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7775 -1.0095 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5352 -0.7125 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8740 -1.9662 -4.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1403 -3.3298 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6969 -2.6736 -2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3764 -2.1985 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2928 0.2781 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8442 0.7199 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3486 2.9819 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9015 1.4022 -3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1848 0.8870 -3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0862 -0.4876 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5975 0.5763 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8669 -0.2586 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2464 -0.5116 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9678 1.8450 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4438 2.5552 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.7557 1.4572 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9726 0.7500 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1757 -1.1159 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1393 -0.1668 4.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2858 -0.2966 3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8723 -2.6474 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3448 -1.5929 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9378 1.5742 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1112 3.0490 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1352 3.7363 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3075 2.8275 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3332 1.4784 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0027 3.0927 -3.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5273 -0.1328 -4.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5504 1.0879 -2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8538 -1.6957 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3293 -3.3887 -3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8429 -4.0521 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 -3.6262 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0288 2.0824 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 3.0011 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 1.4137 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 1.8575 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 2.2634 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9045 0.0550 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 -0.3546 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 0.7734 -2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6408 -0.1307 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 -2.2378 -1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1514 -1.4697 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2246 -2.3199 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1576 -2.5449 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2013 -2.8051 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8096 -1.1508 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3563 -2.8276 3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3439 -1.6732 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6992 -0.4024 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6164 0.4185 3.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5486 -1.7021 2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4990 -2.3986 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0143 -1.6439 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4647 -1.6018 2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4269 1.6149 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7957 2.0849 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1006 -0.8178 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6021 -2.0987 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0536 -1.1901 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6342 -3.0929 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5056 0.9127 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9218 -1.0751 -3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8021 0.8403 -3.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5897 2.5696 -4.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9912 3.0837 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0195 1.1190 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0447 0.8871 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2351 3.0468 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6657 2.0242 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7333 2.9948 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
46 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
39 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
32 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
25 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
18 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
11 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
4 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
90 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
97100 1 0 0 0 0
100101 1 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
93106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
86 2 1 0 0 0 0
108 88 1 0 0 0 0
80 6 1 0 0 0 0
104 95 1 0 0 0 0
76 13 1 0 0 0 0
72 20 1 0 0 0 0
69 27 1 0 0 0 0
65 34 1 0 0 0 0
61 41 1 0 0 0 0
1110 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
2113 1 1 0 0 0
4114 1 6 0 0 0
6115 1 6 0 0 0
7116 1 1 0 0 0
8117 1 0 0 0 0
8118 1 0 0 0 0
9119 1 0 0 0 0
11120 1 6 0 0 0
13121 1 6 0 0 0
15122 1 0 0 0 0
15123 1 0 0 0 0
16124 1 0 0 0 0
17125 1 0 0 0 0
18126 1 6 0 0 0
19127 1 0 0 0 0
20128 1 6 0 0 0
21129 1 1 0 0 0
22130 1 0 0 0 0
23131 1 6 0 0 0
24132 1 0 0 0 0
25133 1 6 0 0 0
27134 1 6 0 0 0
28135 1 1 0 0 0
29136 1 0 0 0 0
29137 1 0 0 0 0
30138 1 0 0 0 0
32139 1 1 0 0 0
34140 1 1 0 0 0
35141 1 6 0 0 0
36142 1 0 0 0 0
36143 1 0 0 0 0
37144 1 0 0 0 0
39145 1 1 0 0 0
41146 1 1 0 0 0
42147 1 6 0 0 0
43148 1 0 0 0 0
43149 1 0 0 0 0
44150 1 0 0 0 0
46151 1 6 0 0 0
48152 1 6 0 0 0
49153 1 6 0 0 0
50154 1 0 0 0 0
51155 1 0 0 0 0
51156 1 0 0 0 0
52157 1 0 0 0 0
53158 1 6 0 0 0
54159 1 0 0 0 0
55160 1 1 0 0 0
56161 1 0 0 0 0
57162 1 0 0 0 0
59163 1 1 0 0 0
60164 1 0 0 0 0
61165 1 6 0 0 0
62166 1 0 0 0 0
63167 1 1 0 0 0
64168 1 0 0 0 0
65169 1 6 0 0 0
66170 1 0 0 0 0
67171 1 6 0 0 0
68172 1 0 0 0 0
69173 1 1 0 0 0
70174 1 0 0 0 0
72175 1 1 0 0 0
73176 1 0 0 0 0
73177 1 0 0 0 0
73178 1 0 0 0 0
74179 1 6 0 0 0
75180 1 0 0 0 0
76181 1 1 0 0 0
77182 1 0 0 0 0
78183 1 6 0 0 0
79184 1 0 0 0 0
80185 1 1 0 0 0
81186 1 0 0 0 0
82187 1 6 0 0 0
83188 1 0 0 0 0
84189 1 1 0 0 0
85190 1 0 0 0 0
86191 1 6 0 0 0
87192 1 0 0 0 0
88193 1 1 0 0 0
89194 1 0 0 0 0
91195 1 0 0 0 0
91196 1 0 0 0 0
92197 1 0 0 0 0
93198 1 1 0 0 0
95199 1 1 0 0 0
97200 1 6 0 0 0
98201 1 0 0 0 0
98202 1 0 0 0 0
99203 1 0 0 0 0
100204 1 1 0 0 0
101205 1 0 0 0 0
102206 1 6 0 0 0
103207 1 0 0 0 0
104208 1 1 0 0 0
105209 1 0 0 0 0
106210 1 6 0 0 0
107211 1 0 0 0 0
108212 1 1 0 0 0
109213 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007441
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@]([H])(N([H])[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]([H])([C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])=O)O[C@]8([H])C([H])([H])O[H])O[C@]7([H])C([H])([H])O[H])O[C@]6([H])C([H])([H])O[H])O[C@]5([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])O[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H104N2O45/c1-14-27(63-18-3-16(5-65)49(36(83)29(18)76)103-58-44(91)35(82)32(79)22(9-69)98-58)33(80)42(89)56(96-14)106-52-23(10-70)99-59(45(92)38(52)85)104-50-17(6-66)4-19(30(77)37(50)84)64-28-15(2)97-57(43(90)34(28)81)107-53-24(11-71)101-61(47(94)40(53)87)109-55-26(13-73)102-62(48(95)41(55)88)108-54-25(12-72)100-60(46(93)39(54)86)105-51(21(75)8-68)31(78)20(74)7-67/h3-4,7,14-15,18-66,68-95H,5-6,8-13H2,1-2H3/t14-,15-,18+,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1
> <INCHI_KEY>
JUMKJMGZGCOWOK-LMMHDOGYSA-N
> <FORMULA>
C62H104N2O45
> <MOLECULAR_WEIGHT>
1597.483
> <EXACT_MASS>
1596.591109257
> <JCHEM_ACCEPTOR_COUNT>
47
> <JCHEM_ATOM_COUNT>
213
> <JCHEM_AVERAGE_POLARIZABILITY>
150.99394950042227
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
32
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
> <ALOGPS_LOGP>
-2.34
> <JCHEM_LOGP>
-18.244906777333334
> <ALOGPS_LOGS>
-1.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.980315314438442
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.600049409234128
> <JCHEM_PKA_STRONGEST_BASIC>
7.632603423180447
> <JCHEM_POLAR_SURFACE_AREA>
777.2500000000005
> <JCHEM_REFRACTIVITY>
337.9434999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.16e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007441 (Acarviostatin II13)
RDKit 3D
213221 0 0 0 0 0 0 0 0999 V2000
11.4835 -0.5662 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2037 -0.0088 0.3130 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8362 0.3035 0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9913 -0.7658 0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7447 -0.5779 0.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8161 -0.1252 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9877 0.9657 0.4475 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8388 1.9552 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6065 1.3941 2.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 1.5639 -0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 0.7197 -1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2329 0.4184 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 1.1577 -0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5909 1.4817 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 1.2541 2.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8259 -0.1178 2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 1.9351 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 2.1667 0.2968 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9372 2.0779 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 0.9234 0.9296 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2263 -0.0419 1.9910 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9110 -0.3373 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 -1.3736 1.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9848 -2.1093 2.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3502 -1.0057 1.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2893 -2.0025 1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1470 -2.0535 0.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5279 -2.4052 0.6504 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1809 -1.3077 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2204 -0.1466 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2675 -2.7003 -0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7449 -2.0888 -1.6569 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7238 -2.1922 -2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6062 -1.1496 -2.6720 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9943 -1.4458 -3.1141 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7545 -2.4262 -2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0683 -1.8844 -1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6858 -0.2636 -3.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2474 0.7450 -2.4738 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1426 1.7924 -2.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0143 1.7322 -1.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4190 2.0194 -1.8159 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9496 0.9911 -2.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1388 -0.2048 -2.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2413 2.3322 -0.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7782 1.6239 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.8549 1.6531 1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4659 0.4309 1.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.8571 0.5123 0.7648 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.6359 0.9182 -0.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7611 1.4938 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0400 1.1223 2.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4109 -0.2506 2.6981 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.8673 0.4579 3.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1171 -0.9702 3.0043 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3682 -1.8412 4.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6723 -1.8845 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6612 -3.1286 2.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5329 2.2838 0.9305 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8284 3.4009 1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7286 2.7778 -0.2827 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3948 2.8818 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8954 1.2227 -2.8446 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8706 2.2469 -3.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1500 0.0360 -3.5669 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8222 0.2815 -3.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4157 -2.5309 -2.0804 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4069 -3.6185 -2.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 -3.0060 -0.8448 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2992 -2.8207 -1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7227 0.1973 1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 1.2837 1.3323 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8261 1.9065 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 1.4792 -0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2736 0.8090 -1.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 0.4781 -0.8631 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2823 0.0112 -2.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 -0.4857 -1.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0544 -1.3461 -2.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7442 -1.2082 -0.5332 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3976 -2.2185 -1.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5301 -2.0535 0.6034 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5110 -2.9577 0.9598 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4044 -1.7731 1.8376 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7371 -2.9879 2.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6096 -0.9341 1.4258 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2412 -0.3232 2.4944 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4951 0.2163 2.5923 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6451 -0.7464 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7115 -0.4235 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8236 -1.4688 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9573 -0.9303 2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9515 0.8500 1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6299 0.5317 -0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7451 1.2946 -0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9454 0.5838 -0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0942 -0.3629 -1.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0252 -1.4918 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0282 -2.3245 -2.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5521 0.3834 -2.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7362 -0.5111 -3.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4835 1.3496 -2.8282 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1132 2.3744 -3.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7233 1.9939 -1.7229 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3704 2.0367 -2.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5718 1.4754 0.6891 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8090 2.7994 0.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8635 1.5440 2.0480 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8303 2.4420 2.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1003 -1.4956 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0127 0.2373 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5465 -0.7220 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7787 0.9663 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7914 -0.6896 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2792 0.1711 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3226 0.4369 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4485 2.5140 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1429 2.6923 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2237 2.0810 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 1.3724 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2385 2.0540 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 1.8130 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 1.4612 3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 -0.3435 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 2.1478 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 3.2985 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 2.9710 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 0.3136 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 0.2527 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -0.4652 3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 -1.8473 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 -1.5901 3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3915 -0.6935 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1056 -1.0719 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5653 -3.3110 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2363 -1.5411 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5787 -1.0711 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7035 0.5751 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7775 -1.0095 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5352 -0.7125 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8740 -1.9662 -4.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1403 -3.3298 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6969 -2.6736 -2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3764 -2.1985 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2928 0.2781 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8442 0.7199 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3486 2.9819 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9015 1.4022 -3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1848 0.8870 -3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0862 -0.4876 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5975 0.5763 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8669 -0.2586 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2464 -0.5116 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9678 1.8450 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4438 2.5552 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.7557 1.4572 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9726 0.7500 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1757 -1.1159 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1393 -0.1668 4.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2858 -0.2966 3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8723 -2.6474 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3448 -1.5929 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9378 1.5742 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1112 3.0490 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1352 3.7363 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3075 2.8275 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3332 1.4784 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0027 3.0927 -3.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5273 -0.1328 -4.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5504 1.0879 -2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8538 -1.6957 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3293 -3.3887 -3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8429 -4.0521 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 -3.6262 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0288 2.0824 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 3.0011 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 1.4137 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 1.8575 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 2.2634 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9045 0.0550 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 -0.3546 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 0.7734 -2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6408 -0.1307 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 -2.2378 -1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1514 -1.4697 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2246 -2.3199 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1576 -2.5449 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2013 -2.8051 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8096 -1.1508 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3563 -2.8276 3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3439 -1.6732 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6992 -0.4024 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6164 0.4185 3.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5486 -1.7021 2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4990 -2.3986 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0143 -1.6439 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4647 -1.6018 2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4269 1.6149 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7957 2.0849 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1006 -0.8178 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6021 -2.0987 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0536 -1.1901 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6342 -3.0929 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5056 0.9127 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9218 -1.0751 -3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8021 0.8403 -3.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5897 2.5696 -4.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9912 3.0837 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0195 1.1190 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0447 0.8871 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2351 3.0468 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6657 2.0242 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7333 2.9948 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
14 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
48 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
55 57 1 0
57 58 2 0
46 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
39 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
32 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
25 71 1 0
71 72 1 0
72 73 1 0
18 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
11 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
4 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 2 0
90 91 1 0
91 92 1 0
90 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
97100 1 0
100101 1 0
100102 1 0
102103 1 0
102104 1 0
104105 1 0
93106 1 0
106107 1 0
106108 1 0
108109 1 0
86 2 1 0
108 88 1 0
80 6 1 0
104 95 1 0
76 13 1 0
72 20 1 0
69 27 1 0
65 34 1 0
61 41 1 0
1110 1 0
1111 1 0
1112 1 0
2113 1 1
4114 1 6
6115 1 6
7116 1 1
8117 1 0
8118 1 0
9119 1 0
11120 1 6
13121 1 6
15122 1 0
15123 1 0
16124 1 0
17125 1 0
18126 1 6
19127 1 0
20128 1 6
21129 1 1
22130 1 0
23131 1 6
24132 1 0
25133 1 6
27134 1 6
28135 1 1
29136 1 0
29137 1 0
30138 1 0
32139 1 1
34140 1 1
35141 1 6
36142 1 0
36143 1 0
37144 1 0
39145 1 1
41146 1 1
42147 1 6
43148 1 0
43149 1 0
44150 1 0
46151 1 6
48152 1 6
49153 1 6
50154 1 0
51155 1 0
51156 1 0
52157 1 0
53158 1 6
54159 1 0
55160 1 1
56161 1 0
57162 1 0
59163 1 1
60164 1 0
61165 1 6
62166 1 0
63167 1 1
64168 1 0
65169 1 6
66170 1 0
67171 1 6
68172 1 0
69173 1 1
70174 1 0
72175 1 1
73176 1 0
73177 1 0
73178 1 0
74179 1 6
75180 1 0
76181 1 1
77182 1 0
78183 1 6
79184 1 0
80185 1 1
81186 1 0
82187 1 6
83188 1 0
84189 1 1
85190 1 0
86191 1 6
87192 1 0
88193 1 1
89194 1 0
91195 1 0
91196 1 0
92197 1 0
93198 1 1
95199 1 1
97200 1 6
98201 1 0
98202 1 0
99203 1 0
100204 1 1
101205 1 0
102206 1 6
103207 1 0
104208 1 1
105209 1 0
106210 1 6
107211 1 0
108212 1 1
109213 1 0
M END
PDB for NP0007441 (Acarviostatin II13)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 11.483 -0.566 -1.059 0.00 0.00 C+0 HETATM 2 C UNK 0 11.204 -0.009 0.313 0.00 0.00 C+0 HETATM 3 O UNK 0 9.836 0.304 0.407 0.00 0.00 O+0 HETATM 4 C UNK 0 8.991 -0.766 0.091 0.00 0.00 C+0 HETATM 5 O UNK 0 7.745 -0.578 0.724 0.00 0.00 O+0 HETATM 6 C UNK 0 6.816 -0.125 -0.171 0.00 0.00 C+0 HETATM 7 C UNK 0 5.988 0.966 0.448 0.00 0.00 C+0 HETATM 8 C UNK 0 6.839 1.955 1.222 0.00 0.00 C+0 HETATM 9 O UNK 0 7.606 1.394 2.210 0.00 0.00 O+0 HETATM 10 O UNK 0 5.217 1.564 -0.494 0.00 0.00 O+0 HETATM 11 C UNK 0 4.234 0.720 -1.007 0.00 0.00 C+0 HETATM 12 O UNK 0 3.233 0.418 -0.092 0.00 0.00 O+0 HETATM 13 C UNK 0 2.110 1.158 -0.151 0.00 0.00 C+0 HETATM 14 C UNK 0 1.591 1.482 1.215 0.00 0.00 C+0 HETATM 15 C UNK 0 2.496 1.254 2.387 0.00 0.00 C+0 HETATM 16 O UNK 0 2.826 -0.118 2.369 0.00 0.00 O+0 HETATM 17 C UNK 0 0.368 1.935 1.386 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.577 2.167 0.297 0.00 0.00 C+0 HETATM 19 N UNK 0 -1.937 2.078 0.653 0.00 0.00 N+0 HETATM 20 C UNK 0 -2.642 0.923 0.930 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.226 -0.042 1.991 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.911 -0.337 2.102 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.975 -1.374 1.621 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.985 -2.109 2.792 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.350 -1.006 1.234 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.289 -2.002 1.347 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.147 -2.054 0.273 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.528 -2.405 0.650 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.181 -1.308 1.412 0.00 0.00 C+0 HETATM 30 O UNK 0 -8.220 -0.147 0.654 0.00 0.00 O+0 HETATM 31 O UNK 0 -8.268 -2.700 -0.507 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.745 -2.089 -1.657 0.00 0.00 C+0 HETATM 33 O UNK 0 -8.724 -2.192 -2.670 0.00 0.00 O+0 HETATM 34 C UNK 0 -9.606 -1.150 -2.672 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.994 -1.446 -3.114 0.00 0.00 C+0 HETATM 36 C UNK 0 -11.755 -2.426 -2.277 0.00 0.00 C+0 HETATM 37 O UNK 0 -12.068 -1.884 -1.051 0.00 0.00 O+0 HETATM 38 O UNK 0 -11.686 -0.264 -3.385 0.00 0.00 O+0 HETATM 39 C UNK 0 -11.247 0.745 -2.474 0.00 0.00 C+0 HETATM 40 O UNK 0 -12.143 1.792 -2.452 0.00 0.00 O+0 HETATM 41 C UNK 0 -13.014 1.732 -1.362 0.00 0.00 C+0 HETATM 42 C UNK 0 -14.419 2.019 -1.816 0.00 0.00 C+0 HETATM 43 C UNK 0 -14.950 0.991 -2.763 0.00 0.00 C+0 HETATM 44 O UNK 0 -15.139 -0.205 -2.082 0.00 0.00 O+0 HETATM 45 O UNK 0 -15.241 2.332 -0.743 0.00 0.00 O+0 HETATM 46 C UNK 0 -14.778 1.624 0.422 0.00 0.00 C+0 HETATM 47 O UNK 0 -15.855 1.653 1.276 0.00 0.00 O+0 HETATM 48 C UNK 0 -16.466 0.431 1.376 0.00 0.00 C+0 HETATM 49 C UNK 0 -17.857 0.512 0.765 0.00 0.00 C+0 HETATM 50 O UNK 0 -17.636 0.918 -0.582 0.00 0.00 O+0 HETATM 51 C UNK 0 -18.761 1.494 1.411 0.00 0.00 C+0 HETATM 52 O UNK 0 -19.040 1.122 2.707 0.00 0.00 O+0 HETATM 53 C UNK 0 -16.411 -0.251 2.698 0.00 0.00 C+0 HETATM 54 O UNK 0 -16.867 0.458 3.778 0.00 0.00 O+0 HETATM 55 C UNK 0 -15.117 -0.970 3.004 0.00 0.00 C+0 HETATM 56 O UNK 0 -15.368 -1.841 4.111 0.00 0.00 O+0 HETATM 57 C UNK 0 -14.672 -1.885 1.916 0.00 0.00 C+0 HETATM 58 O UNK 0 -14.661 -3.129 2.101 0.00 0.00 O+0 HETATM 59 C UNK 0 -13.533 2.284 0.931 0.00 0.00 C+0 HETATM 60 O UNK 0 -13.828 3.401 1.717 0.00 0.00 O+0 HETATM 61 C UNK 0 -12.729 2.778 -0.283 0.00 0.00 C+0 HETATM 62 O UNK 0 -11.395 2.882 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -9.895 1.223 -2.845 0.00 0.00 C+0 HETATM 64 O UNK 0 -9.871 2.247 -3.762 0.00 0.00 O+0 HETATM 65 C UNK 0 -9.150 0.036 -3.567 0.00 0.00 C+0 HETATM 66 O UNK 0 -7.822 0.282 -3.507 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.416 -2.531 -2.080 0.00 0.00 C+0 HETATM 68 O UNK 0 -6.407 -3.619 -2.954 0.00 0.00 O+0 HETATM 69 C UNK 0 -5.643 -3.006 -0.845 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.299 -2.821 -1.067 0.00 0.00 O+0 HETATM 71 O UNK 0 -4.723 0.197 1.857 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.106 1.284 1.332 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.826 1.907 0.175 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.214 1.479 -0.969 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.274 0.809 -1.606 0.00 0.00 O+0 HETATM 76 C UNK 0 0.900 0.478 -0.863 0.00 0.00 C+0 HETATM 77 O UNK 0 1.282 0.011 -2.105 0.00 0.00 O+0 HETATM 78 C UNK 0 4.866 -0.486 -1.598 0.00 0.00 C+0 HETATM 79 O UNK 0 4.054 -1.346 -2.275 0.00 0.00 O+0 HETATM 80 C UNK 0 5.744 -1.208 -0.533 0.00 0.00 C+0 HETATM 81 O UNK 0 6.398 -2.219 -1.178 0.00 0.00 O+0 HETATM 82 C UNK 0 9.530 -2.054 0.603 0.00 0.00 C+0 HETATM 83 O UNK 0 8.511 -2.958 0.960 0.00 0.00 O+0 HETATM 84 C UNK 0 10.404 -1.773 1.838 0.00 0.00 C+0 HETATM 85 O UNK 0 10.737 -2.988 2.396 0.00 0.00 O+0 HETATM 86 C UNK 0 11.610 -0.934 1.426 0.00 0.00 C+0 HETATM 87 N UNK 0 12.241 -0.323 2.494 0.00 0.00 N+0 HETATM 88 C UNK 0 13.495 0.216 2.592 0.00 0.00 C+0 HETATM 89 C UNK 0 14.645 -0.746 2.426 0.00 0.00 C+0 HETATM 90 C UNK 0 15.711 -0.424 1.735 0.00 0.00 C+0 HETATM 91 C UNK 0 16.824 -1.469 1.636 0.00 0.00 C+0 HETATM 92 O UNK 0 17.957 -0.930 2.191 0.00 0.00 O+0 HETATM 93 C UNK 0 15.951 0.850 1.012 0.00 0.00 C+0 HETATM 94 O UNK 0 16.630 0.532 -0.151 0.00 0.00 O+0 HETATM 95 C UNK 0 17.745 1.295 -0.404 0.00 0.00 C+0 HETATM 96 O UNK 0 18.945 0.584 -0.211 0.00 0.00 O+0 HETATM 97 C UNK 0 19.094 -0.363 -1.206 0.00 0.00 C+0 HETATM 98 C UNK 0 20.025 -1.492 -0.864 0.00 0.00 C+0 HETATM 99 O UNK 0 20.028 -2.325 -2.006 0.00 0.00 O+0 HETATM 100 C UNK 0 19.552 0.383 -2.445 0.00 0.00 C+0 HETATM 101 O UNK 0 19.736 -0.511 -3.505 0.00 0.00 O+0 HETATM 102 C UNK 0 18.483 1.350 -2.828 0.00 0.00 C+0 HETATM 103 O UNK 0 19.113 2.374 -3.567 0.00 0.00 O+0 HETATM 104 C UNK 0 17.723 1.994 -1.723 0.00 0.00 C+0 HETATM 105 O UNK 0 16.370 2.037 -2.156 0.00 0.00 O+0 HETATM 106 C UNK 0 14.572 1.475 0.689 0.00 0.00 C+0 HETATM 107 O UNK 0 14.809 2.799 0.334 0.00 0.00 O+0 HETATM 108 C UNK 0 13.864 1.544 2.048 0.00 0.00 C+0 HETATM 109 O UNK 0 12.830 2.442 2.108 0.00 0.00 O+0 HETATM 110 H UNK 0 12.100 -1.496 -1.028 0.00 0.00 H+0 HETATM 111 H UNK 0 12.013 0.237 -1.651 0.00 0.00 H+0 HETATM 112 H UNK 0 10.547 -0.722 -1.600 0.00 0.00 H+0 HETATM 113 H UNK 0 11.779 0.966 0.346 0.00 0.00 H+0 HETATM 114 H UNK 0 8.791 -0.690 -0.969 0.00 0.00 H+0 HETATM 115 H UNK 0 7.279 0.171 -1.144 0.00 0.00 H+0 HETATM 116 H UNK 0 5.323 0.437 1.210 0.00 0.00 H+0 HETATM 117 H UNK 0 7.449 2.514 0.466 0.00 0.00 H+0 HETATM 118 H UNK 0 6.143 2.692 1.675 0.00 0.00 H+0 HETATM 119 H UNK 0 8.224 2.081 2.551 0.00 0.00 H+0 HETATM 120 H UNK 0 3.732 1.372 -1.797 0.00 0.00 H+0 HETATM 121 H UNK 0 2.239 2.054 -0.769 0.00 0.00 H+0 HETATM 122 H UNK 0 3.446 1.813 2.312 0.00 0.00 H+0 HETATM 123 H UNK 0 1.945 1.461 3.333 0.00 0.00 H+0 HETATM 124 H UNK 0 3.521 -0.344 3.027 0.00 0.00 H+0 HETATM 125 H UNK 0 0.106 2.148 2.446 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.432 3.299 0.059 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.312 2.971 1.000 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.781 0.314 -0.011 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.647 0.253 2.965 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.601 -0.465 3.024 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.360 -1.847 0.872 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.706 -1.590 3.595 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.391 -0.694 0.148 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.106 -1.072 -0.303 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.565 -3.311 1.335 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.236 -1.541 1.698 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.579 -1.071 2.329 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.704 0.575 1.124 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.777 -1.010 -1.368 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.535 -0.713 -1.622 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.874 -1.966 -4.130 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.140 -3.330 -2.125 0.00 0.00 H+0 HETATM 143 H UNK 0 -12.697 -2.674 -2.836 0.00 0.00 H+0 HETATM 144 H UNK 0 -11.376 -2.199 -0.382 0.00 0.00 H+0 HETATM 145 H UNK 0 -11.293 0.278 -1.460 0.00 0.00 H+0 HETATM 146 H UNK 0 -12.844 0.720 -0.911 0.00 0.00 H+0 HETATM 147 H UNK 0 -14.349 2.982 -2.407 0.00 0.00 H+0 HETATM 148 H UNK 0 -15.902 1.402 -3.174 0.00 0.00 H+0 HETATM 149 H UNK 0 -14.185 0.887 -3.582 0.00 0.00 H+0 HETATM 150 H UNK 0 -16.086 -0.488 -2.296 0.00 0.00 H+0 HETATM 151 H UNK 0 -14.598 0.576 0.108 0.00 0.00 H+0 HETATM 152 H UNK 0 -15.867 -0.259 0.683 0.00 0.00 H+0 HETATM 153 H UNK 0 -18.246 -0.512 0.692 0.00 0.00 H+0 HETATM 154 H UNK 0 -17.968 1.845 -0.691 0.00 0.00 H+0 HETATM 155 H UNK 0 -18.444 2.555 1.293 0.00 0.00 H+0 HETATM 156 H UNK 0 -19.756 1.457 0.863 0.00 0.00 H+0 HETATM 157 H UNK 0 -19.973 0.750 2.822 0.00 0.00 H+0 HETATM 158 H UNK 0 -17.176 -1.116 2.593 0.00 0.00 H+0 HETATM 159 H UNK 0 -17.139 -0.167 4.515 0.00 0.00 H+0 HETATM 160 H UNK 0 -14.286 -0.297 3.250 0.00 0.00 H+0 HETATM 161 H UNK 0 -15.872 -2.647 3.806 0.00 0.00 H+0 HETATM 162 H UNK 0 -14.345 -1.593 0.945 0.00 0.00 H+0 HETATM 163 H UNK 0 -12.938 1.574 1.504 0.00 0.00 H+0 HETATM 164 H UNK 0 -14.111 3.049 2.605 0.00 0.00 H+0 HETATM 165 H UNK 0 -13.135 3.736 -0.599 0.00 0.00 H+0 HETATM 166 H UNK 0 -11.307 2.828 1.009 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.333 1.478 -1.919 0.00 0.00 H+0 HETATM 168 H UNK 0 -10.003 3.093 -3.273 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.527 -0.133 -4.548 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.550 1.088 -2.998 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.854 -1.696 -2.528 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.329 -3.389 -3.892 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.843 -4.052 -0.618 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.803 -3.626 -1.305 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.029 2.082 2.130 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.570 3.001 0.136 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.658 1.414 -0.791 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.910 1.857 0.371 0.00 0.00 H+0 HETATM 179 H UNK 0 0.200 2.263 -1.690 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.905 0.055 -2.163 0.00 0.00 H+0 HETATM 181 H UNK 0 0.587 -0.355 -0.228 0.00 0.00 H+0 HETATM 182 H UNK 0 1.143 0.773 -2.762 0.00 0.00 H+0 HETATM 183 H UNK 0 5.641 -0.131 -2.339 0.00 0.00 H+0 HETATM 184 H UNK 0 4.160 -2.238 -1.887 0.00 0.00 H+0 HETATM 185 H UNK 0 5.151 -1.470 0.329 0.00 0.00 H+0 HETATM 186 H UNK 0 6.225 -2.320 -2.139 0.00 0.00 H+0 HETATM 187 H UNK 0 10.158 -2.545 -0.140 0.00 0.00 H+0 HETATM 188 H UNK 0 8.201 -2.805 1.898 0.00 0.00 H+0 HETATM 189 H UNK 0 9.810 -1.151 2.526 0.00 0.00 H+0 HETATM 190 H UNK 0 11.356 -2.828 3.153 0.00 0.00 H+0 HETATM 191 H UNK 0 12.344 -1.673 0.891 0.00 0.00 H+0 HETATM 192 H UNK 0 11.699 -0.402 3.414 0.00 0.00 H+0 HETATM 193 H UNK 0 13.616 0.419 3.774 0.00 0.00 H+0 HETATM 194 H UNK 0 14.549 -1.702 2.899 0.00 0.00 H+0 HETATM 195 H UNK 0 16.499 -2.399 2.173 0.00 0.00 H+0 HETATM 196 H UNK 0 17.014 -1.644 0.559 0.00 0.00 H+0 HETATM 197 H UNK 0 18.465 -1.602 2.748 0.00 0.00 H+0 HETATM 198 H UNK 0 16.427 1.615 1.647 0.00 0.00 H+0 HETATM 199 H UNK 0 17.796 2.085 0.407 0.00 0.00 H+0 HETATM 200 H UNK 0 18.101 -0.818 -1.511 0.00 0.00 H+0 HETATM 201 H UNK 0 19.602 -2.099 -0.052 0.00 0.00 H+0 HETATM 202 H UNK 0 21.054 -1.190 -0.694 0.00 0.00 H+0 HETATM 203 H UNK 0 20.634 -3.093 -1.925 0.00 0.00 H+0 HETATM 204 H UNK 0 20.506 0.913 -2.237 0.00 0.00 H+0 HETATM 205 H UNK 0 18.922 -1.075 -3.606 0.00 0.00 H+0 HETATM 206 H UNK 0 17.802 0.840 -3.574 0.00 0.00 H+0 HETATM 207 H UNK 0 18.590 2.570 -4.380 0.00 0.00 H+0 HETATM 208 H UNK 0 17.991 3.084 -1.620 0.00 0.00 H+0 HETATM 209 H UNK 0 16.020 1.119 -2.266 0.00 0.00 H+0 HETATM 210 H UNK 0 14.045 0.887 -0.042 0.00 0.00 H+0 HETATM 211 H UNK 0 14.235 3.047 -0.423 0.00 0.00 H+0 HETATM 212 H UNK 0 14.666 2.024 2.728 0.00 0.00 H+0 HETATM 213 H UNK 0 12.733 2.995 1.317 0.00 0.00 H+0 CONECT 1 2 110 111 112 CONECT 2 1 3 86 113 CONECT 3 2 4 CONECT 4 3 5 82 114 CONECT 5 4 6 CONECT 6 5 7 80 115 CONECT 7 6 8 10 116 CONECT 8 7 9 117 118 CONECT 9 8 119 CONECT 10 7 11 CONECT 11 10 12 78 120 CONECT 12 11 13 CONECT 13 12 14 76 121 CONECT 14 13 15 17 CONECT 15 14 16 122 123 CONECT 16 15 124 CONECT 17 14 18 125 CONECT 18 17 19 74 126 CONECT 19 18 20 127 CONECT 20 19 21 72 128 CONECT 21 20 22 23 129 CONECT 22 21 130 CONECT 23 21 24 25 131 CONECT 24 23 132 CONECT 25 23 26 71 133 CONECT 26 25 27 CONECT 27 26 28 69 134 CONECT 28 27 29 31 135 CONECT 29 28 30 136 137 CONECT 30 29 138 CONECT 31 28 32 CONECT 32 31 33 67 139 CONECT 33 32 34 CONECT 34 33 35 65 140 CONECT 35 34 36 38 141 CONECT 36 35 37 142 143 CONECT 37 36 144 CONECT 38 35 39 CONECT 39 38 40 63 145 CONECT 40 39 41 CONECT 41 40 42 61 146 CONECT 42 41 43 45 147 CONECT 43 42 44 148 149 CONECT 44 43 150 CONECT 45 42 46 CONECT 46 45 47 59 151 CONECT 47 46 48 CONECT 48 47 49 53 152 CONECT 49 48 50 51 153 CONECT 50 49 154 CONECT 51 49 52 155 156 CONECT 52 51 157 CONECT 53 48 54 55 158 CONECT 54 53 159 CONECT 55 53 56 57 160 CONECT 56 55 161 CONECT 57 55 58 162 CONECT 58 57 CONECT 59 46 60 61 163 CONECT 60 59 164 CONECT 61 59 62 41 165 CONECT 62 61 166 CONECT 63 39 64 65 167 CONECT 64 63 168 CONECT 65 63 66 34 169 CONECT 66 65 170 CONECT 67 32 68 69 171 CONECT 68 67 172 CONECT 69 67 70 27 173 CONECT 70 69 174 CONECT 71 25 72 CONECT 72 71 73 20 175 CONECT 73 72 176 177 178 CONECT 74 18 75 76 179 CONECT 75 74 180 CONECT 76 74 77 13 181 CONECT 77 76 182 CONECT 78 11 79 80 183 CONECT 79 78 184 CONECT 80 78 81 6 185 CONECT 81 80 186 CONECT 82 4 83 84 187 CONECT 83 82 188 CONECT 84 82 85 86 189 CONECT 85 84 190 CONECT 86 84 87 2 191 CONECT 87 86 88 192 CONECT 88 87 89 108 193 CONECT 89 88 90 194 CONECT 90 89 91 93 CONECT 91 90 92 195 196 CONECT 92 91 197 CONECT 93 90 94 106 198 CONECT 94 93 95 CONECT 95 94 96 104 199 CONECT 96 95 97 CONECT 97 96 98 100 200 CONECT 98 97 99 201 202 CONECT 99 98 203 CONECT 100 97 101 102 204 CONECT 101 100 205 CONECT 102 100 103 104 206 CONECT 103 102 207 CONECT 104 102 105 95 208 CONECT 105 104 209 CONECT 106 93 107 108 210 CONECT 107 106 211 CONECT 108 106 109 88 212 CONECT 109 108 213 CONECT 110 1 CONECT 111 1 CONECT 112 1 CONECT 113 2 CONECT 114 4 CONECT 115 6 CONECT 116 7 CONECT 117 8 CONECT 118 8 CONECT 119 9 CONECT 120 11 CONECT 121 13 CONECT 122 15 CONECT 123 15 CONECT 124 16 CONECT 125 17 CONECT 126 18 CONECT 127 19 CONECT 128 20 CONECT 129 21 CONECT 130 22 CONECT 131 23 CONECT 132 24 CONECT 133 25 CONECT 134 27 CONECT 135 28 CONECT 136 29 CONECT 137 29 CONECT 138 30 CONECT 139 32 CONECT 140 34 CONECT 141 35 CONECT 142 36 CONECT 143 36 CONECT 144 37 CONECT 145 39 CONECT 146 41 CONECT 147 42 CONECT 148 43 CONECT 149 43 CONECT 150 44 CONECT 151 46 CONECT 152 48 CONECT 153 49 CONECT 154 50 CONECT 155 51 CONECT 156 51 CONECT 157 52 CONECT 158 53 CONECT 159 54 CONECT 160 55 CONECT 161 56 CONECT 162 57 CONECT 163 59 CONECT 164 60 CONECT 165 61 CONECT 166 62 CONECT 167 63 CONECT 168 64 CONECT 169 65 CONECT 170 66 CONECT 171 67 CONECT 172 68 CONECT 173 69 CONECT 174 70 CONECT 175 72 CONECT 176 73 CONECT 177 73 CONECT 178 73 CONECT 179 74 CONECT 180 75 CONECT 181 76 CONECT 182 77 CONECT 183 78 CONECT 184 79 CONECT 185 80 CONECT 186 81 CONECT 187 82 CONECT 188 83 CONECT 189 84 CONECT 190 85 CONECT 191 86 CONECT 192 87 CONECT 193 88 CONECT 194 89 CONECT 195 91 CONECT 196 91 CONECT 197 92 CONECT 198 93 CONECT 199 95 CONECT 200 97 CONECT 201 98 CONECT 202 98 CONECT 203 99 CONECT 204 100 CONECT 205 101 CONECT 206 102 CONECT 207 103 CONECT 208 104 CONECT 209 105 CONECT 210 106 CONECT 211 107 CONECT 212 108 CONECT 213 109 MASTER 0 0 0 0 0 0 0 0 213 0 442 0 END SMILES for NP0007441 (Acarviostatin II13)[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@]([H])(N([H])[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]([H])([C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])=O)O[C@]8([H])C([H])([H])O[H])O[C@]7([H])C([H])([H])O[H])O[C@]6([H])C([H])([H])O[H])O[C@]5([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])O[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0007441 (Acarviostatin II13)InChI=1S/C62H104N2O45/c1-14-27(63-18-3-16(5-65)49(36(83)29(18)76)103-58-44(91)35(82)32(79)22(9-69)98-58)33(80)42(89)56(96-14)106-52-23(10-70)99-59(45(92)38(52)85)104-50-17(6-66)4-19(30(77)37(50)84)64-28-15(2)97-57(43(90)34(28)81)107-53-24(11-71)101-61(47(94)40(53)87)109-55-26(13-73)102-62(48(95)41(55)88)108-54-25(12-72)100-60(46(93)39(54)86)105-51(21(75)8-68)31(78)20(74)7-67/h3-4,7,14-15,18-66,68-95H,5-6,8-13H2,1-2H3/t14-,15-,18+,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1 3D Structure for NP0007441 (Acarviostatin II13) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H104N2O45 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1597.4830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1596.59111 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C)[C@@H](N[C@H]4C=C(CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H104N2O45/c1-14-27(63-18-3-16(5-65)49(36(83)29(18)76)103-58-44(91)35(82)32(79)22(9-69)98-58)33(80)42(89)56(96-14)106-52-23(10-70)99-59(45(92)38(52)85)104-50-17(6-66)4-19(30(77)37(50)84)64-28-15(2)97-57(43(90)34(28)81)107-53-24(11-71)101-61(47(94)40(53)87)109-55-26(13-73)102-62(48(95)41(55)88)108-54-25(12-72)100-60(46(93)39(54)86)105-51(21(75)8-68)31(78)20(74)7-67/h3-4,7,14-15,18-66,68-95H,5-6,8-13H2,1-2H3/t14-,15-,18+,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JUMKJMGZGCOWOK-LMMHDOGYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Aminocyclitol glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA014818 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438050 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587230 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
