Showing NP-Card for scillanostaside H (NP0042322)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 00:00:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:17:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042322 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | scillanostaside H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | scillanostaside H is found in Scilla scilloides Druce (Liliaceae). scillanostaside H was first documented in 2013 (Ono, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0042322 (scillanostaside H)
Mrv1652306212102003D
155163 0 0 0 0 999 V2000
3.9146 5.1006 -8.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 4.6724 -6.7529 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2757 4.8369 -6.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2755 5.1632 -6.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 4.6324 -4.5762 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7289 4.5213 -4.0168 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5522 3.5498 -2.8563 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0725 4.3340 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5322 2.5653 -3.4648 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1942 1.6188 -4.5255 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5265 0.2328 -4.3921 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2421 0.4833 -3.5828 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1501 0.9529 -4.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5908 -0.6857 -2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 -0.4555 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 0.9475 -1.0955 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5537 2.0864 -1.7846 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7683 1.5579 -2.5536 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7833 0.9354 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 -1.6045 -0.9628 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0207 -1.9075 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -1.1476 -0.4937 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4070 -2.2028 -0.5775 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0728 -3.6180 -0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5964 -3.6895 1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 -3.7523 2.0793 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5317 -2.4646 2.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 -2.4514 3.7383 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6304 -1.0007 4.2327 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1880 -0.1301 3.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5787 -0.3575 3.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7929 -0.7939 1.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4667 0.2015 0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2822 1.4748 0.8852 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9150 2.4750 -0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 2.0009 2.3036 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8564 3.1785 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 0.9233 3.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8052 0.6737 3.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 0.3580 4.5679 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6732 -0.7697 5.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1185 -1.1723 6.3931 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1906 -2.2944 6.8742 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8731 -1.7689 7.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5704 -1.6401 6.2953 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0857 -2.0190 7.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4246 -0.5059 5.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7681 -0.9924 5.5506 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8713 0.0290 4.3969 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7148 1.1475 4.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4737 1.6905 2.7622 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5631 2.8031 2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2096 3.9543 2.2778 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2970 3.4184 1.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3465 4.3693 1.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7359 3.0164 -0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3635 4.2111 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7856 2.2466 2.1897 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5268 1.2901 1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 -3.3815 4.8702 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9896 -3.4622 5.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -4.7900 4.3135 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2610 -5.6213 5.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1458 -4.7601 3.1131 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2318 -6.0881 2.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 -4.0822 -1.2997 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4122 -4.7724 -2.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0990 -5.1525 -0.6744 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3607 -6.2132 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 -2.8443 -1.9087 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2616 -3.2119 -2.5909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7656 -2.0562 -3.4513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6211 3.4405 -4.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 4.9808 -8.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 6.1507 -8.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 4.4983 -8.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 5.2774 -6.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6227 3.6210 -6.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7932 5.4832 -4.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4226 4.0971 -4.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1349 5.4962 -3.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5015 3.0636 -2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7733 5.1442 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0207 3.7058 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0865 4.7841 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0548 1.9944 -5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2709 1.5040 -4.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3346 -0.2071 -5.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 -0.4500 -3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 0.1197 -5.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 1.3310 -4.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 1.7213 -5.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1452 0.8840 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 1.2737 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 2.6321 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 2.8142 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9671 1.6094 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7568 0.7233 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 -0.0030 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -1.0539 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6722 -2.7426 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 -2.1345 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3452 -0.3084 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -0.7679 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 -2.1764 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 -1.9142 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 -4.3065 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3470 -4.0981 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4514 -2.7960 3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6373 -0.5976 4.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2316 -0.9282 5.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9397 -1.1842 3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3896 0.4088 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 -0.2152 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 1.2689 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1903 3.3246 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0121 2.3285 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7589 2.8651 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1115 1.3124 4.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2385 1.2301 5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0182 -0.3223 7.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 -3.0933 6.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5195 -2.7150 7.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2437 -2.4609 6.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6492 -2.5165 5.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0521 -2.1105 7.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5037 0.3074 6.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2380 -0.2871 5.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0071 -0.7392 3.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0584 0.9338 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4636 4.5698 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6300 4.5569 3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0015 4.9842 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8591 2.3663 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5014 2.5227 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9574 3.9294 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4430 2.5883 3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3364 1.7533 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 -3.0095 5.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6692 -4.2107 6.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 -5.2486 4.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 -6.4266 4.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 -4.4895 3.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7261 -6.0033 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 -4.0802 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 -5.1490 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1855 -5.6241 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 -4.7291 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7551 -5.6070 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 -6.8524 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2946 -2.4744 -2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 -3.4752 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 -4.0889 -3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 -2.2478 -3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2372 -2.0776 -4.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
17 16 1 0 0 0 0
18 12 1 0 0 0 0
9 73 1 6 0 0 0
34 36 1 0 0 0 0
36 38 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
10 9 1 0 0 0 0
9 18 1 0 0 0 0
38 31 1 0 0 0 0
20 21 1 1 0 0 0
16 15 1 0 0 0 0
14 15 2 0 0 0 0
26 64 1 0 0 0 0
20 15 1 0 0 0 0
23 24 1 0 0 0 0
64 62 1 0 0 0 0
66 68 1 1 0 0 0
62 60 1 0 0 0 0
66 67 1 0 0 0 0
60 28 1 0 0 0 0
12 13 1 6 0 0 0
24 25 1 0 0 0 0
28 27 1 0 0 0 0
68 69 1 0 0 0 0
27 26 1 0 0 0 0
70151 1 6 0 0 0
18 19 1 1 0 0 0
60 61 1 0 0 0 0
7 8 1 0 0 0 0
62 63 1 0 0 0 0
5 3 1 0 0 0 0
64 65 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
31 32 1 0 0 0 0
3 4 2 0 0 0 0
29 30 1 0 0 0 0
73 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
23 22 1 0 0 0 0
24 66 1 0 0 0 0
66 70 1 0 0 0 0
20 22 1 0 0 0 0
20 70 1 0 0 0 0
7 9 1 0 0 0 0
32 33 1 0 0 0 0
40 49 1 0 0 0 0
49 47 1 0 0 0 0
47 45 1 0 0 0 0
45 42 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
33 34 1 0 0 0 0
43 44 1 0 0 0 0
31 30 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 14 1 0 0 0 0
14 12 1 0 0 0 0
18 17 1 0 0 0 0
54 58 1 0 0 0 0
58 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
58 59 1 0 0 0 0
51 50 1 0 0 0 0
36 37 1 0 0 0 0
56 57 1 0 0 0 0
34 35 1 0 0 0 0
38 39 1 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
42 43 1 0 0 0 0
40 39 1 0 0 0 0
35116 1 0 0 0 0
34115 1 1 0 0 0
31112 1 1 0 0 0
33113 1 0 0 0 0
33114 1 0 0 0 0
38119 1 1 0 0 0
36117 1 6 0 0 0
37118 1 0 0 0 0
5 79 1 1 0 0 0
6 80 1 0 0 0 0
6 81 1 0 0 0 0
7 82 1 1 0 0 0
26108 1 6 0 0 0
60139 1 1 0 0 0
61140 1 0 0 0 0
62141 1 6 0 0 0
63142 1 0 0 0 0
64143 1 1 0 0 0
65144 1 0 0 0 0
29110 1 0 0 0 0
29111 1 0 0 0 0
28109 1 6 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
24107 1 1 0 0 0
22103 1 0 0 0 0
22104 1 0 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
72154 1 0 0 0 0
72155 1 0 0 0 0
17 95 1 0 0 0 0
17 96 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
21100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
67145 1 0 0 0 0
67146 1 0 0 0 0
67147 1 0 0 0 0
13 90 1 0 0 0 0
13 91 1 0 0 0 0
13 92 1 0 0 0 0
69150 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
19 99 1 0 0 0 0
8 83 1 0 0 0 0
8 84 1 0 0 0 0
8 85 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
40120 1 1 0 0 0
45125 1 6 0 0 0
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47127 1 1 0 0 0
48128 1 0 0 0 0
49129 1 6 0 0 0
43122 1 0 0 0 0
43123 1 0 0 0 0
42121 1 1 0 0 0
44124 1 0 0 0 0
58137 1 1 0 0 0
51130 1 6 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
55133 1 0 0 0 0
56134 1 0 0 0 0
56135 1 0 0 0 0
59138 1 0 0 0 0
57136 1 0 0 0 0
M END
3D MOL for NP0042322 (scillanostaside H)
RDKit 3D
155163 0 0 0 0 0 0 0 0999 V2000
3.9146 5.1006 -8.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 4.6724 -6.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2757 4.8369 -6.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2755 5.1632 -6.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 4.6324 -4.5762 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7289 4.5213 -4.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5522 3.5498 -2.8563 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0725 4.3340 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5322 2.5653 -3.4648 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1942 1.6188 -4.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5265 0.2328 -4.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2421 0.4833 -3.5828 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1501 0.9529 -4.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5908 -0.6857 -2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 -0.4555 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 0.9475 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5537 2.0864 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7683 1.5579 -2.5536 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7833 0.9354 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 -1.6045 -0.9628 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0207 -1.9075 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -1.1476 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -2.2028 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0728 -3.6180 -0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5964 -3.6895 1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 -3.7523 2.0793 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5317 -2.4646 2.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 -2.4514 3.7383 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6304 -1.0007 4.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1880 -0.1301 3.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5787 -0.3575 3.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7929 -0.7939 1.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4667 0.2015 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 1.4748 0.8852 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9150 2.4750 -0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 2.0009 2.3036 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8564 3.1785 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 0.9233 3.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8052 0.6737 3.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 0.3580 4.5679 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6732 -0.7697 5.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1185 -1.1723 6.3931 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1906 -2.2944 6.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 -1.7689 7.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5704 -1.6401 6.2953 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0857 -2.0190 7.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4246 -0.5059 5.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7681 -0.9924 5.5506 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8713 0.0290 4.3969 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7148 1.1475 4.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4737 1.6905 2.7622 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5631 2.8031 2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2096 3.9543 2.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2970 3.4184 1.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3465 4.3693 1.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7359 3.0164 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3635 4.2111 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7856 2.2466 2.1897 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5268 1.2901 1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 -3.3815 4.8702 C 0 0 1 0 0 0 0 0 0 0 0 0
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17 16 1 0
18 12 1 0
9 73 1 6
34 36 1 0
36 38 1 0
12 11 1 0
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10 9 1 0
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38 31 1 0
20 21 1 1
16 15 1 0
14 15 2 0
26 64 1 0
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56135 1 0
59138 1 0
57136 1 0
M END
3D SDF for NP0042322 (scillanostaside H)
Mrv1652306212102003D
155163 0 0 0 0 999 V2000
3.9146 5.1006 -8.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 4.6724 -6.7529 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2757 4.8369 -6.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2755 5.1632 -6.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 4.6324 -4.5762 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7289 4.5213 -4.0168 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5522 3.5498 -2.8563 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0725 4.3340 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5322 2.5653 -3.4648 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1942 1.6188 -4.5255 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5265 0.2328 -4.3921 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2421 0.4833 -3.5828 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1501 0.9529 -4.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5908 -0.6857 -2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 -0.4555 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 0.9475 -1.0955 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5537 2.0864 -1.7846 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7683 1.5579 -2.5536 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7833 0.9354 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 -1.6045 -0.9628 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0207 -1.9075 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -1.1476 -0.4937 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4070 -2.2028 -0.5775 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0728 -3.6180 -0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.0857 -2.0190 7.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4246 -0.5059 5.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7681 -0.9924 5.5506 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8713 0.0290 4.3969 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7148 1.1475 4.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4737 1.6905 2.7622 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.5268 1.2901 1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1458 -4.7601 3.1131 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2318 -6.0881 2.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 -4.0822 -1.2997 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4122 -4.7724 -2.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0990 -5.1525 -0.6744 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3607 -6.2132 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 -2.8443 -1.9087 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2616 -3.2119 -2.5909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7656 -2.0562 -3.4513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6211 3.4405 -4.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 4.9808 -8.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 6.1507 -8.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.5015 3.0636 -2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0548 1.9944 -5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3346 -0.2071 -5.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 -0.4500 -3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 0.1197 -5.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 1.3310 -4.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 1.7213 -5.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1452 0.8840 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 1.2737 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 2.6321 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 2.8142 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9671 1.6094 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7568 0.7233 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 -0.0030 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -1.0539 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6722 -2.7426 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 -2.1345 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3452 -0.3084 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -0.7679 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1442 -4.0889 -3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 -2.2478 -3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2372 -2.0776 -4.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
17 16 1 0 0 0 0
18 12 1 0 0 0 0
9 73 1 6 0 0 0
34 36 1 0 0 0 0
36 38 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
10 9 1 0 0 0 0
9 18 1 0 0 0 0
38 31 1 0 0 0 0
20 21 1 1 0 0 0
16 15 1 0 0 0 0
14 15 2 0 0 0 0
26 64 1 0 0 0 0
20 15 1 0 0 0 0
23 24 1 0 0 0 0
64 62 1 0 0 0 0
66 68 1 1 0 0 0
62 60 1 0 0 0 0
66 67 1 0 0 0 0
60 28 1 0 0 0 0
12 13 1 6 0 0 0
24 25 1 0 0 0 0
28 27 1 0 0 0 0
68 69 1 0 0 0 0
27 26 1 0 0 0 0
70151 1 6 0 0 0
18 19 1 1 0 0 0
60 61 1 0 0 0 0
7 8 1 0 0 0 0
62 63 1 0 0 0 0
5 3 1 0 0 0 0
64 65 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
31 32 1 0 0 0 0
3 4 2 0 0 0 0
29 30 1 0 0 0 0
73 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
23 22 1 0 0 0 0
24 66 1 0 0 0 0
66 70 1 0 0 0 0
20 22 1 0 0 0 0
20 70 1 0 0 0 0
7 9 1 0 0 0 0
32 33 1 0 0 0 0
40 49 1 0 0 0 0
49 47 1 0 0 0 0
47 45 1 0 0 0 0
45 42 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
33 34 1 0 0 0 0
43 44 1 0 0 0 0
31 30 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 14 1 0 0 0 0
14 12 1 0 0 0 0
18 17 1 0 0 0 0
54 58 1 0 0 0 0
58 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
58 59 1 0 0 0 0
51 50 1 0 0 0 0
36 37 1 0 0 0 0
56 57 1 0 0 0 0
34 35 1 0 0 0 0
38 39 1 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
42 43 1 0 0 0 0
40 39 1 0 0 0 0
35116 1 0 0 0 0
34115 1 1 0 0 0
31112 1 1 0 0 0
33113 1 0 0 0 0
33114 1 0 0 0 0
38119 1 1 0 0 0
36117 1 6 0 0 0
37118 1 0 0 0 0
5 79 1 1 0 0 0
6 80 1 0 0 0 0
6 81 1 0 0 0 0
7 82 1 1 0 0 0
26108 1 6 0 0 0
60139 1 1 0 0 0
61140 1 0 0 0 0
62141 1 6 0 0 0
63142 1 0 0 0 0
64143 1 1 0 0 0
65144 1 0 0 0 0
29110 1 0 0 0 0
29111 1 0 0 0 0
28109 1 6 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
24107 1 1 0 0 0
22103 1 0 0 0 0
22104 1 0 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
72154 1 0 0 0 0
72155 1 0 0 0 0
17 95 1 0 0 0 0
17 96 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
21100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
67145 1 0 0 0 0
67146 1 0 0 0 0
67147 1 0 0 0 0
13 90 1 0 0 0 0
13 91 1 0 0 0 0
13 92 1 0 0 0 0
69150 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
19 99 1 0 0 0 0
8 83 1 0 0 0 0
8 84 1 0 0 0 0
8 85 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
40120 1 1 0 0 0
45125 1 6 0 0 0
46126 1 0 0 0 0
47127 1 1 0 0 0
48128 1 0 0 0 0
49129 1 6 0 0 0
43122 1 0 0 0 0
43123 1 0 0 0 0
42121 1 1 0 0 0
44124 1 0 0 0 0
58137 1 1 0 0 0
51130 1 6 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
55133 1 0 0 0 0
56134 1 0 0 0 0
56135 1 0 0 0 0
59138 1 0 0 0 0
57136 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042322
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C6=C(C([H])([H])C([H])([H])[C@@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])O[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5(O[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@@]5([H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C6([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H82O22/c1-7-26(55)28-16-23(2)51(73-28)15-14-48(5)25-8-9-31-46(3,24(25)10-13-49(48,51)6)12-11-32(47(31,4)20-53)70-42-38(62)36(60)35(59)30(69-42)19-66-43-39(33(57)27(56)18-65-43)71-44-40(37(61)34(58)29(17-52)68-44)72-45-41(63)50(64,21-54)22-67-45/h23,27-45,52-54,56-64H,7-22H2,1-6H3/t23-,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+/m1/s1
> <INCHI_KEY>
PPMQUFLMNXJPDP-PTVYIJIVSA-N
> <FORMULA>
C51H82O22
> <MOLECULAR_WEIGHT>
1047.195
> <EXACT_MASS>
1046.52977428
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
110.98294572662554
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2S,2'S,3R,5S,5'S,6'S,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-yl]propan-1-one
> <ALOGPS_LOGP>
0.67
> <JCHEM_LOGP>
-1.3841354143333335
> <ALOGPS_LOGS>
-2.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.165354576712893
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.644899252556943
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486681851762226
> <JCHEM_POLAR_SURFACE_AREA>
342.90000000000003
> <JCHEM_REFRACTIVITY>
248.94300000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,2'S,3R,5S,5'S,6'S,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-yl]propan-1-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042322 (scillanostaside H)
RDKit 3D
155163 0 0 0 0 0 0 0 0999 V2000
3.9146 5.1006 -8.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 4.6724 -6.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2757 4.8369 -6.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2755 5.1632 -6.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 4.6324 -4.5762 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7289 4.5213 -4.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5522 3.5498 -2.8563 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0725 4.3340 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5322 2.5653 -3.4648 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1942 1.6188 -4.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5265 0.2328 -4.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2421 0.4833 -3.5828 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1501 0.9529 -4.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5908 -0.6857 -2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 -0.4555 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 0.9475 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5537 2.0864 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7683 1.5579 -2.5536 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7833 0.9354 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 -1.6045 -0.9628 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0207 -1.9075 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -1.1476 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -2.2028 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0728 -3.6180 -0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5964 -3.6895 1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 -3.7523 2.0793 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5317 -2.4646 2.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 -2.4514 3.7383 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6304 -1.0007 4.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1880 -0.1301 3.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5787 -0.3575 3.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7929 -0.7939 1.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4667 0.2015 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 1.4748 0.8852 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9150 2.4750 -0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 2.0009 2.3036 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8564 3.1785 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 0.9233 3.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8052 0.6737 3.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 0.3580 4.5679 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6732 -0.7697 5.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1185 -1.1723 6.3931 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1906 -2.2944 6.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 -1.7689 7.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5704 -1.6401 6.2953 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0857 -2.0190 7.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4246 -0.5059 5.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7681 -0.9924 5.5506 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8713 0.0290 4.3969 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7148 1.1475 4.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4737 1.6905 2.7622 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5631 2.8031 2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2096 3.9543 2.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2970 3.4184 1.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3465 4.3693 1.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7359 3.0164 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3635 4.2111 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7856 2.2466 2.1897 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5268 1.2901 1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 -3.3815 4.8702 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9896 -3.4622 5.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -4.7900 4.3135 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2610 -5.6213 5.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1458 -4.7601 3.1131 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2318 -6.0881 2.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 -4.0822 -1.2997 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4122 -4.7724 -2.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0990 -5.1525 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 -6.2132 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 -2.8443 -1.9087 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2616 -3.2119 -2.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7656 -2.0562 -3.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6211 3.4405 -4.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 4.9808 -8.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 6.1507 -8.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 4.4983 -8.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 5.2774 -6.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6227 3.6210 -6.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7932 5.4832 -4.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4226 4.0971 -4.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1349 5.4962 -3.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5015 3.0636 -2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7733 5.1442 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0207 3.7058 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0865 4.7841 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0548 1.9944 -5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2709 1.5040 -4.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3346 -0.2071 -5.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 -0.4500 -3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 0.1197 -5.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 1.3310 -4.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 1.7213 -5.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1452 0.8840 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 1.2737 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 2.6321 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 2.8142 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9671 1.6094 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7568 0.7233 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 -0.0030 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -1.0539 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6722 -2.7426 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 -2.1345 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3452 -0.3084 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -0.7679 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 -2.1764 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 -1.9142 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 -4.3065 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3470 -4.0981 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4514 -2.7960 3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6373 -0.5976 4.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2316 -0.9282 5.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9397 -1.1842 3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3896 0.4088 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 -0.2152 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 1.2689 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1903 3.3246 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0121 2.3285 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7589 2.8651 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1115 1.3124 4.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2385 1.2301 5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0182 -0.3223 7.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 -3.0933 6.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5195 -2.7150 7.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2437 -2.4609 6.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6492 -2.5165 5.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0521 -2.1105 7.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5037 0.3074 6.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2380 -0.2871 5.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0071 -0.7392 3.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0584 0.9338 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4636 4.5698 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6300 4.5569 3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0015 4.9842 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8591 2.3663 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5014 2.5227 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9574 3.9294 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4430 2.5883 3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3364 1.7533 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 -3.0095 5.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6692 -4.2107 6.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 -5.2486 4.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 -6.4266 4.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 -4.4895 3.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7261 -6.0033 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 -4.0802 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 -5.1490 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1855 -5.6241 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 -4.7291 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7551 -5.6070 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 -6.8524 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2946 -2.4744 -2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 -3.4752 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 -4.0889 -3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 -2.2478 -3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2372 -2.0776 -4.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
17 16 1 0
18 12 1 0
9 73 1 6
34 36 1 0
36 38 1 0
12 11 1 0
11 10 1 0
10 9 1 0
9 18 1 0
38 31 1 0
20 21 1 1
16 15 1 0
14 15 2 0
26 64 1 0
20 15 1 0
23 24 1 0
64 62 1 0
66 68 1 1
62 60 1 0
66 67 1 0
60 28 1 0
12 13 1 6
24 25 1 0
28 27 1 0
68 69 1 0
27 26 1 0
70151 1 6
18 19 1 1
60 61 1 0
7 8 1 0
62 63 1 0
5 3 1 0
64 65 1 0
3 2 1 0
2 1 1 0
31 32 1 0
3 4 2 0
29 30 1 0
73 5 1 0
5 6 1 0
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66 70 1 0
20 22 1 0
20 70 1 0
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41 40 1 0
45 46 1 0
47 48 1 0
49 50 1 0
33 34 1 0
43 44 1 0
31 30 1 0
70 71 1 0
71 72 1 0
72 14 1 0
14 12 1 0
18 17 1 0
54 58 1 0
58 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 6
54 56 1 0
58 59 1 0
51 50 1 0
36 37 1 0
56 57 1 0
34 35 1 0
38 39 1 0
28 29 1 0
26 25 1 0
42 43 1 0
40 39 1 0
35116 1 0
34115 1 1
31112 1 1
33113 1 0
33114 1 0
38119 1 1
36117 1 6
37118 1 0
5 79 1 1
6 80 1 0
6 81 1 0
7 82 1 1
26108 1 6
60139 1 1
61140 1 0
62141 1 6
63142 1 0
64143 1 1
65144 1 0
29110 1 0
29111 1 0
28109 1 6
23105 1 0
23106 1 0
24107 1 1
22103 1 0
22104 1 0
71152 1 0
71153 1 0
72154 1 0
72155 1 0
17 95 1 0
17 96 1 0
16 93 1 0
16 94 1 0
11 88 1 0
11 89 1 0
10 86 1 0
10 87 1 0
21100 1 0
21101 1 0
21102 1 0
68148 1 0
68149 1 0
67145 1 0
67146 1 0
67147 1 0
13 90 1 0
13 91 1 0
13 92 1 0
69150 1 0
19 97 1 0
19 98 1 0
19 99 1 0
8 83 1 0
8 84 1 0
8 85 1 0
2 77 1 0
2 78 1 0
1 74 1 0
1 75 1 0
1 76 1 0
40120 1 1
45125 1 6
46126 1 0
47127 1 1
48128 1 0
49129 1 6
43122 1 0
43123 1 0
42121 1 1
44124 1 0
58137 1 1
51130 1 6
53131 1 0
53132 1 0
55133 1 0
56134 1 0
56135 1 0
59138 1 0
57136 1 0
M END
PDB for NP0042322 (scillanostaside H)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 3.915 5.101 -8.210 0.00 0.00 C+0 HETATM 2 C UNK 0 3.915 4.672 -6.753 0.00 0.00 C+0 HETATM 3 C UNK 0 5.276 4.837 -6.096 0.00 0.00 C+0 HETATM 4 O UNK 0 6.276 5.163 -6.738 0.00 0.00 O+0 HETATM 5 C UNK 0 5.316 4.632 -4.576 0.00 0.00 C+0 HETATM 6 C UNK 0 6.729 4.521 -4.017 0.00 0.00 C+0 HETATM 7 C UNK 0 6.552 3.550 -2.856 0.00 0.00 C+0 HETATM 8 C UNK 0 6.072 4.334 -1.629 0.00 0.00 C+0 HETATM 9 C UNK 0 5.532 2.565 -3.465 0.00 0.00 C+0 HETATM 10 C UNK 0 6.194 1.619 -4.526 0.00 0.00 C+0 HETATM 11 C UNK 0 5.527 0.233 -4.392 0.00 0.00 C+0 HETATM 12 C UNK 0 4.242 0.483 -3.583 0.00 0.00 C+0 HETATM 13 C UNK 0 3.150 0.953 -4.590 0.00 0.00 C+0 HETATM 14 C UNK 0 3.591 -0.686 -2.841 0.00 0.00 C+0 HETATM 15 C UNK 0 2.857 -0.456 -1.720 0.00 0.00 C+0 HETATM 16 C UNK 0 2.773 0.948 -1.095 0.00 0.00 C+0 HETATM 17 C UNK 0 3.554 2.086 -1.785 0.00 0.00 C+0 HETATM 18 C UNK 0 4.768 1.558 -2.554 0.00 0.00 C+0 HETATM 19 C UNK 0 5.783 0.935 -1.533 0.00 0.00 C+0 HETATM 20 C UNK 0 2.121 -1.605 -0.963 0.00 0.00 C+0 HETATM 21 C UNK 0 3.021 -1.908 0.261 0.00 0.00 C+0 HETATM 22 C UNK 0 0.703 -1.148 -0.494 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.407 -2.203 -0.578 0.00 0.00 C+0 HETATM 24 C UNK 0 0.073 -3.618 -0.276 0.00 0.00 C+0 HETATM 25 O UNK 0 0.596 -3.689 1.048 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.385 -3.752 2.079 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.532 -2.465 2.666 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.488 -2.451 3.738 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.630 -1.001 4.233 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.188 -0.130 3.237 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.579 -0.358 3.007 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.793 -0.794 1.654 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.467 0.202 0.684 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.282 1.475 0.885 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.915 2.475 -0.070 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.053 2.001 2.304 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.856 3.179 2.493 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.382 0.923 3.342 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.805 0.674 3.286 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.366 0.358 4.568 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.673 -0.770 5.091 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.119 -1.172 6.393 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.191 -2.294 6.874 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.873 -1.769 7.059 0.00 0.00 O+0 HETATM 45 C UNK 0 -7.570 -1.640 6.295 0.00 0.00 C+0 HETATM 46 O UNK 0 -8.086 -2.019 7.572 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.425 -0.506 5.726 0.00 0.00 C+0 HETATM 48 O UNK 0 -9.768 -0.992 5.551 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.871 0.029 4.397 0.00 0.00 C+0 HETATM 50 O UNK 0 -8.715 1.147 4.056 0.00 0.00 O+0 HETATM 51 C UNK 0 -8.474 1.690 2.762 0.00 0.00 C+0 HETATM 52 O UNK 0 -7.563 2.803 2.856 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.210 3.954 2.278 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.297 3.418 1.355 0.00 0.00 C+0 HETATM 55 O UNK 0 -10.347 4.369 1.152 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.736 3.016 -0.019 0.00 0.00 C+0 HETATM 57 O UNK 0 -8.364 4.211 -0.717 0.00 0.00 O+0 HETATM 58 C UNK 0 -9.786 2.247 2.190 0.00 0.00 C+0 HETATM 59 O UNK 0 -10.527 1.290 1.435 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.024 -3.381 4.870 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.990 -3.462 5.930 0.00 0.00 O+0 HETATM 62 C UNK 0 -0.795 -4.790 4.314 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.261 -5.621 5.357 0.00 0.00 O+0 HETATM 64 C UNK 0 0.146 -4.760 3.113 0.00 0.00 C+0 HETATM 65 O UNK 0 0.232 -6.088 2.568 0.00 0.00 O+0 HETATM 66 C UNK 0 1.162 -4.082 -1.300 0.00 0.00 C+0 HETATM 67 C UNK 0 0.412 -4.772 -2.480 0.00 0.00 C+0 HETATM 68 C UNK 0 2.099 -5.152 -0.674 0.00 0.00 C+0 HETATM 69 O UNK 0 1.361 -6.213 -0.057 0.00 0.00 O+0 HETATM 70 C UNK 0 1.938 -2.844 -1.909 0.00 0.00 C+0 HETATM 71 C UNK 0 3.262 -3.212 -2.591 0.00 0.00 C+0 HETATM 72 C UNK 0 3.766 -2.056 -3.451 0.00 0.00 C+0 HETATM 73 O UNK 0 4.621 3.441 -4.172 0.00 0.00 O+0 HETATM 74 H UNK 0 2.916 4.981 -8.642 0.00 0.00 H+0 HETATM 75 H UNK 0 4.208 6.151 -8.311 0.00 0.00 H+0 HETATM 76 H UNK 0 4.615 4.498 -8.797 0.00 0.00 H+0 HETATM 77 H UNK 0 3.191 5.277 -6.198 0.00 0.00 H+0 HETATM 78 H UNK 0 3.623 3.621 -6.684 0.00 0.00 H+0 HETATM 79 H UNK 0 4.793 5.483 -4.125 0.00 0.00 H+0 HETATM 80 H UNK 0 7.423 4.097 -4.753 0.00 0.00 H+0 HETATM 81 H UNK 0 7.135 5.496 -3.727 0.00 0.00 H+0 HETATM 82 H UNK 0 7.502 3.064 -2.606 0.00 0.00 H+0 HETATM 83 H UNK 0 6.773 5.144 -1.397 0.00 0.00 H+0 HETATM 84 H UNK 0 6.021 3.706 -0.739 0.00 0.00 H+0 HETATM 85 H UNK 0 5.087 4.784 -1.782 0.00 0.00 H+0 HETATM 86 H UNK 0 6.055 1.994 -5.545 0.00 0.00 H+0 HETATM 87 H UNK 0 7.271 1.504 -4.356 0.00 0.00 H+0 HETATM 88 H UNK 0 5.335 -0.207 -5.377 0.00 0.00 H+0 HETATM 89 H UNK 0 6.208 -0.450 -3.871 0.00 0.00 H+0 HETATM 90 H UNK 0 2.828 0.120 -5.228 0.00 0.00 H+0 HETATM 91 H UNK 0 2.251 1.331 -4.094 0.00 0.00 H+0 HETATM 92 H UNK 0 3.500 1.721 -5.280 0.00 0.00 H+0 HETATM 93 H UNK 0 3.145 0.884 -0.066 0.00 0.00 H+0 HETATM 94 H UNK 0 1.731 1.274 -1.025 0.00 0.00 H+0 HETATM 95 H UNK 0 2.874 2.632 -2.449 0.00 0.00 H+0 HETATM 96 H UNK 0 3.849 2.814 -1.022 0.00 0.00 H+0 HETATM 97 H UNK 0 5.967 1.609 -0.692 0.00 0.00 H+0 HETATM 98 H UNK 0 6.757 0.723 -1.986 0.00 0.00 H+0 HETATM 99 H UNK 0 5.436 -0.003 -1.093 0.00 0.00 H+0 HETATM 100 H UNK 0 3.071 -1.054 0.946 0.00 0.00 H+0 HETATM 101 H UNK 0 2.672 -2.743 0.862 0.00 0.00 H+0 HETATM 102 H UNK 0 4.051 -2.135 -0.036 0.00 0.00 H+0 HETATM 103 H UNK 0 0.345 -0.308 -1.102 0.00 0.00 H+0 HETATM 104 H UNK 0 0.756 -0.768 0.535 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.852 -2.176 -1.580 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.208 -1.914 0.112 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.780 -4.306 -0.344 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.347 -4.098 1.680 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.451 -2.796 3.344 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.637 -0.598 4.461 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.232 -0.928 5.144 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.940 -1.184 3.621 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.390 0.409 0.705 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.672 -0.215 -0.308 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.348 1.269 0.734 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.190 3.325 0.331 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.012 2.329 2.409 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.759 2.865 2.727 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.112 1.312 4.333 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.239 1.230 5.222 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.018 -0.322 7.081 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.135 -3.093 6.126 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.519 -2.715 7.829 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.244 -2.461 6.762 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.649 -2.517 5.640 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.052 -2.111 7.442 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.504 0.307 6.459 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.238 -0.287 5.062 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.007 -0.739 3.624 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.058 0.934 2.086 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.464 4.570 1.766 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.630 4.557 3.092 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.002 4.984 0.470 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.859 2.366 0.057 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.501 2.523 -0.626 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.957 3.929 -1.558 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.443 2.588 3.000 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.336 1.753 1.145 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.091 -3.010 5.312 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.669 -4.211 6.481 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.753 -5.249 4.038 0.00 0.00 H+0 HETATM 142 H UNK 0 0.056 -6.427 4.897 0.00 0.00 H+0 HETATM 143 H UNK 0 1.159 -4.489 3.436 0.00 0.00 H+0 HETATM 144 H UNK 0 0.726 -6.003 1.717 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.275 -4.080 -2.980 0.00 0.00 H+0 HETATM 146 H UNK 0 1.111 -5.149 -3.235 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.186 -5.624 -2.137 0.00 0.00 H+0 HETATM 148 H UNK 0 2.749 -4.729 0.094 0.00 0.00 H+0 HETATM 149 H UNK 0 2.755 -5.607 -1.425 0.00 0.00 H+0 HETATM 150 H UNK 0 1.140 -6.852 -0.758 0.00 0.00 H+0 HETATM 151 H UNK 0 1.295 -2.474 -2.725 0.00 0.00 H+0 HETATM 152 H UNK 0 4.023 -3.475 -1.848 0.00 0.00 H+0 HETATM 153 H UNK 0 3.144 -4.089 -3.237 0.00 0.00 H+0 HETATM 154 H UNK 0 4.822 -2.248 -3.666 0.00 0.00 H+0 HETATM 155 H UNK 0 3.237 -2.078 -4.412 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 3 1 77 78 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 3 73 6 79 CONECT 6 5 7 80 81 CONECT 7 8 6 9 82 CONECT 8 7 83 84 85 CONECT 9 73 10 18 7 CONECT 10 11 9 86 87 CONECT 11 12 10 88 89 CONECT 12 18 11 13 14 CONECT 13 12 90 91 92 CONECT 14 15 72 12 CONECT 15 16 14 20 CONECT 16 17 15 93 94 CONECT 17 16 18 95 96 CONECT 18 12 9 19 17 CONECT 19 18 97 98 99 CONECT 20 21 15 22 70 CONECT 21 20 100 101 102 CONECT 22 23 20 103 104 CONECT 23 24 22 105 106 CONECT 24 23 25 66 107 CONECT 25 24 26 CONECT 26 64 27 25 108 CONECT 27 28 26 CONECT 28 60 27 29 109 CONECT 29 30 28 110 111 CONECT 30 29 31 CONECT 31 38 32 30 112 CONECT 32 31 33 CONECT 33 32 34 113 114 CONECT 34 36 33 35 115 CONECT 35 34 116 CONECT 36 34 38 37 117 CONECT 37 36 118 CONECT 38 36 31 39 119 CONECT 39 38 40 CONECT 40 49 41 39 120 CONECT 41 42 40 CONECT 42 45 41 43 121 CONECT 43 44 42 122 123 CONECT 44 43 124 CONECT 45 47 42 46 125 CONECT 46 45 126 CONECT 47 49 45 48 127 CONECT 48 47 128 CONECT 49 40 47 50 129 CONECT 50 49 51 CONECT 51 58 52 50 130 CONECT 52 51 53 CONECT 53 52 54 131 132 CONECT 54 58 53 55 56 CONECT 55 54 133 CONECT 56 54 57 134 135 CONECT 57 56 136 CONECT 58 54 51 59 137 CONECT 59 58 138 CONECT 60 62 28 61 139 CONECT 61 60 140 CONECT 62 64 60 63 141 CONECT 63 62 142 CONECT 64 26 62 65 143 CONECT 65 64 144 CONECT 66 68 67 24 70 CONECT 67 66 145 146 147 CONECT 68 66 69 148 149 CONECT 69 68 150 CONECT 70 151 66 20 71 CONECT 71 70 72 152 153 CONECT 72 71 14 154 155 CONECT 73 9 5 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 5 CONECT 80 6 CONECT 81 6 CONECT 82 7 CONECT 83 8 CONECT 84 8 CONECT 85 8 CONECT 86 10 CONECT 87 10 CONECT 88 11 CONECT 89 11 CONECT 90 13 CONECT 91 13 CONECT 92 13 CONECT 93 16 CONECT 94 16 CONECT 95 17 CONECT 96 17 CONECT 97 19 CONECT 98 19 CONECT 99 19 CONECT 100 21 CONECT 101 21 CONECT 102 21 CONECT 103 22 CONECT 104 22 CONECT 105 23 CONECT 106 23 CONECT 107 24 CONECT 108 26 CONECT 109 28 CONECT 110 29 CONECT 111 29 CONECT 112 31 CONECT 113 33 CONECT 114 33 CONECT 115 34 CONECT 116 35 CONECT 117 36 CONECT 118 37 CONECT 119 38 CONECT 120 40 CONECT 121 42 CONECT 122 43 CONECT 123 43 CONECT 124 44 CONECT 125 45 CONECT 126 46 CONECT 127 47 CONECT 128 48 CONECT 129 49 CONECT 130 51 CONECT 131 53 CONECT 132 53 CONECT 133 55 CONECT 134 56 CONECT 135 56 CONECT 136 57 CONECT 137 58 CONECT 138 59 CONECT 139 60 CONECT 140 61 CONECT 141 62 CONECT 142 63 CONECT 143 64 CONECT 144 65 CONECT 145 67 CONECT 146 67 CONECT 147 67 CONECT 148 68 CONECT 149 68 CONECT 150 69 CONECT 151 70 CONECT 152 71 CONECT 153 71 CONECT 154 72 CONECT 155 72 MASTER 0 0 0 0 0 0 0 0 155 0 326 0 END SMILES for NP0042322 (scillanostaside H)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C6=C(C([H])([H])C([H])([H])[C@@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])O[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5(O[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@@]5([H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C6([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0042322 (scillanostaside H)InChI=1S/C51H82O22/c1-7-26(55)28-16-23(2)51(73-28)15-14-48(5)25-8-9-31-46(3,24(25)10-13-49(48,51)6)12-11-32(47(31,4)20-53)70-42-38(62)36(60)35(59)30(69-42)19-66-43-39(33(57)27(56)18-65-43)71-44-40(37(61)34(58)29(17-52)68-44)72-45-41(63)50(64,21-54)22-67-45/h23,27-45,52-54,56-64H,7-22H2,1-6H3/t23-,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+/m1/s1 3D Structure for NP0042322 (scillanostaside H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H82O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1047.1950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1046.52977 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1-[(2S,2'S,3R,5S,5'S,6'S,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-yl]propan-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-[(2S,2'S,3R,5S,5'S,6'S,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-yl]propan-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C6=C(C([H])([H])C([H])([H])[C@@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])O[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5(O[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@@]5([H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C6([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82O22/c1-7-26(55)28-16-23(2)51(73-28)15-14-48(5)25-8-9-31-46(3,24(25)10-13-49(48,51)6)12-11-32(47(31,4)20-53)70-42-38(62)36(60)35(59)30(69-42)19-66-43-39(33(57)27(56)18-65-43)71-44-40(37(61)34(58)29(17-52)68-44)72-45-41(63)50(64,21-54)22-67-45/h23,27-45,52-54,56-64H,7-22H2,1-6H3/t23-,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+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PPMQUFLMNXJPDP-PTVYIJIVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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