Showing NP-Card for [DMAdda5]MC-RR (NP0019881)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:24:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:32:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019881 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [DMAdda5]MC-RR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [DMAdda5]MC-RR is found in Microcystis sp. Based on a literature review very few articles have been published on [DMAdda5]MC-RR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019881 ([DMAdda5]MC-RR)
Mrv1652307042107493D
146147 0 0 0 0 999 V2000
5.0949 -7.1468 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 -5.9555 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4331 -5.0334 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 -5.4633 2.9096 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 -3.6558 1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9400 -3.0833 1.0785 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0937 -4.1028 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3609 -1.8690 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4539 -2.0099 2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7572 -0.6214 1.8935 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3949 0.3031 0.8381 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4894 0.5894 -0.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0673 -0.5317 -0.8960 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1516 0.1000 -1.7952 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0915 0.7140 -0.8707 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2837 1.9531 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2213 2.4521 0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 2.8677 -1.5572 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0674 0.0311 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 -1.1775 0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 0.9434 -0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 2.0552 -1.1347 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8802 1.5285 -2.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 0.2701 -2.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 2.3361 -3.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 2.9106 -1.3809 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2581 3.5820 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9862 3.8465 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0003 4.4423 0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7102 4.1349 0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 3.1444 0.5792 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3093 3.7167 1.5417 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0249 4.9292 1.0493 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0252 5.4620 2.0589 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6394 6.6388 1.4388 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 7.7911 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 8.8854 0.8396 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 8.0572 2.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 2.6312 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0218 3.4736 -1.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 1.3504 -0.8521 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 0.2055 -0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6442 -0.1368 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 0.0768 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 -0.2656 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0113 -0.9298 2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1729 -0.0117 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5218 -0.2870 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7521 -0.1625 2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2101 -1.3421 -0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4825 -2.5586 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6318 -1.6407 0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5892 -0.5494 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0209 -0.2909 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9442 0.7181 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4448 1.4809 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0076 1.2129 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0923 0.2100 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 -0.9687 -0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7388 -0.5516 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 -2.1358 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7859 -2.0594 -1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -3.2579 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -3.7316 0.5627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4604 -4.6504 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 -4.9183 2.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 -5.2338 2.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 -4.4667 -0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9833 -4.2195 -0.2557 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8640 -5.0842 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 -5.2745 -2.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 -5.6957 -0.6846 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 -6.1240 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4477 -7.4073 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 -7.9083 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 -2.9826 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7628 -2.9270 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1047 -4.6389 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0224 -3.5033 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0294 -4.7598 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5265 -0.2968 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2742 1.3321 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2184 1.4400 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3366 1.0000 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6876 -1.2301 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3892 -1.0700 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6320 -0.6557 -2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6765 0.9317 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2467 2.2733 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8814 3.0272 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5295 2.8204 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0259 3.6487 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 0.8741 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2042 2.7366 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2548 2.6044 -3.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 2.1759 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 4.2814 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 4.2242 -2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 2.8350 -3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 5.1435 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 2.2676 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 2.9226 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7340 4.0171 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 4.6076 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 5.7614 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 4.7077 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5702 5.7823 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 9.1276 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4080 9.4797 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4585 7.4895 2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 8.8413 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 1.2009 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 0.4561 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5624 -0.5610 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7997 0.5245 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 -1.6652 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8250 -1.6287 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6801 -0.2558 2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0808 0.4457 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1010 0.6768 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0153 -1.0485 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9076 0.4269 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6240 0.5493 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1402 -1.0984 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1004 -3.2678 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9011 -2.4333 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8366 -2.1856 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6865 -0.8342 -2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2875 0.9298 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1709 2.2824 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4160 1.8295 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8192 0.0592 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 -1.2417 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7105 -0.6432 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 -1.2558 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2678 0.4301 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4072 -3.7643 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3727 -2.8661 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 -6.0849 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 -5.5512 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 -4.1607 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2282 -4.1435 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 -3.1735 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5389 -5.8471 -2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9729 -5.6946 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 -7.2268 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 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 2 3 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
11 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 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 2 3 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
31 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
42 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
64 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 2 1 0 0 0 0
58 53 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
5 76 1 0 0 0 0
6 77 1 6 0 0 0
7 78 1 0 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
10 81 1 0 0 0 0
11 82 1 1 0 0 0
12 83 1 0 0 0 0
12 84 1 0 0 0 0
13 85 1 0 0 0 0
13 86 1 0 0 0 0
14 87 1 0 0 0 0
14 88 1 0 0 0 0
17 89 1 0 0 0 0
17 90 1 0 0 0 0
18 91 1 0 0 0 0
18 92 1 0 0 0 0
21 93 1 0 0 0 0
22 94 1 1 0 0 0
25 95 1 0 0 0 0
26 96 1 6 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
27 99 1 0 0 0 0
30100 1 0 0 0 0
31101 1 1 0 0 0
32102 1 0 0 0 0
32103 1 0 0 0 0
33104 1 0 0 0 0
33105 1 0 0 0 0
34106 1 0 0 0 0
34107 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
41112 1 0 0 0 0
42113 1 1 0 0 0
43114 1 0 0 0 0
44115 1 0 0 0 0
46116 1 0 0 0 0
46117 1 0 0 0 0
46118 1 0 0 0 0
47119 1 0 0 0 0
48120 1 6 0 0 0
49121 1 0 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
50124 1 6 0 0 0
51125 1 0 0 0 0
52126 1 0 0 0 0
52127 1 0 0 0 0
54128 1 0 0 0 0
55129 1 0 0 0 0
56130 1 0 0 0 0
57131 1 0 0 0 0
58132 1 0 0 0 0
59133 1 1 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
60136 1 0 0 0 0
63137 1 0 0 0 0
64138 1 1 0 0 0
67139 1 0 0 0 0
68140 1 0 0 0 0
68141 1 0 0 0 0
69142 1 0 0 0 0
69143 1 0 0 0 0
73144 1 0 0 0 0
73145 1 0 0 0 0
73146 1 0 0 0 0
M END
3D MOL for NP0019881 ([DMAdda5]MC-RR)
RDKit 3D
146147 0 0 0 0 0 0 0 0999 V2000
5.0949 -7.1468 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 -5.9555 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4331 -5.0334 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 -5.4633 2.9096 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 -3.6558 1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9400 -3.0833 1.0785 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0937 -4.1028 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3609 -1.8690 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4539 -2.0099 2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7572 -0.6214 1.8935 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3949 0.3031 0.8381 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4894 0.5894 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0673 -0.5317 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1516 0.1000 -1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0915 0.7140 -0.8707 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2837 1.9531 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2213 2.4521 0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 2.8677 -1.5572 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0674 0.0311 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 -1.1775 0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 0.9434 -0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 2.0552 -1.1347 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8802 1.5285 -2.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 0.2701 -2.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 2.3361 -3.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 2.9106 -1.3809 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2581 3.5820 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9862 3.8465 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0003 4.4423 0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7102 4.1349 0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 3.1444 0.5792 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3093 3.7167 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0249 4.9292 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0252 5.4620 2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 6.6388 1.4388 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 7.7911 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 8.8854 0.8396 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 8.0572 2.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 2.6312 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0218 3.4736 -1.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 1.3504 -0.8521 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 0.2055 -0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6442 -0.1368 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 0.0768 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 -0.2656 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0113 -0.9298 2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1729 -0.0117 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5218 -0.2870 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7521 -0.1625 2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2101 -1.3421 -0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4825 -2.5586 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6318 -1.6407 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5892 -0.5494 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0209 -0.2909 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9442 0.7181 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4448 1.4809 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0076 1.2129 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0923 0.2100 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 -0.9687 -0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7388 -0.5516 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 -2.1358 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7859 -2.0594 -1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -3.2579 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -3.7316 0.5627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4604 -4.6504 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 -4.9183 2.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 -5.2338 2.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 -4.4667 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 -4.2195 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 -5.0842 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 -5.2745 -2.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 -5.6957 -0.6846 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 -6.1240 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4477 -7.4073 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 -7.9083 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 -2.9826 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7628 -2.9270 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1047 -4.6389 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0224 -3.5033 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0294 -4.7598 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5265 -0.2968 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2742 1.3321 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2184 1.4400 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3366 1.0000 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6876 -1.2301 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3892 -1.0700 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6320 -0.6557 -2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6765 0.9317 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2467 2.2733 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8814 3.0272 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5295 2.8204 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0259 3.6487 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 0.8741 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2042 2.7366 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2548 2.6044 -3.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 2.1759 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 4.2814 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 4.2242 -2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 2.8350 -3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 5.1435 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 2.2676 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 2.9226 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7340 4.0171 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 4.6076 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 5.7614 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 4.7077 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5702 5.7823 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 9.1276 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4080 9.4797 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4585 7.4895 2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 8.8413 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 1.2009 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 0.4561 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5624 -0.5610 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7997 0.5245 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 -1.6652 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8250 -1.6287 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6801 -0.2558 2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0808 0.4457 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1010 0.6768 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0153 -1.0485 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9076 0.4269 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6240 0.5493 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1402 -1.0984 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1004 -3.2678 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9011 -2.4333 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8366 -2.1856 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6865 -0.8342 -2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2875 0.9298 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1709 2.2824 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4160 1.8295 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8192 0.0592 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 -1.2417 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7105 -0.6432 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 -1.2558 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2678 0.4301 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4072 -3.7643 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3727 -2.8661 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 -6.0849 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 -5.5512 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 -4.1607 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2282 -4.1435 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 -3.1735 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5389 -5.8471 -2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9729 -5.6946 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 -7.2268 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 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 2 3
16 17 1 0
16 18 1 0
11 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
31 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
42 59 1 0
59 60 1 0
59 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
64 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
72 2 1 0
58 53 1 0
1 74 1 0
1 75 1 0
5 76 1 0
6 77 1 6
7 78 1 0
7 79 1 0
7 80 1 0
10 81 1 0
11 82 1 1
12 83 1 0
12 84 1 0
13 85 1 0
13 86 1 0
14 87 1 0
14 88 1 0
17 89 1 0
17 90 1 0
18 91 1 0
18 92 1 0
21 93 1 0
22 94 1 1
25 95 1 0
26 96 1 6
27 97 1 0
27 98 1 0
27 99 1 0
30100 1 0
31101 1 1
32102 1 0
32103 1 0
33104 1 0
33105 1 0
34106 1 0
34107 1 0
37108 1 0
37109 1 0
38110 1 0
38111 1 0
41112 1 0
42113 1 1
43114 1 0
44115 1 0
46116 1 0
46117 1 0
46118 1 0
47119 1 0
48120 1 6
49121 1 0
49122 1 0
49123 1 0
50124 1 6
51125 1 0
52126 1 0
52127 1 0
54128 1 0
55129 1 0
56130 1 0
57131 1 0
58132 1 0
59133 1 1
60134 1 0
60135 1 0
60136 1 0
63137 1 0
64138 1 1
67139 1 0
68140 1 0
68141 1 0
69142 1 0
69143 1 0
73144 1 0
73145 1 0
73146 1 0
M END
3D SDF for NP0019881 ([DMAdda5]MC-RR)
Mrv1652307042107493D
146147 0 0 0 0 999 V2000
5.0949 -7.1468 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 -5.9555 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4331 -5.0334 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 -5.4633 2.9096 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 -3.6558 1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9400 -3.0833 1.0785 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0937 -4.1028 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3609 -1.8690 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4539 -2.0099 2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7572 -0.6214 1.8935 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3949 0.3031 0.8381 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4894 0.5894 -0.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0673 -0.5317 -0.8960 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1516 0.1000 -1.7952 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0915 0.7140 -0.8707 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2837 1.9531 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2213 2.4521 0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 2.8677 -1.5572 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0674 0.0311 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 -1.1775 0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 0.9434 -0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 2.0552 -1.1347 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8802 1.5285 -2.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 0.2701 -2.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 2.3361 -3.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 2.9106 -1.3809 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2581 3.5820 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9862 3.8465 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0003 4.4423 0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7102 4.1349 0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 3.1444 0.5792 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3093 3.7167 1.5417 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0249 4.9292 1.0493 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0252 5.4620 2.0589 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6394 6.6388 1.4388 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 7.7911 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 8.8854 0.8396 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 8.0572 2.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 2.6312 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0218 3.4736 -1.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 1.3504 -0.8521 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 0.2055 -0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6442 -0.1368 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 0.0768 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 -0.2656 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0113 -0.9298 2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1729 -0.0117 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5218 -0.2870 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7521 -0.1625 2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2101 -1.3421 -0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4825 -2.5586 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6318 -1.6407 0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5892 -0.5494 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0209 -0.2909 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9442 0.7181 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4448 1.4809 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0076 1.2129 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0923 0.2100 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 -0.9687 -0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7388 -0.5516 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 -2.1358 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7859 -2.0594 -1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -3.2579 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -3.7316 0.5627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4604 -4.6504 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 -4.9183 2.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 -5.2338 2.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 -4.4667 -0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9833 -4.2195 -0.2557 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8640 -5.0842 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 -5.2745 -2.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 -5.6957 -0.6846 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 -6.1240 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4477 -7.4073 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 -7.9083 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 -2.9826 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7628 -2.9270 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1047 -4.6389 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0224 -3.5033 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0294 -4.7598 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5265 -0.2968 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2742 1.3321 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2184 1.4400 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3366 1.0000 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6876 -1.2301 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3892 -1.0700 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6320 -0.6557 -2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6765 0.9317 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2467 2.2733 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8814 3.0272 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5295 2.8204 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0259 3.6487 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 0.8741 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2042 2.7366 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2548 2.6044 -3.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 2.1759 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 4.2814 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 4.2242 -2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 2.8350 -3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 5.1435 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 2.2676 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 2.9226 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7340 4.0171 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 4.6076 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 5.7614 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 4.7077 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5702 5.7823 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 9.1276 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4080 9.4797 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4585 7.4895 2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 8.8413 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 1.2009 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 0.4561 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5624 -0.5610 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7997 0.5245 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 -1.6652 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8250 -1.6287 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6801 -0.2558 2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0808 0.4457 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1010 0.6768 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0153 -1.0485 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9076 0.4269 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6240 0.5493 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1402 -1.0984 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1004 -3.2678 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9011 -2.4333 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8366 -2.1856 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6865 -0.8342 -2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2875 0.9298 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1709 2.2824 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4160 1.8295 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8192 0.0592 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 -1.2417 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7105 -0.6432 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 -1.2558 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2678 0.4301 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4072 -3.7643 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3727 -2.8661 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 -6.0849 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 -5.5512 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 -4.1607 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2282 -4.1435 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 -3.1735 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5389 -5.8471 -2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9729 -5.6946 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 -7.2268 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 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 2 3 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
11 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 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 2 3 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
31 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
42 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
64 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 2 1 0 0 0 0
58 53 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
5 76 1 0 0 0 0
6 77 1 6 0 0 0
7 78 1 0 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
10 81 1 0 0 0 0
11 82 1 1 0 0 0
12 83 1 0 0 0 0
12 84 1 0 0 0 0
13 85 1 0 0 0 0
13 86 1 0 0 0 0
14 87 1 0 0 0 0
14 88 1 0 0 0 0
17 89 1 0 0 0 0
17 90 1 0 0 0 0
18 91 1 0 0 0 0
18 92 1 0 0 0 0
21 93 1 0 0 0 0
22 94 1 1 0 0 0
25 95 1 0 0 0 0
26 96 1 6 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
27 99 1 0 0 0 0
30100 1 0 0 0 0
31101 1 1 0 0 0
32102 1 0 0 0 0
32103 1 0 0 0 0
33104 1 0 0 0 0
33105 1 0 0 0 0
34106 1 0 0 0 0
34107 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
41112 1 0 0 0 0
42113 1 1 0 0 0
43114 1 0 0 0 0
44115 1 0 0 0 0
46116 1 0 0 0 0
46117 1 0 0 0 0
46118 1 0 0 0 0
47119 1 0 0 0 0
48120 1 6 0 0 0
49121 1 0 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
50124 1 6 0 0 0
51125 1 0 0 0 0
52126 1 0 0 0 0
52127 1 0 0 0 0
54128 1 0 0 0 0
55129 1 0 0 0 0
56130 1 0 0 0 0
57131 1 0 0 0 0
58132 1 0 0 0 0
59133 1 1 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
60136 1 0 0 0 0
63137 1 0 0 0 0
64138 1 1 0 0 0
67139 1 0 0 0 0
68140 1 0 0 0 0
68141 1 0 0 0 0
69142 1 0 0 0 0
69143 1 0 0 0 0
73144 1 0 0 0 0
73145 1 0 0 0 0
73146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019881
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H73N13O12/c1-25(23-26(2)36(62)24-31-13-9-8-10-14-31)17-18-32-27(3)39(64)59-35(45(70)71)19-20-37(63)61(7)30(6)42(67)55-29(5)41(66)58-34(16-12-22-54-48(51)52)44(69)60-38(46(72)73)28(4)40(65)57-33(43(68)56-32)15-11-21-53-47(49)50/h8-10,13-14,17-18,23,26-29,32-36,38,62H,6,11-12,15-16,19-22,24H2,1-5,7H3,(H,55,67)(H,56,68)(H,57,65)(H,58,66)(H,59,64)(H,60,69)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b18-17+,25-23+/t26-,27-,28-,29+,32-,33-,34-,35+,36-,38+/m0/s1
> <INCHI_KEY>
QNXSMJGNFUUQFQ-BLNINCLDSA-N
> <FORMULA>
C48H73N13O12
> <MOLECULAR_WEIGHT>
1024.191
> <EXACT_MASS>
1023.550164843
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
108.00596058918633
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
0.02
> <JCHEM_LOGP>
-5.641343107393716
> <ALOGPS_LOGS>
-4.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.569176629767532
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.964990538539232
> <JCHEM_PKA_STRONGEST_BASIC>
11.104247815990117
> <JCHEM_POLAR_SURFACE_AREA>
418.5399999999999
> <JCHEM_REFRACTIVITY>
267.9899000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019881 ([DMAdda5]MC-RR)
RDKit 3D
146147 0 0 0 0 0 0 0 0999 V2000
5.0949 -7.1468 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 -5.9555 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4331 -5.0334 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 -5.4633 2.9096 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 -3.6558 1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9400 -3.0833 1.0785 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0937 -4.1028 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3609 -1.8690 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4539 -2.0099 2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7572 -0.6214 1.8935 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3949 0.3031 0.8381 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4894 0.5894 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0673 -0.5317 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1516 0.1000 -1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0915 0.7140 -0.8707 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2837 1.9531 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2213 2.4521 0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 2.8677 -1.5572 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0674 0.0311 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 -1.1775 0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 0.9434 -0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 2.0552 -1.1347 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8802 1.5285 -2.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 0.2701 -2.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 2.3361 -3.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 2.9106 -1.3809 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2581 3.5820 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9862 3.8465 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0003 4.4423 0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7102 4.1349 0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 3.1444 0.5792 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3093 3.7167 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0249 4.9292 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0252 5.4620 2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 6.6388 1.4388 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 7.7911 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 8.8854 0.8396 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 8.0572 2.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 2.6312 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0218 3.4736 -1.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 1.3504 -0.8521 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 0.2055 -0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6442 -0.1368 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 0.0768 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 -0.2656 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0113 -0.9298 2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1729 -0.0117 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5218 -0.2870 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7521 -0.1625 2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2101 -1.3421 -0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4825 -2.5586 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6318 -1.6407 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5892 -0.5494 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0209 -0.2909 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9442 0.7181 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4448 1.4809 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0076 1.2129 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0923 0.2100 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 -0.9687 -0.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7388 -0.5516 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 -2.1358 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7859 -2.0594 -1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -3.2579 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -3.7316 0.5627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4604 -4.6504 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 -4.9183 2.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 -5.2338 2.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 -4.4667 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 -4.2195 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 -5.0842 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 -5.2745 -2.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 -5.6957 -0.6846 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 -6.1240 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4477 -7.4073 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 -7.9083 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 -2.9826 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7628 -2.9270 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1047 -4.6389 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0224 -3.5033 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0294 -4.7598 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5265 -0.2968 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2742 1.3321 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2184 1.4400 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3366 1.0000 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6876 -1.2301 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3892 -1.0700 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6320 -0.6557 -2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6765 0.9317 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2467 2.2733 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8814 3.0272 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5295 2.8204 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0259 3.6487 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 0.8741 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2042 2.7366 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2548 2.6044 -3.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 2.1759 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 4.2814 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 4.2242 -2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 2.8350 -3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 5.1435 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 2.2676 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 2.9226 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7340 4.0171 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 4.6076 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 5.7614 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 4.7077 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5702 5.7823 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 9.1276 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4080 9.4797 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4585 7.4895 2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 8.8413 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 1.2009 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 0.4561 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5624 -0.5610 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7997 0.5245 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 -1.6652 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8250 -1.6287 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6801 -0.2558 2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0808 0.4457 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1010 0.6768 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0153 -1.0485 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9076 0.4269 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6240 0.5493 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1402 -1.0984 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1004 -3.2678 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9011 -2.4333 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8366 -2.1856 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6865 -0.8342 -2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2875 0.9298 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1709 2.2824 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4160 1.8295 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8192 0.0592 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 -1.2417 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7105 -0.6432 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 -1.2558 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2678 0.4301 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4072 -3.7643 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3727 -2.8661 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 -6.0849 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 -5.5512 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 -4.1607 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2282 -4.1435 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 -3.1735 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5389 -5.8471 -2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9729 -5.6946 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 -7.2268 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 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 2 3
16 17 1 0
16 18 1 0
11 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
31 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
42 59 1 0
59 60 1 0
59 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
64 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
72 2 1 0
58 53 1 0
1 74 1 0
1 75 1 0
5 76 1 0
6 77 1 6
7 78 1 0
7 79 1 0
7 80 1 0
10 81 1 0
11 82 1 1
12 83 1 0
12 84 1 0
13 85 1 0
13 86 1 0
14 87 1 0
14 88 1 0
17 89 1 0
17 90 1 0
18 91 1 0
18 92 1 0
21 93 1 0
22 94 1 1
25 95 1 0
26 96 1 6
27 97 1 0
27 98 1 0
27 99 1 0
30100 1 0
31101 1 1
32102 1 0
32103 1 0
33104 1 0
33105 1 0
34106 1 0
34107 1 0
37108 1 0
37109 1 0
38110 1 0
38111 1 0
41112 1 0
42113 1 1
43114 1 0
44115 1 0
46116 1 0
46117 1 0
46118 1 0
47119 1 0
48120 1 6
49121 1 0
49122 1 0
49123 1 0
50124 1 6
51125 1 0
52126 1 0
52127 1 0
54128 1 0
55129 1 0
56130 1 0
57131 1 0
58132 1 0
59133 1 1
60134 1 0
60135 1 0
60136 1 0
63137 1 0
64138 1 1
67139 1 0
68140 1 0
68141 1 0
69142 1 0
69143 1 0
73144 1 0
73145 1 0
73146 1 0
M END
PDB for NP0019881 ([DMAdda5]MC-RR)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 5.095 -7.147 0.912 0.00 0.00 C+0 HETATM 2 C UNK 0 4.530 -5.955 0.641 0.00 0.00 C+0 HETATM 3 C UNK 0 4.433 -5.033 1.772 0.00 0.00 C+0 HETATM 4 O UNK 0 4.005 -5.463 2.910 0.00 0.00 O+0 HETATM 5 N UNK 0 4.777 -3.656 1.742 0.00 0.00 N+0 HETATM 6 C UNK 0 5.940 -3.083 1.079 0.00 0.00 C+0 HETATM 7 C UNK 0 7.094 -4.103 1.096 0.00 0.00 C+0 HETATM 8 C UNK 0 6.361 -1.869 1.819 0.00 0.00 C+0 HETATM 9 O UNK 0 7.454 -2.010 2.494 0.00 0.00 O+0 HETATM 10 N UNK 0 5.757 -0.621 1.894 0.00 0.00 N+0 HETATM 11 C UNK 0 5.395 0.303 0.838 0.00 0.00 C+0 HETATM 12 C UNK 0 6.489 0.589 -0.128 0.00 0.00 C+0 HETATM 13 C UNK 0 7.067 -0.532 -0.896 0.00 0.00 C+0 HETATM 14 C UNK 0 8.152 0.100 -1.795 0.00 0.00 C+0 HETATM 15 N UNK 0 9.091 0.714 -0.871 0.00 0.00 N+0 HETATM 16 C UNK 0 9.284 1.953 -0.756 0.00 0.00 C+0 HETATM 17 N UNK 0 10.221 2.452 0.175 0.00 0.00 N+0 HETATM 18 N UNK 0 8.565 2.868 -1.557 0.00 0.00 N+0 HETATM 19 C UNK 0 4.067 0.031 0.274 0.00 0.00 C+0 HETATM 20 O UNK 0 3.701 -1.178 0.230 0.00 0.00 O+0 HETATM 21 N UNK 0 3.126 0.943 -0.233 0.00 0.00 N+0 HETATM 22 C UNK 0 3.463 2.055 -1.135 0.00 0.00 C+0 HETATM 23 C UNK 0 3.880 1.529 -2.457 0.00 0.00 C+0 HETATM 24 O UNK 0 3.866 0.270 -2.670 0.00 0.00 O+0 HETATM 25 O UNK 0 4.288 2.336 -3.478 0.00 0.00 O+0 HETATM 26 C UNK 0 2.225 2.911 -1.381 0.00 0.00 C+0 HETATM 27 C UNK 0 2.258 3.582 -2.710 0.00 0.00 C+0 HETATM 28 C UNK 0 1.986 3.846 -0.267 0.00 0.00 C+0 HETATM 29 O UNK 0 3.000 4.442 0.223 0.00 0.00 O+0 HETATM 30 N UNK 0 0.710 4.135 0.303 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.304 3.144 0.579 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.309 3.717 1.542 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.025 4.929 1.049 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.025 5.462 2.059 0.00 0.00 C+0 HETATM 35 N UNK 0 -3.639 6.639 1.439 0.00 0.00 N+0 HETATM 36 C UNK 0 -3.084 7.791 1.463 0.00 0.00 C+0 HETATM 37 N UNK 0 -3.739 8.885 0.840 0.00 0.00 N+0 HETATM 38 N UNK 0 -1.826 8.057 2.087 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.953 2.631 -0.655 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.022 3.474 -1.615 0.00 0.00 O+0 HETATM 41 N UNK 0 -1.480 1.350 -0.852 0.00 0.00 N+0 HETATM 42 C UNK 0 -1.347 0.206 -0.002 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.644 -0.137 0.667 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.797 0.077 0.095 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.076 -0.266 0.761 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.011 -0.930 2.039 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.173 -0.012 0.126 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.522 -0.287 0.665 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.752 -0.163 2.102 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.210 -1.342 -0.120 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.482 -2.559 -0.081 0.00 0.00 O+0 HETATM 52 C UNK 0 -9.632 -1.641 0.104 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.589 -0.549 -0.128 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.021 -0.291 -1.414 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.944 0.718 -1.679 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.445 1.481 -0.646 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.008 1.213 0.627 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.092 0.210 0.879 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.824 -0.969 -0.795 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.739 -0.552 -2.246 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.772 -2.136 -0.712 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.786 -2.059 -1.448 0.00 0.00 O+0 HETATM 63 N UNK 0 -1.555 -3.258 0.133 0.00 0.00 N+0 HETATM 64 C UNK 0 -0.278 -3.732 0.563 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.460 -4.650 1.711 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.592 -4.918 2.169 0.00 0.00 O+0 HETATM 67 O UNK 0 0.648 -5.234 2.301 0.00 0.00 O+0 HETATM 68 C UNK 0 0.503 -4.467 -0.499 0.00 0.00 C+0 HETATM 69 C UNK 0 1.983 -4.220 -0.256 0.00 0.00 C+0 HETATM 70 C UNK 0 2.864 -5.084 -1.068 0.00 0.00 C+0 HETATM 71 O UNK 0 2.431 -5.274 -2.269 0.00 0.00 O+0 HETATM 72 N UNK 0 4.075 -5.696 -0.685 0.00 0.00 N+0 HETATM 73 C UNK 0 4.974 -6.124 -1.777 0.00 0.00 C+0 HETATM 74 H UNK 0 5.448 -7.407 1.876 0.00 0.00 H+0 HETATM 75 H UNK 0 5.216 -7.908 0.121 0.00 0.00 H+0 HETATM 76 H UNK 0 4.150 -2.983 2.237 0.00 0.00 H+0 HETATM 77 H UNK 0 5.763 -2.927 0.002 0.00 0.00 H+0 HETATM 78 H UNK 0 7.105 -4.639 2.068 0.00 0.00 H+0 HETATM 79 H UNK 0 8.022 -3.503 1.039 0.00 0.00 H+0 HETATM 80 H UNK 0 7.029 -4.760 0.233 0.00 0.00 H+0 HETATM 81 H UNK 0 5.527 -0.297 2.901 0.00 0.00 H+0 HETATM 82 H UNK 0 5.274 1.332 1.351 0.00 0.00 H+0 HETATM 83 H UNK 0 6.218 1.440 -0.768 0.00 0.00 H+0 HETATM 84 H UNK 0 7.337 1.000 0.510 0.00 0.00 H+0 HETATM 85 H UNK 0 7.688 -1.230 -0.256 0.00 0.00 H+0 HETATM 86 H UNK 0 6.389 -1.070 -1.554 0.00 0.00 H+0 HETATM 87 H UNK 0 8.632 -0.656 -2.436 0.00 0.00 H+0 HETATM 88 H UNK 0 7.676 0.932 -2.360 0.00 0.00 H+0 HETATM 89 H UNK 0 11.247 2.273 0.106 0.00 0.00 H+0 HETATM 90 H UNK 0 9.881 3.027 0.974 0.00 0.00 H+0 HETATM 91 H UNK 0 8.530 2.820 -2.595 0.00 0.00 H+0 HETATM 92 H UNK 0 8.026 3.649 -1.119 0.00 0.00 H+0 HETATM 93 H UNK 0 2.093 0.874 0.010 0.00 0.00 H+0 HETATM 94 H UNK 0 4.204 2.737 -0.680 0.00 0.00 H+0 HETATM 95 H UNK 0 5.255 2.604 -3.626 0.00 0.00 H+0 HETATM 96 H UNK 0 1.375 2.176 -1.401 0.00 0.00 H+0 HETATM 97 H UNK 0 1.362 4.281 -2.720 0.00 0.00 H+0 HETATM 98 H UNK 0 3.119 4.224 -2.895 0.00 0.00 H+0 HETATM 99 H UNK 0 2.033 2.835 -3.497 0.00 0.00 H+0 HETATM 100 H UNK 0 0.472 5.144 0.551 0.00 0.00 H+0 HETATM 101 H UNK 0 0.154 2.268 1.119 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.004 2.923 1.891 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.734 4.017 2.455 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.645 4.608 0.165 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.413 5.761 0.717 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.796 4.708 2.293 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.570 5.782 3.001 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.559 9.128 -0.167 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.408 9.480 1.341 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.458 7.489 2.886 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.230 8.841 1.753 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.055 1.201 -1.742 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.597 0.456 0.777 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.562 -0.561 1.649 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.800 0.525 -0.914 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.125 -1.665 1.963 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.825 -1.629 2.304 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.680 -0.256 2.845 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.081 0.446 -0.901 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.101 0.677 0.256 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.015 -1.048 2.683 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.908 0.427 2.570 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.624 0.549 2.360 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.140 -1.098 -1.244 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.100 -3.268 -0.372 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.901 -2.433 -0.667 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.837 -2.186 1.063 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.687 -0.834 -2.287 0.00 0.00 H+0 HETATM 129 H UNK 0 -12.287 0.930 -2.672 0.00 0.00 H+0 HETATM 130 H UNK 0 -13.171 2.282 -0.816 0.00 0.00 H+0 HETATM 131 H UNK 0 -12.416 1.829 1.440 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.819 0.059 1.902 0.00 0.00 H+0 HETATM 133 H UNK 0 0.164 -1.242 -0.382 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.710 -0.643 -2.763 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.056 -1.256 -2.806 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.268 0.430 -2.312 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.407 -3.764 0.461 0.00 0.00 H+0 HETATM 138 H UNK 0 0.373 -2.866 0.890 0.00 0.00 H+0 HETATM 139 H UNK 0 1.078 -6.085 1.952 0.00 0.00 H+0 HETATM 140 H UNK 0 0.323 -5.551 -0.364 0.00 0.00 H+0 HETATM 141 H UNK 0 0.288 -4.161 -1.524 0.00 0.00 H+0 HETATM 142 H UNK 0 2.228 -4.144 0.800 0.00 0.00 H+0 HETATM 143 H UNK 0 2.127 -3.174 -0.678 0.00 0.00 H+0 HETATM 144 H UNK 0 4.539 -5.847 -2.778 0.00 0.00 H+0 HETATM 145 H UNK 0 5.973 -5.695 -1.707 0.00 0.00 H+0 HETATM 146 H UNK 0 5.070 -7.227 -1.797 0.00 0.00 H+0 CONECT 1 2 74 75 CONECT 2 1 3 72 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 76 CONECT 6 5 7 8 77 CONECT 7 6 78 79 80 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 81 CONECT 11 10 12 19 82 CONECT 12 11 13 83 84 CONECT 13 12 14 85 86 CONECT 14 13 15 87 88 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 89 90 CONECT 18 16 91 92 CONECT 19 11 20 21 CONECT 20 19 CONECT 21 19 22 93 CONECT 22 21 23 26 94 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 95 CONECT 26 22 27 28 96 CONECT 27 26 97 98 99 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 100 CONECT 31 30 32 39 101 CONECT 32 31 33 102 103 CONECT 33 32 34 104 105 CONECT 34 33 35 106 107 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 108 109 CONECT 38 36 110 111 CONECT 39 31 40 41 CONECT 40 39 CONECT 41 39 42 112 CONECT 42 41 43 59 113 CONECT 43 42 44 114 CONECT 44 43 45 115 CONECT 45 44 46 47 CONECT 46 45 116 117 118 CONECT 47 45 48 119 CONECT 48 47 49 50 120 CONECT 49 48 121 122 123 CONECT 50 48 51 52 124 CONECT 51 50 125 CONECT 52 50 53 126 127 CONECT 53 52 54 58 CONECT 54 53 55 128 CONECT 55 54 56 129 CONECT 56 55 57 130 CONECT 57 56 58 131 CONECT 58 57 53 132 CONECT 59 42 60 61 133 CONECT 60 59 134 135 136 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 137 CONECT 64 63 65 68 138 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 139 CONECT 68 64 69 140 141 CONECT 69 68 70 142 143 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 2 CONECT 73 72 144 145 146 CONECT 74 1 CONECT 75 1 CONECT 76 5 CONECT 77 6 CONECT 78 7 CONECT 79 7 CONECT 80 7 CONECT 81 10 CONECT 82 11 CONECT 83 12 CONECT 84 12 CONECT 85 13 CONECT 86 13 CONECT 87 14 CONECT 88 14 CONECT 89 17 CONECT 90 17 CONECT 91 18 CONECT 92 18 CONECT 93 21 CONECT 94 22 CONECT 95 25 CONECT 96 26 CONECT 97 27 CONECT 98 27 CONECT 99 27 CONECT 100 30 CONECT 101 31 CONECT 102 32 CONECT 103 32 CONECT 104 33 CONECT 105 33 CONECT 106 34 CONECT 107 34 CONECT 108 37 CONECT 109 37 CONECT 110 38 CONECT 111 38 CONECT 112 41 CONECT 113 42 CONECT 114 43 CONECT 115 44 CONECT 116 46 CONECT 117 46 CONECT 118 46 CONECT 119 47 CONECT 120 48 CONECT 121 49 CONECT 122 49 CONECT 123 49 CONECT 124 50 CONECT 125 51 CONECT 126 52 CONECT 127 52 CONECT 128 54 CONECT 129 55 CONECT 130 56 CONECT 131 57 CONECT 132 58 CONECT 133 59 CONECT 134 60 CONECT 135 60 CONECT 136 60 CONECT 137 63 CONECT 138 64 CONECT 139 67 CONECT 140 68 CONECT 141 68 CONECT 142 69 CONECT 143 69 CONECT 144 73 CONECT 145 73 CONECT 146 73 MASTER 0 0 0 0 0 0 0 0 146 0 294 0 END SMILES for NP0019881 ([DMAdda5]MC-RR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0019881 ([DMAdda5]MC-RR)InChI=1S/C48H73N13O12/c1-25(23-26(2)36(62)24-31-13-9-8-10-14-31)17-18-32-27(3)39(64)59-35(45(70)71)19-20-37(63)61(7)30(6)42(67)55-29(5)41(66)58-34(16-12-22-54-48(51)52)44(69)60-38(46(72)73)28(4)40(65)57-33(43(68)56-32)15-11-21-53-47(49)50/h8-10,13-14,17-18,23,26-29,32-36,38,62H,6,11-12,15-16,19-22,24H2,1-5,7H3,(H,55,67)(H,56,68)(H,57,65)(H,58,66)(H,59,64)(H,60,69)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b18-17+,25-23+/t26-,27-,28-,29+,32-,33-,34-,35+,36-,38+/m0/s1 3D Structure for NP0019881 ([DMAdda5]MC-RR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H73N13O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1024.1910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1023.55016 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)[C@@H](O)CC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H73N13O12/c1-25(23-26(2)36(62)24-31-13-9-8-10-14-31)17-18-32-27(3)39(64)59-35(45(70)71)19-20-37(63)61(7)30(6)42(67)55-29(5)41(66)58-34(16-12-22-54-48(51)52)44(69)60-38(46(72)73)28(4)40(65)57-33(43(68)56-32)15-11-21-53-47(49)50/h8-10,13-14,17-18,23,26-29,32-36,38,62H,6,11-12,15-16,19-22,24H2,1-5,7H3,(H,55,67)(H,56,68)(H,57,65)(H,58,66)(H,59,64)(H,60,69)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b18-17+,25-23+/t26-,27-,28-,29+,32-,33-,34-,35+,36-,38+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QNXSMJGNFUUQFQ-BLNINCLDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027549 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683857 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
