Showing NP-Card for ritterazine D (NP0039201)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 21:41:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:12:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0039201 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | ritterazine D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | ritterazine D is found in Ritterella tokioka. It was first documented in 1995 (Fukuzawa, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0039201 (ritterazine D)Mrv1652306202123423D 142154 0 0 0 0 999 V2000 6.7453 9.7074 5.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 9.0131 4.3852 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7306 7.6263 4.7167 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2168 7.8523 4.8206 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5379 6.8512 3.8811 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5665 5.7290 3.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4383 4.7479 4.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 5.0270 6.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 3.3814 4.4375 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3650 3.6984 3.0707 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3142 4.7716 2.5013 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7245 5.3460 1.2101 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4545 4.2348 0.1879 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5522 3.1319 0.7706 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2379 2.0561 -0.2783 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4769 0.8887 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 0.0581 -0.6093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -1.0254 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -1.2641 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -0.4388 2.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 0.6364 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 1.5704 2.6699 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1208 2.5167 2.0889 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4123 1.6963 1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -2.4797 1.8162 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4640 -3.1500 0.8157 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0002 -4.4638 1.3902 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0218 -5.1182 0.4611 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3747 -6.3847 1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 -5.3220 -0.9649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4606 -5.8512 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 -5.9030 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 -6.1761 -3.2277 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4089 -7.1935 -3.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 -8.2398 -4.0138 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6394 -9.5702 -3.5101 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1658 -9.5715 -3.5539 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6972 -9.1311 -4.9239 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4827 -10.2215 -5.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1092 -8.9223 -4.8261 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0047 -7.8266 -5.3529 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5782 -7.9193 -5.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 -8.2271 -4.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9454 -9.0376 -5.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 -6.7098 -4.0921 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3323 -6.2095 -5.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -6.1607 -3.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8077 -7.1853 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -4.7900 -3.9285 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9272 -4.9300 -5.2351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -4.1257 -3.0171 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8956 -3.9832 -1.5405 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8195 -3.3308 -0.5932 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4667 -4.1946 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -1.9145 -1.1153 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9139 6.4892 3.6777 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1452 5.6390 4.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 6.9826 2.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 9.1967 4.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 9.7046 3.7366 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0638 11.2219 3.7368 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0859 11.5135 2.6197 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3919 10.4071 1.6106 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4170 10.8559 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 9.8915 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 9.3215 2.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5346 9.1262 6.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1576 10.6986 5.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 9.8271 6.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 8.9536 3.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 7.2725 5.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 7.7226 5.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 7.3412 2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 6.4976 4.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 2.7190 4.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 2.9943 5.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 4.1808 3.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 4.3003 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 6.0832 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 5.8588 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 4.6756 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 3.8118 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 3.6144 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.6778 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 2.5038 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 2.1635 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.9825 3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 2.2990 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 0.8582 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 1.2561 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -2.1880 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 -3.1854 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -2.4753 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -5.1652 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -4.2800 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -4.4987 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -6.2213 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -6.0694 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 -5.6529 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8817 -5.2763 -3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2733 -10.3999 -4.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3182 -9.7571 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5504 -8.8970 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -10.5640 -3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9699 -11.1555 -5.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4239 -10.4274 -6.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9420 -9.9316 -6.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2730 -8.2801 -4.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2960 -7.5638 -6.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3345 -6.9844 -4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -8.6436 -3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 -8.9875 -5.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 -10.0944 -5.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 -8.6950 -6.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 -6.5467 -5.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 -8.1150 -2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -7.4269 -4.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -6.8175 -2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 -4.0985 -4.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 -5.3434 -5.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -4.6834 -3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 -3.1379 -3.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -3.2805 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -3.7730 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -5.2144 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -4.2641 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -1.9965 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 -1.3851 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 5.2122 5.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0558 6.2458 3.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2659 4.8204 3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5793 7.7504 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 11.6302 3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 11.6558 4.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 12.5227 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 11.4244 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 11.1722 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 10.0278 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 11.6851 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 10.6789 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 9.0578 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 9.5003 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 49 51 1 0 0 0 0 47 31 1 0 0 0 0 23 14 1 0 0 0 0 61 62 1 0 0 0 0 5 4 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 45 47 1 0 0 0 0 45 33 1 0 0 0 0 3 56 1 0 0 0 0 56 6 1 0 0 0 0 23 10 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 33 34 1 0 0 0 0 35 43 1 0 0 0 0 45 43 1 0 0 0 0 12 11 1 0 0 0 0 53 54 1 1 0 0 0 62 63 1 0 0 0 0 26 93 1 6 0 0 0 23 24 1 6 0 0 0 52123 1 6 0 0 0 18 17 1 0 0 0 0 30 98 1 1 0 0 0 14 83 1 1 0 0 0 49 50 1 0 0 0 0 17 16 2 0 0 0 0 47 48 1 1 0 0 0 10 77 1 1 0 0 0 43 44 1 0 0 0 0 18 19 2 0 0 0 0 35 42 1 6 0 0 0 63 66 1 0 0 0 0 35 36 1 0 0 0 0 21 20 2 0 0 0 0 36 37 1 0 0 0 0 20 19 1 0 0 0 0 37 38 1 0 0 0 0 21 16 1 0 0 0 0 42 41 1 0 0 0 0 41 38 1 0 0 0 0 18 55 1 0 0 0 0 38 39 1 0 0 0 0 19 25 1 0 0 0 0 38 40 1 1 0 0 0 10 11 1 0 0 0 0 25 26 1 0 0 0 0 53 55 1 0 0 0 0 53 26 1 0 0 0 0 60 66 1 6 0 0 0 11 6 1 0 0 0 0 6 7 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 60 61 1 0 0 0 0 53 52 1 0 0 0 0 4 59 1 0 0 0 0 59 60 1 0 0 0 0 60 2 1 0 0 0 0 2 3 1 0 0 0 0 26 27 1 0 0 0 0 4 72 1 1 0 0 0 27 28 1 0 0 0 0 2 1 1 0 0 0 0 28 30 1 0 0 0 0 3 71 1 1 0 0 0 52 30 1 0 0 0 0 56 57 1 0 0 0 0 21 22 1 0 0 0 0 56 58 1 6 0 0 0 16 15 1 0 0 0 0 11 78 1 6 0 0 0 15 14 1 0 0 0 0 7 8 2 0 0 0 0 23 22 1 0 0 0 0 28 29 1 0 0 0 0 52 51 1 0 0 0 0 45 46 1 6 0 0 0 30 31 1 0 0 0 0 63 64 1 6 0 0 0 47 49 1 0 0 0 0 63 65 1 0 0 0 0 35 34 1 0 0 0 0 61133 1 0 0 0 0 61134 1 0 0 0 0 62135 1 0 0 0 0 62136 1 0 0 0 0 5 73 1 0 0 0 0 5 74 1 0 0 0 0 15 84 1 0 0 0 0 15 85 1 0 0 0 0 22 86 1 0 0 0 0 22 87 1 0 0 0 0 13 81 1 0 0 0 0 13 82 1 0 0 0 0 12 79 1 0 0 0 0 12 80 1 0 0 0 0 24 88 1 0 0 0 0 24 89 1 0 0 0 0 24 90 1 0 0 0 0 25 91 1 0 0 0 0 25 92 1 0 0 0 0 55127 1 0 0 0 0 55128 1 0 0 0 0 27 94 1 0 0 0 0 27 95 1 0 0 0 0 28 96 1 6 0 0 0 49119 1 6 0 0 0 51121 1 0 0 0 0 51122 1 0 0 0 0 32 99 1 0 0 0 0 33100 1 6 0 0 0 43111 1 1 0 0 0 54124 1 0 0 0 0 54125 1 0 0 0 0 54126 1 0 0 0 0 50120 1 0 0 0 0 48116 1 0 0 0 0 48117 1 0 0 0 0 48118 1 0 0 0 0 44112 1 0 0 0 0 44113 1 0 0 0 0 44114 1 0 0 0 0 36101 1 0 0 0 0 36102 1 0 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 41109 1 0 0 0 0 41110 1 0 0 0 0 39105 1 0 0 0 0 39106 1 0 0 0 0 39107 1 0 0 0 0 40108 1 0 0 0 0 9 75 1 0 0 0 0 9 76 1 0 0 0 0 2 70 1 6 0 0 0 1 67 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 57129 1 0 0 0 0 57130 1 0 0 0 0 57131 1 0 0 0 0 58132 1 0 0 0 0 29 97 1 0 0 0 0 46115 1 0 0 0 0 64137 1 0 0 0 0 64138 1 0 0 0 0 64139 1 0 0 0 0 65140 1 0 0 0 0 65141 1 0 0 0 0 65142 1 0 0 0 0 M END 3D MOL for NP0039201 (ritterazine D)RDKit 3D 142154 0 0 0 0 0 0 0 0999 V2000 6.7453 9.7074 5.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 9.0131 4.3852 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7306 7.6263 4.7167 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2168 7.8523 4.8206 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5379 6.8512 3.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 5.7290 3.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4383 4.7479 4.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 5.0270 6.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 3.3814 4.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 3.6984 3.0707 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3142 4.7716 2.5013 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7245 5.3460 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 4.2348 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 3.1319 0.7706 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2379 2.0561 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 0.8887 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 0.0581 -0.6093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -1.0254 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -1.2641 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -0.4388 2.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 0.6364 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 1.5704 2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 2.5167 2.0889 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4123 1.6963 1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -2.4797 1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -3.1500 0.8157 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0002 -4.4638 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -5.1182 0.4611 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3747 -6.3847 1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 -5.3220 -0.9649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4606 -5.8512 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 -5.9030 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 -6.1761 -3.2277 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4089 -7.1935 -3.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 -8.2398 -4.0138 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6394 -9.5702 -3.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1658 -9.5715 -3.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6972 -9.1311 -4.9239 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4827 -10.2215 -5.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1092 -8.9223 -4.8261 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0047 -7.8266 -5.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5782 -7.9193 -5.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 -8.2271 -4.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9454 -9.0376 -5.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 -6.7098 -4.0921 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3323 -6.2095 -5.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -6.1607 -3.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8077 -7.1853 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -4.7900 -3.9285 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9272 -4.9300 -5.2351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -4.1257 -3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 -3.9832 -1.5405 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8195 -3.3308 -0.5932 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4667 -4.1946 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -1.9145 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 6.4892 3.6777 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1452 5.6390 4.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 6.9826 2.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 9.1967 4.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 9.7046 3.7366 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0638 11.2219 3.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 11.5135 2.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 10.4071 1.6106 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4170 10.8559 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 9.8915 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 9.3215 2.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5346 9.1262 6.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1576 10.6986 5.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 9.8271 6.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 8.9536 3.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 7.2725 5.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 7.7226 5.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 7.3412 2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 6.4976 4.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 2.7190 4.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 2.9943 5.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 4.1808 3.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 4.3003 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 6.0832 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 5.8588 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 4.6756 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 3.8118 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 3.6144 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.6778 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 2.5038 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 2.1635 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.9825 3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 2.2990 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 0.8582 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 1.2561 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -2.1880 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 -3.1854 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -2.4753 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -5.1652 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -4.2800 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -4.4987 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -6.2213 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -6.0694 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 -5.6529 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8817 -5.2763 -3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2733 -10.3999 -4.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3182 -9.7571 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5504 -8.8970 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -10.5640 -3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9699 -11.1555 -5.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4239 -10.4274 -6.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9420 -9.9316 -6.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2730 -8.2801 -4.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2960 -7.5638 -6.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3345 -6.9844 -4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -8.6436 -3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 -8.9875 -5.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 -10.0944 -5.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 -8.6950 -6.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 -6.5467 -5.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 -8.1150 -2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -7.4269 -4.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -6.8175 -2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 -4.0985 -4.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 -5.3434 -5.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -4.6834 -3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 -3.1379 -3.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -3.2805 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -3.7730 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -5.2144 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -4.2641 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -1.9965 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 -1.3851 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 5.2122 5.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0558 6.2458 3.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2659 4.8204 3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5793 7.7504 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 11.6302 3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 11.6558 4.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 12.5227 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 11.4244 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 11.1722 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 10.0278 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 11.6851 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 10.6789 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 9.0578 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 9.5003 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 49 51 1 0 47 31 1 0 23 14 1 0 61 62 1 0 5 4 1 0 31 32 2 0 32 33 1 0 45 47 1 0 45 33 1 0 3 56 1 0 56 6 1 0 23 10 1 0 14 13 1 0 13 12 1 0 33 34 1 0 35 43 1 0 45 43 1 0 12 11 1 0 53 54 1 1 62 63 1 0 26 93 1 6 23 24 1 6 52123 1 6 18 17 1 0 30 98 1 1 14 83 1 1 49 50 1 0 17 16 2 0 47 48 1 1 10 77 1 1 43 44 1 0 18 19 2 0 35 42 1 6 63 66 1 0 35 36 1 0 21 20 2 0 36 37 1 0 20 19 1 0 37 38 1 0 21 16 1 0 42 41 1 0 41 38 1 0 18 55 1 0 38 39 1 0 19 25 1 0 38 40 1 1 10 11 1 0 25 26 1 0 53 55 1 0 53 26 1 0 60 66 1 6 11 6 1 0 6 7 1 1 7 9 1 0 9 10 1 0 3 4 1 0 6 5 1 0 60 61 1 0 53 52 1 0 4 59 1 0 59 60 1 0 60 2 1 0 2 3 1 0 26 27 1 0 4 72 1 1 27 28 1 0 2 1 1 0 28 30 1 0 3 71 1 1 52 30 1 0 56 57 1 0 21 22 1 0 56 58 1 6 16 15 1 0 11 78 1 6 15 14 1 0 7 8 2 0 23 22 1 0 28 29 1 0 52 51 1 0 45 46 1 6 30 31 1 0 63 64 1 6 47 49 1 0 63 65 1 0 35 34 1 0 61133 1 0 61134 1 0 62135 1 0 62136 1 0 5 73 1 0 5 74 1 0 15 84 1 0 15 85 1 0 22 86 1 0 22 87 1 0 13 81 1 0 13 82 1 0 12 79 1 0 12 80 1 0 24 88 1 0 24 89 1 0 24 90 1 0 25 91 1 0 25 92 1 0 55127 1 0 55128 1 0 27 94 1 0 27 95 1 0 28 96 1 6 49119 1 6 51121 1 0 51122 1 0 32 99 1 0 33100 1 6 43111 1 1 54124 1 0 54125 1 0 54126 1 0 50120 1 0 48116 1 0 48117 1 0 48118 1 0 44112 1 0 44113 1 0 44114 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 41109 1 0 41110 1 0 39105 1 0 39106 1 0 39107 1 0 40108 1 0 9 75 1 0 9 76 1 0 2 70 1 6 1 67 1 0 1 68 1 0 1 69 1 0 57129 1 0 57130 1 0 57131 1 0 58132 1 0 29 97 1 0 46115 1 0 64137 1 0 64138 1 0 64139 1 0 65140 1 0 65141 1 0 65142 1 0 M END 3D SDF for NP0039201 (ritterazine D)Mrv1652306202123423D 142154 0 0 0 0 999 V2000 6.7453 9.7074 5.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 9.0131 4.3852 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7306 7.6263 4.7167 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2168 7.8523 4.8206 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5379 6.8512 3.8811 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5665 5.7290 3.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4383 4.7479 4.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 5.0270 6.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 3.3814 4.4375 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3650 3.6984 3.0707 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3142 4.7716 2.5013 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7245 5.3460 1.2101 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4545 4.2348 0.1879 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5522 3.1319 0.7706 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2379 2.0561 -0.2783 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4769 0.8887 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 0.0581 -0.6093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -1.0254 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -1.2641 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -0.4388 2.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 0.6364 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 1.5704 2.6699 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1208 2.5167 2.0889 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4123 1.6963 1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -2.4797 1.8162 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4640 -3.1500 0.8157 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0002 -4.4638 1.3902 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0218 -5.1182 0.4611 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3747 -6.3847 1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 -5.3220 -0.9649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4606 -5.8512 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 -5.9030 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 -6.1761 -3.2277 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4089 -7.1935 -3.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 -8.2398 -4.0138 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6394 -9.5702 -3.5101 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1658 -9.5715 -3.5539 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6972 -9.1311 -4.9239 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4827 -10.2215 -5.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1092 -8.9223 -4.8261 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0047 -7.8266 -5.3529 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5782 -7.9193 -5.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 -8.2271 -4.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9454 -9.0376 -5.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 -6.7098 -4.0921 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3323 -6.2095 -5.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -6.1607 -3.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8077 -7.1853 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -4.7900 -3.9285 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9272 -4.9300 -5.2351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -4.1257 -3.0171 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8956 -3.9832 -1.5405 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8195 -3.3308 -0.5932 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4667 -4.1946 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -1.9145 -1.1153 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9139 6.4892 3.6777 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1452 5.6390 4.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 6.9826 2.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 9.1967 4.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 9.7046 3.7366 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0638 11.2219 3.7368 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0859 11.5135 2.6197 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3919 10.4071 1.6106 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4170 10.8559 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 9.8915 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 9.3215 2.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5346 9.1262 6.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1576 10.6986 5.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 9.8271 6.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 8.9536 3.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 7.2725 5.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 7.7226 5.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 7.3412 2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 6.4976 4.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 2.7190 4.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 2.9943 5.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 4.1808 3.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 4.3003 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 6.0832 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 5.8588 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 4.6756 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 3.8118 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 3.6144 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.6778 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 2.5038 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 2.1635 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.9825 3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 2.2990 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 0.8582 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 1.2561 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -2.1880 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 -3.1854 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -2.4753 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -5.1652 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -4.2800 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -4.4987 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -6.2213 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -6.0694 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 -5.6529 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8817 -5.2763 -3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2733 -10.3999 -4.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3182 -9.7571 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5504 -8.8970 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -10.5640 -3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9699 -11.1555 -5.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4239 -10.4274 -6.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9420 -9.9316 -6.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2730 -8.2801 -4.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2960 -7.5638 -6.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3345 -6.9844 -4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -8.6436 -3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 -8.9875 -5.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 -10.0944 -5.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 -8.6950 -6.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 -6.5467 -5.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 -8.1150 -2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -7.4269 -4.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -6.8175 -2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 -4.0985 -4.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 -5.3434 -5.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -4.6834 -3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 -3.1379 -3.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -3.2805 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -3.7730 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -5.2144 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -4.2641 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -1.9965 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 -1.3851 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 5.2122 5.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0558 6.2458 3.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2659 4.8204 3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5793 7.7504 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 11.6302 3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 11.6558 4.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 12.5227 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 11.4244 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 11.1722 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 10.0278 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 11.6851 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 10.6789 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 9.0578 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 9.5003 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 49 51 1 0 0 0 0 47 31 1 0 0 0 0 23 14 1 0 0 0 0 61 62 1 0 0 0 0 5 4 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 45 47 1 0 0 0 0 45 33 1 0 0 0 0 3 56 1 0 0 0 0 56 6 1 0 0 0 0 23 10 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 33 34 1 0 0 0 0 35 43 1 0 0 0 0 45 43 1 0 0 0 0 12 11 1 0 0 0 0 53 54 1 1 0 0 0 62 63 1 0 0 0 0 26 93 1 6 0 0 0 23 24 1 6 0 0 0 52123 1 6 0 0 0 18 17 1 0 0 0 0 30 98 1 1 0 0 0 14 83 1 1 0 0 0 49 50 1 0 0 0 0 17 16 2 0 0 0 0 47 48 1 1 0 0 0 10 77 1 1 0 0 0 43 44 1 0 0 0 0 18 19 2 0 0 0 0 35 42 1 6 0 0 0 63 66 1 0 0 0 0 35 36 1 0 0 0 0 21 20 2 0 0 0 0 36 37 1 0 0 0 0 20 19 1 0 0 0 0 37 38 1 0 0 0 0 21 16 1 0 0 0 0 42 41 1 0 0 0 0 41 38 1 0 0 0 0 18 55 1 0 0 0 0 38 39 1 0 0 0 0 19 25 1 0 0 0 0 38 40 1 1 0 0 0 10 11 1 0 0 0 0 25 26 1 0 0 0 0 53 55 1 0 0 0 0 53 26 1 0 0 0 0 60 66 1 6 0 0 0 11 6 1 0 0 0 0 6 7 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 60 61 1 0 0 0 0 53 52 1 0 0 0 0 4 59 1 0 0 0 0 59 60 1 0 0 0 0 60 2 1 0 0 0 0 2 3 1 0 0 0 0 26 27 1 0 0 0 0 4 72 1 1 0 0 0 27 28 1 0 0 0 0 2 1 1 0 0 0 0 28 30 1 0 0 0 0 3 71 1 1 0 0 0 52 30 1 0 0 0 0 56 57 1 0 0 0 0 21 22 1 0 0 0 0 56 58 1 6 0 0 0 16 15 1 0 0 0 0 11 78 1 6 0 0 0 15 14 1 0 0 0 0 7 8 2 0 0 0 0 23 22 1 0 0 0 0 28 29 1 0 0 0 0 52 51 1 0 0 0 0 45 46 1 6 0 0 0 30 31 1 0 0 0 0 63 64 1 6 0 0 0 47 49 1 0 0 0 0 63 65 1 0 0 0 0 35 34 1 0 0 0 0 61133 1 0 0 0 0 61134 1 0 0 0 0 62135 1 0 0 0 0 62136 1 0 0 0 0 5 73 1 0 0 0 0 5 74 1 0 0 0 0 15 84 1 0 0 0 0 15 85 1 0 0 0 0 22 86 1 0 0 0 0 22 87 1 0 0 0 0 13 81 1 0 0 0 0 13 82 1 0 0 0 0 12 79 1 0 0 0 0 12 80 1 0 0 0 0 24 88 1 0 0 0 0 24 89 1 0 0 0 0 24 90 1 0 0 0 0 25 91 1 0 0 0 0 25 92 1 0 0 0 0 55127 1 0 0 0 0 55128 1 0 0 0 0 27 94 1 0 0 0 0 27 95 1 0 0 0 0 28 96 1 6 0 0 0 49119 1 6 0 0 0 51121 1 0 0 0 0 51122 1 0 0 0 0 32 99 1 0 0 0 0 33100 1 6 0 0 0 43111 1 1 0 0 0 54124 1 0 0 0 0 54125 1 0 0 0 0 54126 1 0 0 0 0 50120 1 0 0 0 0 48116 1 0 0 0 0 48117 1 0 0 0 0 48118 1 0 0 0 0 44112 1 0 0 0 0 44113 1 0 0 0 0 44114 1 0 0 0 0 36101 1 0 0 0 0 36102 1 0 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 41109 1 0 0 0 0 41110 1 0 0 0 0 39105 1 0 0 0 0 39106 1 0 0 0 0 39107 1 0 0 0 0 40108 1 0 0 0 0 9 75 1 0 0 0 0 9 76 1 0 0 0 0 2 70 1 6 0 0 0 1 67 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 57129 1 0 0 0 0 57130 1 0 0 0 0 57131 1 0 0 0 0 58132 1 0 0 0 0 29 97 1 0 0 0 0 46115 1 0 0 0 0 64137 1 0 0 0 0 64138 1 0 0 0 0 64139 1 0 0 0 0 65140 1 0 0 0 0 65141 1 0 0 0 0 65142 1 0 0 0 0 M END > <DATABASE_ID> NP0039201 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C3=C(N=C4C(=N3)C([H])([H])[C@]3(C([H])([H])[H])[C@@]5([H])C([H])([H])C(=O)[C@]6(C([H])([H])[C@]7([H])O[C@]8(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(O[H])C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]3([H])C4([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])[C@]3(C(=C([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]34O[H])[C@]12[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C54H76N2O10/c1-26-44-39(64-52(26)14-12-45(3,4)66-52)24-51(50(44,9)61)30-11-10-28-16-34-36(22-47(28,6)31(30)19-41(51)59)56-35-17-29-18-38(57)43-32(48(29,7)23-37(35)55-34)20-40(58)49(8)33(43)21-42-54(49,62)27(2)53(65-42)15-13-46(5,60)25-63-53/h21,26-32,38-40,42-44,57-58,60-62H,10-20,22-25H2,1-9H3/t26-,27+,28-,29+,30+,31-,32-,38-,39-,40+,42-,43+,44-,46+,47-,48-,49+,50-,51-,52+,53+,54+/m0/s1 > <INCHI_KEY> FHCSEAYKGLTPDJ-WRCNYNFBSA-N > <FORMULA> C54H76N2O10 > <MOLECULAR_WEIGHT> 913.206 > <EXACT_MASS> 912.549996655 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 142 > <JCHEM_AVERAGE_POLARIZABILITY> 106.80140716757617 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,2''R,3'S,3''S,3''aS,4'S,4''S,5R,6'R,6''aS,7'R,8'S,9'S,12'S,15'R,16'S,18'R,24'S,25'S,28'R,29'R,32'S)-4'',5,6',8',16'-pentahydroxy-3',3'',4'',5,5''',5''',7',9',24'-nonamethyl-3''a,4'',6'',6''a-tetrahydro-3''H-trispiro[oxane-2,10'-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(20'),13',21',34'-tetraen-27'-one > <ALOGPS_LOGP> 4.51 > <JCHEM_LOGP> 3.454179163333331 > <ALOGPS_LOGS> -5.71 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.80085084245161 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.868930066828312 > <JCHEM_PKA_STRONGEST_BASIC> 1.5228451573944288 > <JCHEM_POLAR_SURFACE_AREA> 180.92 > <JCHEM_REFRACTIVITY> 243.7465000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.76e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,2''R,3'S,3''S,3''aS,4'S,4''S,5R,6'R,6''aS,7'R,8'S,9'S,12'S,15'R,16'S,18'R,24'S,25'S,28'R,29'R,32'S)-4'',5,6',8',16'-pentahydroxy-3',3'',4'',5,5''',5''',7',9',24'-nonamethyl-3'',3''a,6'',6''a-tetrahydrotrispiro[oxane-2,10'-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(20'),13',21',34'-tetraen-27'-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0039201 (ritterazine D)RDKit 3D 142154 0 0 0 0 0 0 0 0999 V2000 6.7453 9.7074 5.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 9.0131 4.3852 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7306 7.6263 4.7167 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2168 7.8523 4.8206 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5379 6.8512 3.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 5.7290 3.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4383 4.7479 4.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 5.0270 6.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 3.3814 4.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 3.6984 3.0707 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3142 4.7716 2.5013 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7245 5.3460 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 4.2348 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 3.1319 0.7706 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2379 2.0561 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 0.8887 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 0.0581 -0.6093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -1.0254 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -1.2641 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -0.4388 2.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 0.6364 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 1.5704 2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 2.5167 2.0889 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4123 1.6963 1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -2.4797 1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -3.1500 0.8157 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0002 -4.4638 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -5.1182 0.4611 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3747 -6.3847 1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 -5.3220 -0.9649 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4606 -5.8512 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 -5.9030 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 -6.1761 -3.2277 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4089 -7.1935 -3.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 -8.2398 -4.0138 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6394 -9.5702 -3.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1658 -9.5715 -3.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6972 -9.1311 -4.9239 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4827 -10.2215 -5.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1092 -8.9223 -4.8261 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0047 -7.8266 -5.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5782 -7.9193 -5.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 -8.2271 -4.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9454 -9.0376 -5.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 -6.7098 -4.0921 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3323 -6.2095 -5.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -6.1607 -3.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8077 -7.1853 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -4.7900 -3.9285 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9272 -4.9300 -5.2351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -4.1257 -3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 -3.9832 -1.5405 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8195 -3.3308 -0.5932 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4667 -4.1946 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 -1.9145 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 6.4892 3.6777 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1452 5.6390 4.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 6.9826 2.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 9.1967 4.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 9.7046 3.7366 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0638 11.2219 3.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 11.5135 2.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 10.4071 1.6106 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4170 10.8559 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 9.8915 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 9.3215 2.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5346 9.1262 6.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1576 10.6986 5.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 9.8271 6.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 8.9536 3.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 7.2725 5.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 7.7226 5.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 7.3412 2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 6.4976 4.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 2.7190 4.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 2.9943 5.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 4.1808 3.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 4.3003 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 6.0832 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 5.8588 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 4.6756 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 3.8118 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 3.6144 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.6778 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 2.5038 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 2.1635 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.9825 3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 2.2990 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 0.8582 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 1.2561 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -2.1880 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 -3.1854 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -2.4753 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -5.1652 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -4.2800 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -4.4987 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -6.2213 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -6.0694 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 -5.6529 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8817 -5.2763 -3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2733 -10.3999 -4.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3182 -9.7571 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5504 -8.8970 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -10.5640 -3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9699 -11.1555 -5.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4239 -10.4274 -6.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9420 -9.9316 -6.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2730 -8.2801 -4.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2960 -7.5638 -6.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3345 -6.9844 -4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -8.6436 -3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 -8.9875 -5.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 -10.0944 -5.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 -8.6950 -6.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 -6.5467 -5.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 -8.1150 -2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -7.4269 -4.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 -6.8175 -2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 -4.0985 -4.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 -5.3434 -5.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -4.6834 -3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 -3.1379 -3.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -3.2805 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -3.7730 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -5.2144 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -4.2641 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -1.9965 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 -1.3851 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 5.2122 5.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0558 6.2458 3.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2659 4.8204 3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5793 7.7504 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 11.6302 3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 11.6558 4.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 12.5227 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 11.4244 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 11.1722 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 10.0278 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 11.6851 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 10.6789 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 9.0578 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 9.5003 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 49 51 1 0 47 31 1 0 23 14 1 0 61 62 1 0 5 4 1 0 31 32 2 0 32 33 1 0 45 47 1 0 45 33 1 0 3 56 1 0 56 6 1 0 23 10 1 0 14 13 1 0 13 12 1 0 33 34 1 0 35 43 1 0 45 43 1 0 12 11 1 0 53 54 1 1 62 63 1 0 26 93 1 6 23 24 1 6 52123 1 6 18 17 1 0 30 98 1 1 14 83 1 1 49 50 1 0 17 16 2 0 47 48 1 1 10 77 1 1 43 44 1 0 18 19 2 0 35 42 1 6 63 66 1 0 35 36 1 0 21 20 2 0 36 37 1 0 20 19 1 0 37 38 1 0 21 16 1 0 42 41 1 0 41 38 1 0 18 55 1 0 38 39 1 0 19 25 1 0 38 40 1 1 10 11 1 0 25 26 1 0 53 55 1 0 53 26 1 0 60 66 1 6 11 6 1 0 6 7 1 1 7 9 1 0 9 10 1 0 3 4 1 0 6 5 1 0 60 61 1 0 53 52 1 0 4 59 1 0 59 60 1 0 60 2 1 0 2 3 1 0 26 27 1 0 4 72 1 1 27 28 1 0 2 1 1 0 28 30 1 0 3 71 1 1 52 30 1 0 56 57 1 0 21 22 1 0 56 58 1 6 16 15 1 0 11 78 1 6 15 14 1 0 7 8 2 0 23 22 1 0 28 29 1 0 52 51 1 0 45 46 1 6 30 31 1 0 63 64 1 6 47 49 1 0 63 65 1 0 35 34 1 0 61133 1 0 61134 1 0 62135 1 0 62136 1 0 5 73 1 0 5 74 1 0 15 84 1 0 15 85 1 0 22 86 1 0 22 87 1 0 13 81 1 0 13 82 1 0 12 79 1 0 12 80 1 0 24 88 1 0 24 89 1 0 24 90 1 0 25 91 1 0 25 92 1 0 55127 1 0 55128 1 0 27 94 1 0 27 95 1 0 28 96 1 6 49119 1 6 51121 1 0 51122 1 0 32 99 1 0 33100 1 6 43111 1 1 54124 1 0 54125 1 0 54126 1 0 50120 1 0 48116 1 0 48117 1 0 48118 1 0 44112 1 0 44113 1 0 44114 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 41109 1 0 41110 1 0 39105 1 0 39106 1 0 39107 1 0 40108 1 0 9 75 1 0 9 76 1 0 2 70 1 6 1 67 1 0 1 68 1 0 1 69 1 0 57129 1 0 57130 1 0 57131 1 0 58132 1 0 29 97 1 0 46115 1 0 64137 1 0 64138 1 0 64139 1 0 65140 1 0 65141 1 0 65142 1 0 M END PDB for NP0039201 (ritterazine D)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 6.745 9.707 5.672 0.00 0.00 C+0 HETATM 2 C UNK 0 6.287 9.013 4.385 0.00 0.00 C+0 HETATM 3 C UNK 0 5.731 7.626 4.717 0.00 0.00 C+0 HETATM 4 C UNK 0 4.217 7.852 4.821 0.00 0.00 C+0 HETATM 5 C UNK 0 3.538 6.851 3.881 0.00 0.00 C+0 HETATM 6 C UNK 0 4.566 5.729 3.698 0.00 0.00 C+0 HETATM 7 C UNK 0 4.438 4.748 4.870 0.00 0.00 C+0 HETATM 8 O UNK 0 4.686 5.027 6.037 0.00 0.00 O+0 HETATM 9 C UNK 0 3.963 3.381 4.438 0.00 0.00 C+0 HETATM 10 C UNK 0 3.365 3.698 3.071 0.00 0.00 C+0 HETATM 11 C UNK 0 4.314 4.772 2.501 0.00 0.00 C+0 HETATM 12 C UNK 0 3.724 5.346 1.210 0.00 0.00 C+0 HETATM 13 C UNK 0 3.454 4.235 0.188 0.00 0.00 C+0 HETATM 14 C UNK 0 2.552 3.132 0.771 0.00 0.00 C+0 HETATM 15 C UNK 0 2.238 2.056 -0.278 0.00 0.00 C+0 HETATM 16 C UNK 0 1.477 0.889 0.289 0.00 0.00 C+0 HETATM 17 N UNK 0 0.892 0.058 -0.609 0.00 0.00 N+0 HETATM 18 C UNK 0 0.245 -1.025 -0.111 0.00 0.00 C+0 HETATM 19 C UNK 0 0.173 -1.264 1.259 0.00 0.00 C+0 HETATM 20 N UNK 0 0.764 -0.439 2.159 0.00 0.00 N+0 HETATM 21 C UNK 0 1.423 0.636 1.660 0.00 0.00 C+0 HETATM 22 C UNK 0 2.037 1.570 2.670 0.00 0.00 C+0 HETATM 23 C UNK 0 3.121 2.517 2.089 0.00 0.00 C+0 HETATM 24 C UNK 0 4.412 1.696 1.842 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.510 -2.480 1.816 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.464 -3.150 0.816 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.000 -4.464 1.390 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.022 -5.118 0.461 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.375 -6.385 1.021 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.462 -5.322 -0.965 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.461 -5.851 -1.972 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.799 -5.903 -1.899 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.416 -6.176 -3.228 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.409 -7.194 -3.099 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.069 -8.240 -4.014 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.639 -9.570 -3.510 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.166 -9.572 -3.554 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.697 -9.131 -4.924 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.483 -10.222 -5.979 0.00 0.00 C+0 HETATM 40 O UNK 0 -10.109 -8.922 -4.826 0.00 0.00 O+0 HETATM 41 C UNK 0 -8.005 -7.827 -5.353 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.578 -7.919 -5.317 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.531 -8.227 -4.056 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.945 -9.038 -5.213 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.246 -6.710 -4.092 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.332 -6.210 -5.436 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.959 -6.161 -3.373 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.808 -7.185 -3.393 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.482 -4.790 -3.929 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.927 -4.930 -5.235 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.429 -4.126 -3.017 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.896 -3.983 -1.541 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.820 -3.331 -0.593 0.00 0.00 C+0 HETATM 54 C UNK 0 0.467 -4.195 -0.535 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.441 -1.915 -1.115 0.00 0.00 C+0 HETATM 56 C UNK 0 5.914 6.489 3.678 0.00 0.00 C+0 HETATM 57 C UNK 0 7.145 5.639 4.007 0.00 0.00 C+0 HETATM 58 O UNK 0 6.164 6.983 2.360 0.00 0.00 O+0 HETATM 59 O UNK 0 3.933 9.197 4.422 0.00 0.00 O+0 HETATM 60 C UNK 0 5.085 9.705 3.737 0.00 0.00 C+0 HETATM 61 C UNK 0 5.064 11.222 3.737 0.00 0.00 C+0 HETATM 62 C UNK 0 4.086 11.514 2.620 0.00 0.00 C+0 HETATM 63 C UNK 0 4.392 10.407 1.611 0.00 0.00 C+0 HETATM 64 C UNK 0 5.417 10.856 0.568 0.00 0.00 C+0 HETATM 65 C UNK 0 3.130 9.892 0.924 0.00 0.00 C+0 HETATM 66 O UNK 0 4.986 9.322 2.352 0.00 0.00 O+0 HETATM 67 H UNK 0 7.535 9.126 6.161 0.00 0.00 H+0 HETATM 68 H UNK 0 7.158 10.699 5.458 0.00 0.00 H+0 HETATM 69 H UNK 0 5.923 9.827 6.386 0.00 0.00 H+0 HETATM 70 H UNK 0 7.143 8.954 3.704 0.00 0.00 H+0 HETATM 71 H UNK 0 6.096 7.272 5.689 0.00 0.00 H+0 HETATM 72 H UNK 0 3.863 7.723 5.849 0.00 0.00 H+0 HETATM 73 H UNK 0 3.285 7.341 2.937 0.00 0.00 H+0 HETATM 74 H UNK 0 2.597 6.498 4.318 0.00 0.00 H+0 HETATM 75 H UNK 0 4.830 2.719 4.395 0.00 0.00 H+0 HETATM 76 H UNK 0 3.213 2.994 5.131 0.00 0.00 H+0 HETATM 77 H UNK 0 2.390 4.181 3.252 0.00 0.00 H+0 HETATM 78 H UNK 0 5.272 4.300 2.247 0.00 0.00 H+0 HETATM 79 H UNK 0 4.401 6.083 0.767 0.00 0.00 H+0 HETATM 80 H UNK 0 2.777 5.859 1.411 0.00 0.00 H+0 HETATM 81 H UNK 0 2.974 4.676 -0.694 0.00 0.00 H+0 HETATM 82 H UNK 0 4.406 3.812 -0.156 0.00 0.00 H+0 HETATM 83 H UNK 0 1.594 3.614 1.023 0.00 0.00 H+0 HETATM 84 H UNK 0 3.162 1.678 -0.732 0.00 0.00 H+0 HETATM 85 H UNK 0 1.648 2.504 -1.088 0.00 0.00 H+0 HETATM 86 H UNK 0 1.213 2.163 3.089 0.00 0.00 H+0 HETATM 87 H UNK 0 2.454 0.983 3.497 0.00 0.00 H+0 HETATM 88 H UNK 0 5.216 2.299 1.413 0.00 0.00 H+0 HETATM 89 H UNK 0 4.247 0.858 1.158 0.00 0.00 H+0 HETATM 90 H UNK 0 4.789 1.256 2.771 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.075 -2.188 2.710 0.00 0.00 H+0 HETATM 92 H UNK 0 0.261 -3.185 2.148 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.327 -2.475 0.698 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.183 -5.165 1.601 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.474 -4.280 2.364 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.926 -4.499 0.432 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.787 -6.221 1.886 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.663 -6.069 -0.890 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.394 -5.653 -1.032 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.882 -5.276 -3.644 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.273 -10.400 -4.124 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.318 -9.757 -2.478 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.550 -8.897 -2.777 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.552 -10.564 -3.291 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.970 -11.155 -5.676 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.424 -10.427 -6.162 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.942 -9.932 -6.931 0.00 0.00 H+0 HETATM 108 H UNK 0 -10.273 -8.280 -4.113 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.296 -7.564 -6.377 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.335 -6.984 -4.732 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.169 -8.644 -3.107 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.855 -8.988 -5.226 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.215 -10.094 -5.118 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.302 -8.695 -6.189 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.178 -6.547 -5.805 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.071 -8.115 -2.880 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.516 -7.427 -4.420 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.906 -6.817 -2.894 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.331 -4.098 -4.018 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.640 -5.343 -5.769 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.490 -4.683 -3.083 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.201 -3.138 -3.436 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.745 -3.281 -1.573 0.00 0.00 H+0 HETATM 124 H UNK 0 1.219 -3.773 0.139 0.00 0.00 H+0 HETATM 125 H UNK 0 0.269 -5.214 -0.195 0.00 0.00 H+0 HETATM 126 H UNK 0 0.948 -4.264 -1.515 0.00 0.00 H+0 HETATM 127 H UNK 0 0.203 -1.996 -2.000 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.349 -1.385 -1.430 0.00 0.00 H+0 HETATM 129 H UNK 0 7.111 5.212 5.013 0.00 0.00 H+0 HETATM 130 H UNK 0 8.056 6.246 3.934 0.00 0.00 H+0 HETATM 131 H UNK 0 7.266 4.820 3.289 0.00 0.00 H+0 HETATM 132 H UNK 0 5.579 7.750 2.183 0.00 0.00 H+0 HETATM 133 H UNK 0 6.046 11.630 3.475 0.00 0.00 H+0 HETATM 134 H UNK 0 4.736 11.656 4.686 0.00 0.00 H+0 HETATM 135 H UNK 0 4.195 12.523 2.211 0.00 0.00 H+0 HETATM 136 H UNK 0 3.062 11.424 3.003 0.00 0.00 H+0 HETATM 137 H UNK 0 6.353 11.172 1.042 0.00 0.00 H+0 HETATM 138 H UNK 0 5.678 10.028 -0.102 0.00 0.00 H+0 HETATM 139 H UNK 0 5.037 11.685 -0.038 0.00 0.00 H+0 HETATM 140 H UNK 0 2.636 10.679 0.346 0.00 0.00 H+0 HETATM 141 H UNK 0 3.365 9.058 0.253 0.00 0.00 H+0 HETATM 142 H UNK 0 2.418 9.500 1.659 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 60 3 1 70 CONECT 3 56 4 2 71 CONECT 4 5 3 59 72 CONECT 5 4 6 73 74 CONECT 6 56 11 7 5 CONECT 7 6 9 8 CONECT 8 7 CONECT 9 7 10 75 76 CONECT 10 23 77 11 9 CONECT 11 12 10 6 78 CONECT 12 13 11 79 80 CONECT 13 14 12 81 82 CONECT 14 23 13 83 15 CONECT 15 16 14 84 85 CONECT 16 17 21 15 CONECT 17 18 16 CONECT 18 17 19 55 CONECT 19 18 20 25 CONECT 20 21 19 CONECT 21 20 16 22 CONECT 22 21 23 86 87 CONECT 23 14 10 24 22 CONECT 24 23 88 89 90 CONECT 25 19 26 91 92 CONECT 26 93 25 53 27 CONECT 27 26 28 94 95 CONECT 28 27 30 29 96 CONECT 29 28 97 CONECT 30 98 28 52 31 CONECT 31 47 32 30 CONECT 32 31 33 99 CONECT 33 32 45 34 100 CONECT 34 33 35 CONECT 35 43 42 36 34 CONECT 36 35 37 101 102 CONECT 37 36 38 103 104 CONECT 38 37 41 39 40 CONECT 39 38 105 106 107 CONECT 40 38 108 CONECT 41 42 38 109 110 CONECT 42 35 41 CONECT 43 35 45 44 111 CONECT 44 43 112 113 114 CONECT 45 47 33 43 46 CONECT 46 45 115 CONECT 47 31 45 48 49 CONECT 48 47 116 117 118 CONECT 49 51 50 47 119 CONECT 50 49 120 CONECT 51 49 52 121 122 CONECT 52 123 53 30 51 CONECT 53 54 55 26 52 CONECT 54 53 124 125 126 CONECT 55 18 53 127 128 CONECT 56 3 6 57 58 CONECT 57 56 129 130 131 CONECT 58 56 132 CONECT 59 4 60 CONECT 60 66 61 59 2 CONECT 61 62 60 133 134 CONECT 62 61 63 135 136 CONECT 63 62 66 64 65 CONECT 64 63 137 138 139 CONECT 65 63 140 141 142 CONECT 66 63 60 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 2 CONECT 71 3 CONECT 72 4 CONECT 73 5 CONECT 74 5 CONECT 75 9 CONECT 76 9 CONECT 77 10 CONECT 78 11 CONECT 79 12 CONECT 80 12 CONECT 81 13 CONECT 82 13 CONECT 83 14 CONECT 84 15 CONECT 85 15 CONECT 86 22 CONECT 87 22 CONECT 88 24 CONECT 89 24 CONECT 90 24 CONECT 91 25 CONECT 92 25 CONECT 93 26 CONECT 94 27 CONECT 95 27 CONECT 96 28 CONECT 97 29 CONECT 98 30 CONECT 99 32 CONECT 100 33 CONECT 101 36 CONECT 102 36 CONECT 103 37 CONECT 104 37 CONECT 105 39 CONECT 106 39 CONECT 107 39 CONECT 108 40 CONECT 109 41 CONECT 110 41 CONECT 111 43 CONECT 112 44 CONECT 113 44 CONECT 114 44 CONECT 115 46 CONECT 116 48 CONECT 117 48 CONECT 118 48 CONECT 119 49 CONECT 120 50 CONECT 121 51 CONECT 122 51 CONECT 123 52 CONECT 124 54 CONECT 125 54 CONECT 126 54 CONECT 127 55 CONECT 128 55 CONECT 129 57 CONECT 130 57 CONECT 131 57 CONECT 132 58 CONECT 133 61 CONECT 134 61 CONECT 135 62 CONECT 136 62 CONECT 137 64 CONECT 138 64 CONECT 139 64 CONECT 140 65 CONECT 141 65 CONECT 142 65 MASTER 0 0 0 0 0 0 0 0 142 0 308 0 END SMILES for NP0039201 (ritterazine D)[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C3=C(N=C4C(=N3)C([H])([H])[C@]3(C([H])([H])[H])[C@@]5([H])C([H])([H])C(=O)[C@]6(C([H])([H])[C@]7([H])O[C@]8(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(O[H])C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]3([H])C4([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])[C@]3(C(=C([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]34O[H])[C@]12[H])C([H])([H])[H] INCHI for NP0039201 (ritterazine D)InChI=1S/C54H76N2O10/c1-26-44-39(64-52(26)14-12-45(3,4)66-52)24-51(50(44,9)61)30-11-10-28-16-34-36(22-47(28,6)31(30)19-41(51)59)56-35-17-29-18-38(57)43-32(48(29,7)23-37(35)55-34)20-40(58)49(8)33(43)21-42-54(49,62)27(2)53(65-42)15-13-46(5,60)25-63-53/h21,26-32,38-40,42-44,57-58,60-62H,10-20,22-25H2,1-9H3/t26-,27+,28-,29+,30+,31-,32-,38-,39-,40+,42-,43+,44-,46+,47-,48-,49+,50-,51-,52+,53+,54+/m0/s1 3D Structure for NP0039201 (ritterazine D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C54H76N2O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 913.2060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 912.55000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,2''R,3'S,3''S,3''aS,4'S,4''S,5R,6'R,6''aS,7'R,8'S,9'S,12'S,15'R,16'S,18'R,24'S,25'S,28'R,29'R,32'S)-4'',5,6',8',16'-pentahydroxy-3',3'',4'',5,5''',5''',7',9',24'-nonamethyl-3''a,4'',6'',6''a-tetrahydro-3''H-trispiro[oxane-2,10'-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(20'),13',21',34'-tetraen-27'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,2''R,3'S,3''S,3''aS,4'S,4''S,5R,6'R,6''aS,7'R,8'S,9'S,12'S,15'R,16'S,18'R,24'S,25'S,28'R,29'R,32'S)-4'',5,6',8',16'-pentahydroxy-3',3'',4'',5,5''',5''',7',9',24'-nonamethyl-3'',3''a,6'',6''a-tetrahydrotrispiro[oxane-2,10'-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(20'),13',21',34'-tetraen-27'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C3=C(N=C4C(=N3)C([H])([H])[C@]3(C([H])([H])[H])[C@@]5([H])C([H])([H])C(=O)[C@]6(C([H])([H])[C@]7([H])O[C@]8(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(O[H])C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]3([H])C4([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])[C@]3(C(=C([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]34O[H])[C@]12[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H76N2O10/c1-26-44-39(64-52(26)14-12-45(3,4)66-52)24-51(50(44,9)61)30-11-10-28-16-34-36(22-47(28,6)31(30)19-41(51)59)56-35-17-29-18-38(57)43-32(48(29,7)23-37(35)55-34)20-40(58)49(8)33(43)21-42-54(49,62)27(2)53(65-42)15-13-46(5,60)25-63-53/h21,26-32,38-40,42-44,57-58,60-62H,10-20,22-25H2,1-9H3/t26-,27+,28-,29+,30+,31-,32-,38-,39-,40+,42-,43+,44-,46+,47-,48-,49+,50-,51-,52+,53+,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FHCSEAYKGLTPDJ-WRCNYNFBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|