27350 OpenBabel05082101102D 103106 0 0 1 0 0 0 0 0999 V2000 5.8561 0.0000 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 5.8561 2.5331 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 8.6032 11.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 7.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 11.9467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 5.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8762 9.6534 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9694 9.1926 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3464 9.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4803 8.6534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6143 9.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3464 10.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7043 8.6465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6963 7.6049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8762 9.6534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2926 10.4581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2926 8.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6143 10.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 10.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4964 7.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 9.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 7.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 8.6826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7609 7.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 11.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 7.5977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7120 9.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7422 9.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8762 10.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3762 8.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 10.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 9.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6082 9.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7422 11.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 8.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6082 10.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 10.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 10.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 10.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9354 12.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 6.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2461 13.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 5.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4363 8.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2197 8.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3504 9.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 6.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2624 10.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 10.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 8.2817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8300 8.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 10.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 10.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8789 11.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 11.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 7.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1056 7.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 9.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 9.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 6.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9993 6.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 9.5326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 6.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 6.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9664 11.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 11.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7264 11.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 7.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 9.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 10.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 9.6513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3437 8.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1408 8.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6642 11.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2656 10.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8393 9.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0662 8.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9131 8.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 9.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 10.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 8.9989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 8.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8203 9.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2188 9.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1408 11.6283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3437 11.6283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 8.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 7.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 8.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2188 10.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8203 11.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 11.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 11.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 10.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 11.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 11.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8354 12.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4387 13.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6568 13.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 6.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 5.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 5.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 40 2 0 0 0 0 6 41 2 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 23 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 44 1 6 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 45 1 1 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 46 1 6 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 25 1 1 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 27 1 1 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 14 47 1 6 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 6 0 0 0 16 3 1 0 0 0 0 16 49 1 6 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 23 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 26 1 0 0 0 0 23 62 1 6 0 0 0 24 26 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 4 1 0 0 0 0 26 68 1 1 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 33 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 37 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 38 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 36 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 36 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 39 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 39 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 39 97 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 M CHG 4 1 -1 2 -1 7 1 8 1 M END > 27350 > 1 > 1000 > 6 > 0 > 6 > AAADcfB/OAAAGAAAAAAAAAAAAAAAAYAAAAA8eMECAAAAAGDAAAAAHgAAAAAADzzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAACAAIAgAAHAAAEAACQAAGQ0PIPgAAAAAAAAADQAAaAACAgAKAADAgAAA== > [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;dibromide > acetic acid [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methyl-1-piperidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester;dibromide > [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;dibromide > [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;dibromide > [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate;dibromide > acetic acid [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester;dibromide > InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1 > NPIJXCQZLFKBMV-YTGGZNJNSA-L > 732.28993 > C35H60Br2N2O4 > 732.7 > CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-] > CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-] > 52.6 > 730.29198 > 0 > 43 > 10 > 0 > 0 > 0 > 0 > 3 > -1 > 1 5 255 > 10 45 5 11 46 6 12 25 5 13 27 5 14 47 6 15 48 6 23 62 6 16 3 5 26 4 6 9 44 6 $$$$