46229155 -OEChem-05231305232D 79 85 0 1 0 0 0 0 0999 V2000 6.8125 4.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1623 3.5566 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.7612 0.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8802 3.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0082 3.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4548 0.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 -2.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 -3.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7555 2.6431 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 6.0426 1.0697 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0426 2.4630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5488 1.7664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4053 1.8564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2287 2.3405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2494 3.3398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3929 3.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7679 1.2497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9114 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6120 2.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1182 2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9707 1.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0177 2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 2.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1127 2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7005 1.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5032 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6692 4.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2936 -0.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3421 -1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0357 -1.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 -2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8261 -2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8746 -2.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 -3.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4070 -4.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0595 1.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6514 4.0887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 3.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5444 0.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 0.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0823 0.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1692 3.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4411 3.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5452 1.4369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3001 2.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7620 -0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 -0.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9413 0.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 3.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6143 2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 0.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1989 0.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0649 0.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2021 1.6963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0501 4.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1584 4.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 5.0488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8820 -0.8477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6256 -1.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2862 -3.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3652 -3.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8415 -4.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -3.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9914 -5.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8671 -4.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8227 -4.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 3 24 1 0 0 0 0 3 33 1 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 6 36 1 0 0 0 0 7 33 2 0 0 0 0 8 39 1 0 0 0 0 8 42 1 0 0 0 0 9 41 1 0 0 0 0 9 43 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 13 11 1 6 0 0 0 11 23 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 1 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 6 0 0 0 15 18 1 0 0 0 0 15 24 1 1 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 1 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 1 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 M CHG 2 2 -1 10 1 M END > 46229155 > 1 > 1200 > 10 > 0 > 9 > AAADcfB/PAAAAAAAAAAAAAAAAAAAAWLEgAA8YMEAAAAWLFgBQAAAHgAEAAAADyzhmAYyzoMQBACIAiTSSACCCAAlIgAoiAEO7MgPZjbEtZufMSpl4BHa6Yf+/f/foEABAAACQABQgAaAADSgQAAAAAAAAA== > InChI=1S/C32H36N2O9/c1-7-18-16-34(37)26-14-21(18)30(29(36)41-6,17-42-28(35)19-8-11-24(39-4)25(12-19)40-5)31-15-27(34)43-32(26,31)33(2)23-10-9-20(38-3)13-22(23)31/h7-13,21,26-27H,14-17H2,1-6H3/b18-7-/t21-,26-,27-,30-,31-,32-,34?/m0/s1 > CAQVRIQAFXXBGM-GSDABDDYSA-N > 2.9 > 592.242081 > C32H36N2O9 > 592.63624 > CC=C1C[N+]2(C3CC1C(C45C3(N(C6=C4C=C(C=C6)OC)C)OC2C5)(COC(=O)C7=CC(=C(C=C7)OC)OC)C(=O)OC)[O-] > C/C=C\1/C[N+]2([C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(N(C6=C4C=C(C=C6)OC)C)O[C@H]2C5)(COC(=O)C7=CC(=C(C=C7)OC)OC)C(=O)OC)[O-] > 111 > 592.242081 > 0 > 43 > 6 > 1 > 1 > 0 > 0 > 1 > 1 > 1 5 255 > 13 11 6 12 20 5 14 44 6 15 24 5 16 45 5 18 48 5 10 2 3 20 23 8 20 27 8 23 29 8 27 30 8 29 31 8 30 31 8 35 37 8 35 38 8 37 39 8 38 40 8 39 41 8 40 41 8 $$$$