20801204 -OEChem-05122403383D 57 61 0 0 0 0 0 0 0999 V2000 -1.1344 7.3928 -1.3562 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 5.2611 -0.8104 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1543 -2.2334 -1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -1.3949 2.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8786 0.0188 -0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 2.9502 -0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 -1.4398 -0.3208 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 -2.1402 0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 -1.2956 0.6839 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 1.8266 0.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 -2.0112 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 -0.6060 1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 -3.0781 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 -0.3787 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -2.8055 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 -1.8129 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -2.0294 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 -1.1246 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 -1.7508 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -2.9755 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -2.8112 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.1987 1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 -1.3096 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -3.4651 -1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 1.1021 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -1.9729 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 -3.0343 -2.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 1.7124 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4803 -1.9952 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 2.8707 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 3.8756 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 3.8961 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 5.0647 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 5.8929 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 -2.1695 2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 0.1622 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 -0.4830 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -4.0742 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 -3.0868 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 0.6006 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 -0.3785 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3991 -3.5451 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8461 -2.9082 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -2.4290 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -3.7160 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -0.3834 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -0.1743 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4084 -0.4852 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -4.2937 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 -1.6549 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6313 -3.5346 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 1.3541 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0849 -1.5106 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4466 -1.3843 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9307 -2.9610 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 3.1198 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 5.2807 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 31 1 0 0 0 0 2 34 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 16 2 0 0 0 0 5 18 2 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 44 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 M END > 20801204 > 1.2 > 1 24 118 78 43 116 33 75 22 55 66 108 87 95 60 61 102 9 16 72 109 36 86 128 54 11 25 18 96 13 90 114 81 83 64 21 111 58 94 122 73 17 76 69 5 59 97 79 45 14 93 115 19 125 41 100 98 85 74 40 127 99 48 82 37 77 67 68 27 29 103 105 53 47 31 91 3 123 20 70 124 12 28 120 106 112 121 89 113 92 26 42 80 49 6 57 56 32 10 88 38 52 119 101 84 62 63 8 117 107 7 44 51 110 30 71 4 23 15 126 34 39 104 2 65 35 46 50 > 40 1 -0.12 10 -0.41 11 0.3 14 0.3 15 0.3 16 0.71 17 -0.24 18 0.78 19 -0.15 2 -0.08 20 -0.15 22 0.44 23 -0.15 24 -0.15 25 0.11 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.43 30 0.14 31 0.04 32 -0.15 33 -0.15 34 0.16 4 -0.57 44 0.37 45 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 6 -0.02 7 -0.66 8 -0.73 9 0.05 > 9.2 > 10 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 5 2 31 32 33 34 rings 5 6 10 25 28 30 rings 5 9 17 19 20 21 rings 6 19 21 23 24 26 27 rings 6 7 11 12 13 14 15 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013D66B400000001 > 48.6467 > 50.84 > 10556698 54 17466455198697045997 10815517 723 18126583231859341177 11093857 51 17838338840976173584 11374522 363 17471285631876232781 11386260 185 18339910624367978751 11445158 3 17765197029800384763 12788726 201 18189899699438948035 14114211 80 16683477905310837499 14289585 56 18200875063188988254 14556957 393 17903397816540006358 14681490 219 18410854347942895165 15081414 286 18265345082075549913 15082195 135 17980748661296248775 15264996 19 17903646176854907181 15444296 8 18199754639475613973 16988056 13 18337952410420919692 18365409 1 17904776478966065060 20775438 99 17335034786696135390 21344244 181 16832075226651421262 21857420 4 18335702775608660932 21860390 5 18338794649318251198 23559900 14 18340483482357790459 25223398 141 13710024101718299648 3388396 114 18121251837700123708 376196 1 17468184991588874731 4066623 53 18409163290690714628 4173938 77 18340770442271372103 4353968 344 18195553454046458998 437795 70 18268717108429018359 46194498 28 18340763836026263991 5081480 168 18198370461494491683 53794403 172 18119525690185390303 54728670 133 17760033624860020088 6608658 132 18192714437027858945 > 662.02 11.97 9.78 1.85 8.28 23.56 -0.05 -17.35 9.04 8.37 3.95 -0.62 -1.3 1.63 > 1421.651 > 369.7 > 2 5 10 $$$$