68831262 -OEChem-04252406463D 58 61 0 0 0 0 0 0 0999 V2000 3.8172 -2.2304 1.2891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5336 1.3321 2.8593 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 -0.4002 -1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 6.0651 -1.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 -2.2852 -0.7976 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 6.3893 0.9023 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 -4.6008 -0.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 -5.8146 0.6368 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7537 3.5393 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2859 2.2480 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 4.3470 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4987 1.0973 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5718 2.1918 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9973 -0.1095 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 -1.8122 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0702 0.9850 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -0.8732 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5396 1.0145 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 -0.1656 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 1.3240 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 5.6726 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -2.2030 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -0.9521 -1.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 -1.7335 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 -0.4824 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -3.4881 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0882 1.1807 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 1.7554 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -3.4598 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 -1.2884 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3364 1.4690 1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1731 2.0439 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3790 1.9004 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 -2.2796 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1956 -4.6645 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -5.7122 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 3.3491 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5743 4.1353 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 3.7710 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 4.5518 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 1.1443 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1943 3.0815 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0711 0.9415 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 1.4888 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4605 1.4230 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6860 -1.0987 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -2.8622 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 -0.6422 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.1791 -2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -1.7438 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 0.8469 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 1.8699 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9850 2.3796 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3506 2.1248 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 6.0438 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 7.2973 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 -4.7550 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 -6.6205 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 31 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 21 2 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 5 50 1 0 0 0 0 6 21 1 0 0 0 0 6 55 1 0 0 0 0 6 56 1 0 0 0 0 7 26 2 0 0 0 0 7 36 1 0 0 0 0 8 35 1 0 0 0 0 8 36 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 21 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 42 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 30 34 3 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > 68831262 > 1.4 > 1 41 69 53 66 29 56 25 72 71 37 46 64 31 10 52 67 33 19 40 62 24 74 22 58 3 32 34 39 68 9 6 15 47 21 61 42 48 63 76 65 28 51 38 2 35 70 77 27 60 5 44 14 20 4 26 30 55 50 45 7 23 54 12 16 36 8 11 49 75 43 13 18 17 57 73 59 > 52 1 -0.18 10 -0.14 11 0.06 12 -0.15 13 -0.15 14 0.07 15 0.1 16 -0.15 17 0.08 18 0.42 19 -0.15 2 -0.19 20 -0.14 21 0.57 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.41 27 -0.15 28 -0.15 29 0.07 3 -0.36 30 -0.07 31 0.19 32 -0.15 33 -0.15 34 -0.07 35 0.16 36 0.47 4 -0.57 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.37 57 0.15 58 0.15 6 -0.8 7 -0.62 8 -0.62 9 0.14 > 8 > 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 5 7 26 cation 3 7 8 36 cation 6 10 12 13 14 16 19 rings 6 15 17 22 23 24 25 rings 6 20 27 28 31 32 33 rings 6 7 8 26 29 35 36 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 041A481E00000001 > 106.4383 > 50.883 > 10951579 204 18266481900464466932 11761917 142 18412543202409850056 13782708 43 11746927720651928822 13947930 73 11746946386268412040 14040221 222 18120930865655870461 14429114 114 18194688069005878309 14615647 1 18267019449818255728 15326921 28 18410005533466522379 15328684 2 18042107908479617538 15400415 2 18193281780237829045 155225 5 18411423890745254725 16990350 14 18193000305007020478 19304671 126 17702116763740381565 20982279 24 14780364784978568352 21133410 221 17773016777644462353 21772524 286 18410295839740902492 21814621 53 18129954489699052278 21859007 373 18271816730893095606 23522609 53 17460611440255245742 23569914 2 17343465012955809264 3525247 154 18060415781388225352 3918712 181 18339079264581148101 393628 179 18343292687105872273 437795 171 18046908182499133917 44249763 50 17845931948108051174 4487111 67 18338520733885291301 9896288 288 18191872442723533178 > 703.8 22.55 9.4 1.46 35.22 2.78 0.21 26.1 7.28 -17.29 0.69 2.68 0.42 1.25 > 1516.156 > 383.8 > 2 5 10 $$$$