22612551 -OEChem-05102411343D 72 76 0 0 0 0 0 0 0999 V2000 -5.9118 -4.2912 0.2353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8411 2.6340 1.2328 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3779 2.0071 0.7968 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 -1.9002 -1.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 -2.3925 2.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -1.6275 0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 -2.7087 -3.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 -0.4835 -2.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 -0.5624 0.5343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 0.6081 0.6385 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 -0.6807 -0.1157 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1500 2.7748 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5743 3.3100 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2338 1.8617 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9315 4.0071 -1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5901 2.5611 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0042 3.0994 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 2.0360 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1654 1.8914 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8585 1.1454 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 -0.2028 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 0.5215 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 -1.1909 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 -2.0100 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 -1.3267 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 -0.0152 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -0.4320 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 -0.0380 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 1.0743 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 1.0759 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 -2.2817 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 -2.9649 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 -1.8864 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6683 -3.1008 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7064 -0.3527 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 1.9148 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7536 0.4953 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5241 1.6123 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 -1.5963 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 -0.9938 -2.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6064 -1.5914 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 3.6414 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8247 4.0166 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6237 2.4846 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3252 0.9493 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 1.5458 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 4.3203 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8471 4.9176 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5441 3.3876 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3498 1.8612 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1902 2.2602 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9461 3.6519 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9634 1.0569 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 2.5923 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 1.3838 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9973 2.8889 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 1.5593 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 -0.7135 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2356 1.8013 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 -3.6006 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0260 -2.3632 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4260 -2.5971 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9024 -1.2143 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0551 2.7858 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7576 0.2668 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 -1.1517 -3.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 0.0394 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 -1.1737 -3.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2697 -1.9047 3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1329 -1.7174 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3495 -0.5378 2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 -2.5080 -3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 38 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 24 1 0 0 0 0 4 40 1 0 0 0 0 5 31 1 0 0 0 0 5 41 1 0 0 0 0 6 27 2 0 0 0 0 7 39 1 0 0 0 0 7 72 1 0 0 0 0 8 39 2 0 0 0 0 9 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 10 57 1 0 0 0 0 11 26 1 0 0 0 0 11 28 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 32 2 0 0 0 0 25 31 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 28 29 2 0 0 0 0 28 35 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 39 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > 22612551 > 1.2 > 1 28 33 23 15 14 19 25 31 36 18 7 4 26 21 11 35 22 27 6 5 13 10 29 16 32 30 8 24 9 20 17 12 34 3 2 > 41 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.18 20 -0.14 21 0.17 22 0.44 23 0.05 24 0.08 25 -0.15 26 -0.24 27 0.71 28 -0.15 3 -0.08 30 -0.15 31 0.08 32 -0.15 33 0.32 34 0.18 35 -0.15 36 -0.15 37 -0.15 38 0.18 39 0.66 4 -0.36 40 0.28 41 0.28 5 -0.36 57 0.37 58 0.15 59 0.15 6 -0.57 60 0.15 63 0.15 64 0.15 65 0.15 7 -0.65 72 0.5 8 -0.57 9 -0.57 > 12.2 > 13 1 10 donor 1 11 cation 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 39 anion 5 11 26 28 29 30 rings 5 3 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 24 25 31 32 34 rings 6 28 29 35 36 37 38 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 01590A4700000001 > 101.2769 > 66.124 > 10190206 1 18261094289615402503 10369192 42 18263073320209356749 10835480 77 18272649035320217504 11456790 92 13406798787966693460 11991303 11 18115028503413516007 12539745 222 16298671685854638363 13540713 4 18199452437298579505 13947935 32 18263084473727883400 150020 25 18342460314386268204 15131766 46 14420147263750088679 1577012 14 17967524676251079288 23576562 1 18187924019348214885 25269216 80 17896341231826201374 4073 2 18412825772570825746 4403749 210 18342451591075620362 44249763 50 18333448724862678044 44802255 64 18201995547759125407 4874694 18 18130779037340313180 4938544 92 18333448742712128779 513202 73 18263368152502014003 6009941 240 18408602552229004904 6698420 124 18055929706039110545 > 807.06 28.27 4.69 2.18 41.57 0.05 1.18 -17.52 -2.88 -12.46 1.16 -0.86 1.01 7.38 > 1713.879 > 456.6 > 2 5 10 $$$$