70171868 -OEChem-05072400453D 58 61 0 0 0 0 0 0 0999 V2000 2.6031 -1.3872 2.6199 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 0.2341 0.6032 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2031 -3.6748 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 2.3163 0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 2.0931 2.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 0.0166 1.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 0.6055 -0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -0.8501 0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 1.3496 0.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 1.7090 -2.6443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 1.3839 -1.6133 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1475 0.3542 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8966 -1.6287 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4667 -1.6803 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 1.4156 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2415 -2.8855 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 -2.9366 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 1.7908 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 2.1093 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 1.6901 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 1.9978 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 2.0108 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 1.8011 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 1.7881 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 1.4809 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 -1.2578 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 1.5054 -2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -1.9446 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 -1.7424 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 1.9670 3.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -3.1162 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -2.9141 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4642 -3.6010 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1422 0.1390 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5651 0.7730 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6607 -1.9120 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -1.0352 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 -1.1386 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 -1.9730 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8921 1.0901 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 2.3063 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -3.4960 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -2.6406 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -2.6943 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 -3.5849 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 2.5682 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 0.9085 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 2.1303 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 1.6901 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 1.5737 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 1.4312 -3.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 -1.2333 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3439 2.0691 4.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 2.7747 3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 0.9740 3.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 -3.6634 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -3.2914 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -4.5130 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 23 1 0 0 0 0 10 27 2 0 0 0 0 11 25 2 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 51 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 70171868 > 1.4 > 4 56 97 63 20 9 37 83 55 50 39 54 15 85 36 6 26 41 1 91 62 57 3 28 13 35 96 72 29 53 22 48 78 64 18 65 61 95 17 86 38 27 71 23 70 80 69 90 30 77 87 73 89 14 16 74 98 88 76 5 33 25 51 93 10 45 40 60 94 11 66 21 34 92 49 46 47 75 2 59 99 43 7 81 79 82 31 68 12 58 8 44 24 32 67 52 84 19 42 > 39 1 -0.18 10 -0.62 11 -0.62 12 0.27 13 0.27 14 0.27 16 0.28 17 0.28 18 0.28 19 0.08 2 1.45 21 0.08 22 -0.15 23 0.31 24 -0.15 25 0.51 26 -0.01 27 0.47 28 0.18 29 -0.15 3 -0.56 30 0.28 31 -0.15 32 -0.15 33 -0.15 4 -0.36 48 0.15 49 0.15 5 -0.36 50 0.42 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 6 -0.65 7 -0.65 8 -0.81 9 -0.76 > 10.2 > 13 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 3 10 11 27 cation 6 10 11 20 23 25 27 rings 6 19 20 21 22 23 24 rings 6 26 28 29 31 32 33 rings 6 3 8 13 14 16 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042EBCDC00000004 > 92.9863 > 66.032 > 10074138 170 15750051984467882585 11513181 2 18201999893749499799 11796584 16 18338792321620329429 12422481 6 18336808858715585226 13383661 66 17622205589699463494 13583140 156 18058432245374031700 15001296 14 18263082270329961071 15250474 111 18335421309427060725 16114785 44 14605295470103588825 161222 10 18119831121862073623 17974551 9 16409563746136545114 20764821 26 17750253550071074387 20775530 9 18336835208018263711 21049683 118 15978935619398891505 21315764 371 18413393120702886720 25222932 49 17774429607262542381 338550 245 18187651314203254479 463206 1 18261961850822110579 5326457 24 18333734589591409693 66674814 147 17822848800815199715 > 635.57 11.88 4.54 2.49 7.43 3.73 0.98 6.38 -0.72 1.94 -0.63 -1.34 -1.27 -0.59 > 1341.629 > 357.8 > 2 5 10 $$$$