54716040 -OEChem-04192412223D 43 46 0 0 0 0 0 0 0999 V2000 -4.5204 -4.3273 -0.0524 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 3.0091 0.3971 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 3.2920 0.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 -1.3639 1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 0.1252 0.4305 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 0.9057 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 1.4650 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 0.4897 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -0.2200 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 2.1647 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0365 2.4474 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 -0.9551 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 -0.1279 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 1.8560 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 -0.9597 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -1.9934 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 -1.4269 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 0.5979 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 1.4108 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 -2.0026 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 -3.0362 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 -2.0002 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 0.0246 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 2.0248 -1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 -3.0409 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4176 2.9156 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 -1.2744 -1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 -0.1892 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 1.3552 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 3.4779 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 -0.1669 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -1.9989 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -2.0048 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7608 1.6148 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 0.6852 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5070 -1.9946 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 -3.8375 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 4.0854 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 -3.0117 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 0.5905 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7145 1.8242 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 3.5161 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -1.7205 -2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 32 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 27 2 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 54716040 > 0.8 > 1 13 12 16 14 5 10 9 15 11 6 7 4 2 8 3 > 41 1 -0.18 10 0.08 11 -0.15 12 0.12 13 -0.14 14 -0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.11 27 -0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.29 6 -0.12 7 0.15 8 0.28 9 0.62 > 4 > 6 1 3 donor 1 4 acceptor 5 2 14 19 24 26 rings 6 12 15 16 20 21 25 rings 6 13 17 18 22 23 27 rings 6 5 6 7 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342E68800000001 > 92.2187 > 30.448 > 105312 117 18189613839453635205 107951 10 17749963132887914619 11991303 11 17968373447550957839 12422481 6 18200328735492134123 12623949 98 17769391739373769407 12643181 29 18267305318884204470 12714826 92 18410579504369088522 12788726 201 18115301310186575915 13135754 10 18187939399672664915 13140716 1 18264183937641326344 13533116 47 17628361785584488547 13540713 4 18269823358681627912 13690498 29 18338245962919831494 14251757 5 18337677395270590580 14790565 3 17907583527551029673 15664445 248 17472989878893377693 1813 80 18192996143215716475 19319366 153 17605834711912110746 20775438 99 17266327735252907381 21307412 95 18057894545643425430 21344244 181 18128794466128714095 21641784 216 17386277818002608991 21781051 124 18187652367172160745 22182313 1 18271231837503385104 22849339 104 18338806623681876007 22907989 373 18335417993501578037 23559900 14 18341891858474820464 23566358 2 18267020738218773320 350125 39 18335145289148947721 4058900 60 17756988905311371821 44062 13 18410014312522249710 46194498 28 18198067082875356260 463206 1 18127125265490919734 484985 159 18129400214513523674 59554788 170 18122906692218862455 59755656 520 18200039417868068353 621550 34 17694773417109039376 633830 44 16443356334384045760 70251023 43 18192715768009148787 7237137 82 18261401060883895660 7399639 24 17766546229309208768 9658208 31 18340192000001538417 9709674 26 18270663368306290313 > 544.65 10.95 4.71 1.52 9.95 1.84 0.45 4.28 4.42 -7.65 0.16 0.66 -0.32 1.95 > 1180.377 > 298.9 > 2 5 10 $$$$