86102 -OEChem-04182417203D 43 44 0 1 0 0 0 0 0999 V2000 6.3174 0.6850 0.5291 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -0.6915 1.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 1.5669 -0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 2.2982 -0.6914 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 3.5196 0.5108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -0.8617 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0559 -2.3697 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -0.5789 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 0.1482 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -2.4787 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -3.3342 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -2.9042 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -0.6665 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 -0.3264 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 2.2795 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 0.9893 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -1.3363 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 3.4830 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.3033 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -1.0224 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 0.2975 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 -1.2230 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 0.4238 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 0.0725 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5184 -0.0613 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -2.0043 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -3.5316 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 -2.0496 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -3.2018 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -4.3737 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -3.2609 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 -2.9960 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2457 -2.2431 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 -3.8987 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 0.0199 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 -1.6535 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -1.2700 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1817 1.8753 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 1.7800 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -2.3668 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 4.3467 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 2.3362 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -1.8165 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 18 2 0 0 0 0 5 15 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 M END > 86102 > 0.8 > 2 13 1 36 24 35 23 20 32 26 5 14 18 19 34 22 25 28 7 29 17 33 31 12 27 15 21 30 6 10 11 4 16 8 9 3 > 23 1 -0.18 13 0.14 14 -0.14 15 0.04 16 -0.15 17 -0.15 18 0.37 19 -0.15 2 -0.68 20 -0.15 21 0.18 3 0.31 37 0.4 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 0.28 9 0.26 > 6 > 7 1 2 acceptor 1 2 donor 3 3 5 15 cation 3 4 5 18 cation 4 7 10 11 12 hydrophobe 5 3 4 5 15 18 rings 6 14 16 17 19 20 21 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001505600000002 > 61.7062 > 38.291 > 10319926 262 18340750587037969890 10411042 1 18050286161360757175 10670039 82 18118133691717930228 1100329 8 18337114583367701417 11036077 51 18335696096581035274 11045515 52 18045491169829722679 11101153 10 18121499322337554716 11405975 8 18336824179148818394 11578080 2 17560222751897193296 12107183 9 18047180848945703074 12173636 292 18410292471678453159 12293681 160 18191561191048801791 12403814 3 18340215179950467459 12553582 1 18121232135898912038 12788726 201 18337936970330300227 13004483 165 18268983366342315959 13583140 156 17775272890343309242 138480 1 16536513264042451781 14081887 123 18339915030392617624 14142880 1 18260827060349036325 14178342 30 18334849511946835634 15042514 8 18408611378966968971 1741750 31 18268711619107386304 17492 89 18408603673785883002 17844677 252 18410016576766300804 18785283 64 17618232706574915371 19930381 70 17473260354321718744 200 152 18116141358655835214 20510252 161 18411703192383792875 20645477 56 18341055129244861440 21033648 29 17703492369051325576 21339142 126 18270680990604481343 21524375 3 18045223735016485205 21731228 192 18122069706393574877 22182937 141 18341337686479731169 2306618 200 18202006550837135355 23402539 116 18340199808220505343 23419403 2 17486474165464194347 23557571 272 18343027726351566356 23558518 356 18261117357030667874 23559900 14 18265603467687780928 23728640 28 18409731738033508449 23845131 108 17975987462515502465 3091708 16 9130471533850164883 312423 11 17895769503302064046 4214541 1 18409446986392350726 474 4 17907295447267538737 5104073 3 18337098009299572272 531348 171 18201999907272276150 7364860 26 17257372943110015957 81228 2 18261959638745102225 9709674 26 18342177722306591270 9981440 41 18263925432418122865 > 413.23 9.4 4.17 1 16.39 1.89 -0.06 1.04 1.48 -6.35 0.07 -0.56 -0.33 -0.27 > 848.271 > 240.9 > 2 5 10 $$$$