2745525 -OEChem-09182623563D 40 41 0 0 0 0 0 0 0999 V2000 6.4077 -0.1350 -0.0430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 -0.2474 0.6162 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 3.3727 0.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 2.0663 -0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 -0.3495 0.3723 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 -2.3015 -0.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -2.1401 -0.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 0.9790 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 2.1030 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 -1.2086 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 -0.9550 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 -0.9478 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 -1.3064 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 -0.3379 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -1.0547 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -0.0864 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 -1.5588 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 -0.4447 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 3.7104 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 3.0258 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6644 -1.1388 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6194 -1.0445 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 0.9602 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 1.1314 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 1.9360 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 -1.7824 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -0.0540 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -1.3394 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 0.3894 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 -1.7816 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0362 -2.4679 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 4.7813 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 3.5226 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 3.1852 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 2.8673 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 2.8974 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 4.0446 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9296 -0.9248 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4174 -1.2592 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6260 -0.7472 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 2745525 > 0.8 > 1 8 31 32 35 18 34 11 26 25 33 17 13 21 20 6 27 29 10 19 22 23 16 30 24 7 12 5 2 3 9 15 28 14 4 > 29 1 -0.18 10 0.13 11 0.24 12 0.05 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.37 18 0.18 19 0.28 2 -0.29 20 0.28 21 -0.29 22 -0.3 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.56 38 0.15 39 0.15 4 -0.56 40 0.15 5 0.05 6 -0.34 7 -0.34 8 0.26 9 0.56 > 8 > 7 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 6 10 cation 3 5 7 11 cation 5 5 6 7 10 11 rings 6 12 13 14 15 16 18 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0029E4B500000001 > 48.0284 > 38.059 > 11578080 2 11531925913662581726 12236239 1 18113900468380802538 12516196 113 18341332270752882651 12788726 201 18260263019120494298 13140716 1 18267589190009177994 13899415 154 18339092582762458507 14170010 4 18270116946124963427 14347329 18 16517060992941295007 14347332 77 18268435625105759150 15849732 13 17561082536236991271 1601671 61 18342181046843432035 167882 2 18049164667995167881 17357779 13 18339629093208474765 17492 89 18118397346200148106 18222031 100 18272090517498654435 18336668 15 18410583890206392401 18681886 176 18130499851481639819 200 152 17749388169889860386 20510252 161 18339644434662779330 20567600 347 8718561518511663705 20600515 1 17986976195685694630 20642791 105 18042952186658440332 20642791 239 17680455499514416148 21029758 27 18335987557731053955 21285901 2 18059307477835039966 21304253 13 18202285826975544737 21641784 216 18114195094035431197 22182313 1 18195498528617397377 23352939 185 18342463676617810521 23402539 116 18272930552698169910 23419403 2 18264749099729576277 23557571 272 18342179938562307254 23558518 356 17975986362233708754 23559900 14 18268986665420551011 283562 15 18337112259009555987 3178227 256 18336842982716464523 469060 322 18338529542330186785 59755656 215 18411989022811536310 621550 34 17775286045648918942 7164475 11 18116431449336688062 7495541 125 17969512683220867867 81228 2 18264509307209428338 > 431.79 11.65 3.39 1.24 2.59 4.57 0.15 -7.28 0.6 2.41 -0.22 -0.18 0.79 -0.13 > 872.055 > 256.2 > 2 5 10 $$$$