175805 -OEChem-09272321033D 46 47 0 1 0 0 0 0 0999 V2000 -0.2190 0.1350 -1.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 0.0441 -0.1878 N 0 0 1 0 0 0 0 0 0 0 0 0 0.8841 -0.4060 0.5629 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 -0.7189 0.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6133 -2.2265 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 -0.4452 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -2.7570 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0884 -1.9339 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 1.4812 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.2750 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 2.2466 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 3.7419 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 -0.0899 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 -1.0615 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 1.1860 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 -0.7503 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0389 1.4971 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 -2.4410 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 2.2445 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 0.5289 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -0.5347 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 -2.7716 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 -2.4436 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 0.0355 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -0.2582 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 -2.7058 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 -3.8104 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1515 -2.1043 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 -2.2658 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 1.6726 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 1.8889 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 2.0624 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 1.9663 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 -0.8847 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 3.9631 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 4.1370 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 4.2740 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -1.4920 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 2.4890 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 -2.4134 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 -3.0956 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -2.9015 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 2.5264 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 1.8927 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 3.1509 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 0.7714 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > 175805 > 0.8 > 1 11 18 17 19 4 8 13 16 15 12 10 9 6 2 5 7 3 14 > 19 1 -0.57 10 0.57 13 0.12 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 0.14 19 0.14 2 -0.81 20 -0.15 3 -0.55 34 0.37 38 0.15 39 0.15 4 0.33 46 0.15 6 0.27 9 0.27 > 6.2 > 6 1 1 acceptor 1 12 hydrophobe 1 2 cation 1 3 donor 6 13 14 15 16 17 20 rings 6 2 4 5 6 7 8 rings > 20 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0002AEBD00000001 > 60.0828 > 30.446 > 10366900 7 18338515368932730819 10608611 8 18412542123865909426 10646746 165 18408603647651263700 1100329 8 16683449807339315800 11405975 8 18262797354973455706 11595378 159 17603576422497818513 11615757 297 17560249140239627762 12107183 9 17828755154157363770 12173636 292 18408880737535132095 12403259 226 18270678808850324065 12500047 106 18336826394539202407 12507560 40 18342455967325314244 12633257 1 18192988219048210042 12769317 202 17544177295747038453 12788726 201 18260540165281925419 13583140 156 18201997741780050949 14178342 30 18261100894473165786 14223421 5 18339921631525021977 14289901 80 18261396688686218530 14341114 176 18340215175270118232 14790565 3 17907585722442978081 14866123 147 16614212469544395002 15375462 6 18341895250554556655 15420108 30 14748039893691463728 17834074 16 18412266176744581002 19049666 15 18412542093838146147 200 152 17632018653630724019 20510252 161 18411700993777028475 20645477 56 18336268951240405993 20645477 70 17560808706180754750 20681677 76 18342730849453560853 21065198 57 18409730638595870062 221357 26 18342737437885673321 221490 88 18341339976261808714 22182937 141 18341898442227344153 23402539 116 18270114738533313999 23557571 272 18411989065238164172 23558518 356 18260270741693225019 23559900 14 18339357569064216793 23845131 108 17975707083024640153 350125 39 18411144623692632817 4214541 1 18410576175716673434 5104073 3 18412262826886167482 5281201 14 18343590654956751748 6049 1 18271241728565024512 633830 44 18053091827350719341 7399639 24 18054778748480412944 77779 3 18411140255452364802 81228 2 18113620127274873379 9709674 26 18412831291171972846 > 395.76 9.63 3.47 0.89 3.15 1.43 -0.03 1.3 -0.55 -3.96 0.02 0.11 0.13 1.55 > 813.235 > 228.9 > 2 5 10 $$$$