59758731 -OEChem-04192407083D 47 49 0 1 0 0 0 0 0999 V2000 -1.1869 0.8742 1.7095 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 3.2482 0.6465 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -2.5060 -1.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 -1.7261 -1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 -2.0431 2.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 0.1902 -2.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -0.8959 0.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 -1.1951 0.3362 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 -1.4114 0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 1.3250 -0.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 3.5015 -1.7626 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -0.8336 1.4276 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6676 -1.7615 0.7565 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7045 -1.8766 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5101 -0.1127 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 1.4986 1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 0.9895 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -1.3998 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -0.5025 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 1.8375 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -0.7231 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1568 1.3593 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 0.7571 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1277 -0.7319 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -1.5058 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 -0.6287 -2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 1.6394 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 2.6332 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 -1.2996 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -2.7167 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -0.6289 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 2.5910 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 1.2253 2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 2.9117 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9842 2.0463 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3919 0.3030 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3799 -2.0273 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 0.2727 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5552 -1.5598 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2744 -1.0263 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 -2.5336 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 -0.0775 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -0.1219 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 -1.6237 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 1.4269 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 3.1792 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 4.5061 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 14 2 0 0 0 0 4 19 1 0 0 0 0 4 37 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 31 1 0 0 0 0 9 21 2 0 0 0 0 9 24 1 0 0 0 0 10 23 1 0 0 0 0 10 28 2 0 0 0 0 11 28 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 59758731 > 1 > 1 20 14 18 6 24 11 26 25 23 10 28 7 13 9 17 2 4 29 21 19 12 16 15 8 22 3 27 5 > 34 1 -0.45 10 -0.57 11 -0.88 12 0.44 13 0.28 14 0.58 15 0.12 16 0.37 17 -0.14 18 0.63 19 0.71 2 -0.08 20 -0.15 21 0.54 22 -0.3 23 0.14 24 0.25 27 -0.11 28 0.46 3 -0.57 31 0.37 34 0.15 35 0.15 36 0.15 37 0.5 4 -0.65 45 0.15 46 0.4 47 0.4 5 -0.57 6 -0.57 7 -0.39 8 -0.65 9 -0.7 > 7.6 > 14 1 11 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 3 10 11 28 cation 3 24 25 26 hydrophobe 3 4 6 19 anion 4 7 12 13 14 rings 5 2 10 23 27 28 rings 6 1 7 12 15 16 17 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 12 > 038FD88B00000001 > 82.1328 > 71.362 > 10165383 225 16515698705611642754 10366900 7 17167577189546810939 11421498 54 11169911680569137806 11595378 159 13190336872658664183 12166972 35 18413106186242409640 12363563 72 14549024273306684146 13583140 156 17894924992499129323 14068700 675 18131067074763665944 14251751 18 15985098613325231630 14341114 328 10665238068049254866 14347329 18 16515954861909033580 15183329 4 18130230346304281454 15238133 3 16805867529838341232 17349148 13 17846502534291499046 18335252 114 18265889156201735829 18681886 176 18202556281219096066 21033648 144 18261386780112212309 21033648 29 16877935019454480757 21315764 119 17131557111659682613 22749437 52 18264488562560048000 23559900 14 17632287965117329130 3004659 81 18201714037757479203 340366 18 18272097105994155054 392239 28 11026376025341728854 4409770 3 15387543331481160135 474 4 18042116716676942616 508706 21 18040426685753887485 57724786 102 17677063428712308389 6034566 193 17389397222495758965 6328613 192 18410022057034093132 9981440 41 17619907701240181992 > 535.54 13.16 3.24 1.83 1.31 2 0.32 0.26 4.16 -2 0.41 0.13 0.05 -1.23 > 1112.807 > 308 > 2 5 10 $$$$