46780203 -OEChem-05082411333D 46 48 0 1 0 0 0 0 0999 V2000 0.2262 -0.9114 0.9800 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 2.9922 -0.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 2.3285 1.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 1.6348 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 0.1766 -1.9651 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9908 -3.7779 -0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 0.9440 0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 1.7176 -0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4473 2.5665 -0.3336 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 0.6958 1.2942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2456 1.9283 0.7345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5216 2.1492 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 0.0850 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -1.8161 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 -1.1992 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 1.9396 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 0.6131 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 1.6287 -0.5675 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0449 -2.1568 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 0.1832 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -1.8345 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -0.6630 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 -0.3022 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4371 -2.8156 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 -1.9941 -1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 -1.6333 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 -2.4792 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 0.8353 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 2.7284 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 1.3764 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -1.8766 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -2.8340 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 1.8274 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -3.1721 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 -0.8414 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 2.4223 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1154 3.5215 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 2.0183 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 -0.2994 -2.5055 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.4061 0.3405 1.6091 H 1 0 0 0 0 0 0 0 0 0 0 0 7.0415 -2.9079 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0851 -2.4685 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 -3.8106 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 -2.6431 -2.3338 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -2.0053 1.7731 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.8408 -4.2163 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M ISO 4 39 2 40 2 44 2 45 2 M END > 46780203 > 0.8 > 1 34 2 27 26 7 16 17 29 33 23 20 21 3 11 14 4 25 22 19 31 6 30 9 15 18 28 12 24 10 32 13 8 5 > 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 > 6.6 > 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings > 27 > 3 > 0 > 1 > 0 > 4 > 1 > 24 > 02C9CF2B00000001 > 77.0211 > 66.285 > 10928967 22 17987236806038595919 11315621 136 18334575737725310162 11796584 16 18270118994360224284 12633257 1 15338282397552799623 13690498 29 18186802448656727125 13782708 43 17773591608548581190 14251751 18 18201715133343820402 14279260 333 18190457169590093666 15484559 13 13636438070426817708 15537594 2 18339654411850656923 17349148 13 18113614560928796968 17492 89 18338794619453894599 17909252 39 18270119153010627802 20775438 99 17548954003602001911 21054139 6 18334858368121803724 21133410 38 15819051845480744699 221357 26 18336824299112646275 221490 88 18408885152508129361 22393880 68 18040707026726973185 23379529 103 18270404888642569878 23402539 116 18263082107268630586 235170 7 16732693965657642063 23559900 14 18340193155358582689 23598288 3 18201433662925600333 249057 3 18263641758508255685 3004659 81 18115304471551037016 329604 57 18409449206310681310 3737641 26 18194687205696047635 4280585 95 18190166915493377602 439807 62 18334016107771137115 44062 13 18410009901854405517 46194498 28 17314227950505318893 463206 1 18335703780324714640 5104073 3 18131633378580065400 633830 44 16951136070809222080 6431902 208 18412257350402457262 7970288 3 17980478185694093927 > 515.21 13.49 3.81 1.3 4.43 0.69 0.2 10.19 2.56 -1.66 0.08 -0.3 -0.02 -1.27 > 1089.647 > 289.1 > 2 5 10 $$$$