56951737 -OEChem-04262415313D 50 53 0 0 0 0 0 0 0999 V2000 7.0256 -0.6545 1.5846 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 1.9438 1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -0.7139 -0.7558 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 -1.9988 0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 0.8111 -0.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -1.1330 -1.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 -2.0313 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 -0.5164 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 -2.1947 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 -0.6812 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -0.5604 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 -2.1540 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -0.2798 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 -2.0240 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 1.0120 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 -0.9900 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 0.0267 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 1.7980 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -1.9113 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 0.1277 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 2.0428 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 2.5110 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9847 -1.8154 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1997 -0.7968 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 3.0005 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 3.4686 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 3.7134 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 -2.1539 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 -2.8369 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 -1.2242 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2111 0.4939 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -1.4859 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -3.2054 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 -0.5558 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0425 0.1248 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 -1.4574 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 0.2642 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 -3.1542 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 -1.4278 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7085 -0.9882 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 -2.6396 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1617 -2.3673 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 -2.7147 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 0.9252 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 1.4874 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3399 2.3632 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -2.5472 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 3.1888 2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 4.0294 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1219 4.4596 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 56951737 > 0.8 > 1 19 3 21 2 18 4 12 15 8 14 17 9 6 7 20 16 10 13 11 5 > 34 1 -0.08 10 0.27 11 0.33 12 0.27 13 0.45 15 0.54 16 0.18 17 0.09 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 3 -0.81 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.24 50 0.15 6 -0.63 7 0.27 8 0.27 9 0.27 > 5.2 > 8 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 6 16 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 3 4 7 8 9 10 rings 6 5 6 13 15 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 036503B900000001 > 89.8652 > 40.628 > 10290309 65 17987796307581872854 10674148 151 14779538002940572415 10688039 33 18408608084526547261 11135609 12 18409445895133515568 11578080 2 16197859632385500185 11646440 116 18335713775151963035 12422481 6 17915484747626244275 12633257 1 16702306801265358099 12788726 201 18335996327916907888 13004483 165 18337112362141420971 13140716 1 17983561186238426790 13383661 66 15793457056566058146 13540713 4 17986678065432426654 14790565 3 17476917330001632816 15420108 30 17199949178432531036 15885798 251 18337116756109463315 17980427 23 14692572160959173979 1813 80 18187090593274653709 20642791 268 16486977340264431696 21236236 1 18270673169901181524 21756936 100 13686289202049700550 22182313 1 17703230603563342244 23845131 108 17691416209363380281 3027735 51 18339080363623160843 3380486 145 18055894718739417437 350125 39 18272925042888092624 4073 2 18268986493748225626 4340502 62 17769102237715293897 469060 322 17968668124407790537 484985 159 18041272158782484379 5104073 3 18198892623251318458 5283268 108 18340779220603710657 56638632 10 16197585931890563200 6086070 43 18189598597659452903 7097593 13 17908987947908091631 8509985 295 18266472090896318163 9981440 41 17485623997772631398 > 541.79 12.74 3.85 1.61 10.78 3.31 -0.02 -10.8 6.82 -5.53 0.57 -0.05 -0.11 1.7 > 1148.2 > 308.8 > 2 5 10 $$$$