53239539 -OEChem-05112410483D 55 58 0 0 0 0 0 0 0999 V2000 3.9873 1.9624 0.2134 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0894 -1.8933 0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 -0.3100 -0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 1.7298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 2.9438 0.1447 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 0.5280 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -0.7354 -0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1652 0.0157 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 -0.9955 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0043 0.8954 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0048 -1.2550 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7906 -2.2428 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 0.5287 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 1.7348 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 2.8982 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 1.6965 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4599 4.0237 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5915 0.5010 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 5.4314 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 3.6566 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -1.9893 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 5.9748 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -3.1274 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -3.5960 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 -3.7145 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 -4.6519 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -4.7704 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 -5.2392 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1018 0.4717 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6582 0.7303 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3662 -0.3288 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 -1.3130 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1473 1.5264 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 1.5089 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 -1.9576 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0231 -1.0058 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9153 -2.7215 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3365 -2.9789 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -0.0289 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -0.1042 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1931 2.6323 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 6.0736 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 5.5135 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 4.3005 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 -0.7107 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -2.1153 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 -2.0263 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 5.4014 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 7.0182 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 5.9315 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 -3.1455 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -3.3571 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 -5.0165 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1586 -5.2274 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 -6.0612 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 45 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 53239539 > 1 > 1 18 66 44 52 80 38 2 19 63 32 36 83 26 56 61 64 31 65 25 9 74 50 58 60 70 75 30 82 43 54 34 57 7 42 22 13 71 12 8 81 79 46 16 47 14 45 69 29 35 40 78 27 48 23 41 3 72 37 55 20 73 15 11 68 33 51 17 10 6 24 28 53 59 76 77 62 4 21 5 49 67 39 > 35 1 -0.08 10 0.27 11 0.28 12 0.28 13 0.37 14 0.72 15 0.26 16 0.04 17 -0.18 18 0.41 19 0.18 2 -0.56 20 -0.11 21 0.51 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.81 4 -0.87 41 0.4 44 0.15 45 0.4 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 7 -0.87 8 0.27 9 0.27 > 9.2 > 10 1 2 acceptor 1 22 hydrophobe 1 3 cation 1 4 donor 1 7 donor 4 4 5 6 14 cation 5 1 15 16 17 20 rings 6 2 3 8 9 11 12 rings 6 23 24 25 26 27 28 rings 6 5 6 14 15 16 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032C5EF300000001 > 62.5295 > 50.824 > 10050765 1 18339360765390881541 10319688 140 18411701006377554655 10319688 45 17907017274766822176 10411042 1 18195524783815722662 11014199 57 18124878945727975952 11056379 131 17331124893198836646 11488393 25 18408609170789263962 11719270 70 18267015244491242009 11763715 3 17978255784688203510 12788726 201 17324931356619856946 13785724 45 18198066880674101263 13955234 65 18340768247009969897 14790565 3 17834112331105764997 14844126 61 17326903876380285720 15328684 2 17131010741214487403 15400415 2 17978227489760720185 15419008 42 18043783529894045845 15927050 60 18197497544063035615 16992752 21 18051983524379017254 16993438 75 17325204525425846379 17138139 8 17679028088667079578 17492 89 18412543176818712089 17859628 70 18411419548559198401 19319366 153 18056475286506456629 19427546 62 17905889536667594673 20028762 73 18270116962903957632 20609170 109 16885771140279108514 21133410 32 16302094404426025970 22311459 1 18410856607090632364 22956985 138 18337103463612735946 23845131 108 17620186972102513017 249999 5 18340764931115882098 255183 451 18200033932398324374 3178227 256 18338801246620393016 32027 91 18337387142024155511 4461854 278 17254576300973184867 49967989 163 17546454375674593790 6058803 2 18202291316719332233 613672 6 17978768148116379199 6673363 416 18125452913402211926 6679774 75 18190443052400798618 6695519 79 17765166346959347169 6697151 62 18122878994660131655 6700243 42 17196596407414833750 7970288 3 18122622747932089807 9658208 31 17478050918110847448 9777508 108 17116629398445184257 > 549.3 14.09 9.85 1 36.57 2.81 0.08 -15.57 0.44 -20 0.66 -0.13 -0.78 1.1 > 1154.666 > 312.1 > 2 5 10 $$$$