60459299 -OEChem-03282406493D 47 48 0 0 0 0 0 0 0999 V2000 -3.8414 0.3524 1.0399 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 -0.2166 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 2.0532 0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 2.5783 -0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7682 0.3927 -0.4255 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7574 -0.2134 -0.7509 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4159 -1.6110 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9346 -1.6667 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8855 -0.1971 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4559 -3.0870 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 0.8264 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 0.5373 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 0.9816 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 1.9390 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8249 -0.4306 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 1.7944 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -0.5752 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 1.3842 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 0.8363 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 -0.2548 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9108 -1.1679 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 -0.7311 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5665 -1.1945 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9791 -0.6722 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2368 -1.6576 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 -1.9853 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9428 -2.2765 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2339 -1.2767 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4017 -1.0291 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1571 0.1743 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3111 0.4689 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0333 -3.7427 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5456 -3.1034 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1999 -3.4979 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 2.9265 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4366 -1.3230 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 2.7016 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -1.5605 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -0.5565 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 1.6205 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 -0.0203 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0470 -0.7500 2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2625 -1.5725 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1893 -0.6243 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9693 -0.8449 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1816 -2.0431 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5964 -2.4765 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 18 2 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 20 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 60459299 > 1 > 1 16 6 97 121 119 51 153 50 118 42 77 11 78 67 148 49 155 140 69 134 24 145 84 44 81 68 123 59 89 132 3 103 107 94 124 112 41 10 43 126 55 111 22 35 127 93 52 15 109 147 125 116 143 146 80 128 71 20 102 56 106 37 12 129 47 14 139 25 144 30 130 141 135 23 108 110 115 26 5 87 73 64 72 54 62 57 101 83 74 86 152 113 95 136 13 156 79 34 122 4 27 38 63 75 91 151 99 65 66 92 18 46 104 114 70 31 133 39 8 17 131 88 105 40 28 32 120 60 29 90 2 150 19 137 7 45 36 154 149 85 100 117 142 21 53 98 138 33 9 58 82 96 76 61 48 > 30 1 -0.33 11 0.09 12 0.12 13 0.63 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 0.29 2 -0.43 20 0.41 21 -0.14 22 -0.15 23 -0.15 24 0.16 25 0.14 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 42 0.15 43 0.15 44 0.15 5 -0.55 6 -0.62 9 0.28 > 10 > 7 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 11 12 14 15 16 17 rings 6 6 20 21 22 23 24 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 039A892300000001 > 58.8484 > 35.522 > 10 15 12607405485630089990 10299344 5 17846218890741282853 10411042 1 18410573981021066636 106641 1 17346597512375969241 11211813 74 8142084269803598706 11386260 185 16370736946029050582 11408170 108 18341900662746749227 11607047 141 12319468646047447172 12539745 222 17988364767186920897 13668630 136 17749389304209197345 14849402 71 17130701863022355144 15183329 4 13984654867906930609 15198563 99 17167852038017213517 15510794 2 18259980475277129440 155225 1 9079118860813952391 15690457 1 18413669115021804626 15706992 2 14549014421405704530 15716309 27 18273496801776824221 1754911 235 12613041582988885514 1818759 1 18260553311738974674 2026 5 18337672997725544602 21095086 128 18341894086977271482 21150785 3 14634870847089741482 21267235 1 18411138014001649804 21304304 249 18335423482148067582 21315763 28 18413670214343677777 22224240 67 17775286101330279023 23559900 14 17096651110056820485 23576562 1 14057586620269260815 246663 6 18408606950860922502 3004659 81 16443343217475237645 33532 11 18410855456339895522 3711267 37 8934722240368693575 4339292 15 17894625929879221602 54039377 194 18411139113312817846 59682541 35 18131627903139996618 5969126 39 18335697244234362165 59755656 215 17821444659994489219 636775 72 10519991456987222371 636775 8 18260838068709048214 9953998 17 12967133844284862983 > 490.77 31.97 2.35 0.96 6.96 0.18 -0.17 30.3 -0.66 4.28 0.03 -1.96 0.17 0.2 > 1004.31 > 284.3 > 2 5 10 $$$$