5281104 -OEChem-09272321063D 74 76 0 1 0 0 0 0 0999 V2000 -8.5697 -1.5654 0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6295 -0.4524 -0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -2.4501 -1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 1.4168 -0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8404 1.0276 0.4704 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4424 1.0133 1.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5788 -0.3185 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -0.3836 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 2.9269 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 0.9599 -0.5167 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8916 1.2978 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 0.6274 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 3.2914 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 2.7539 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 2.3145 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 0.5258 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 0.3899 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9442 -0.5869 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 0.7092 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2091 -1.0215 0.5747 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2414 -0.1988 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4457 -1.1061 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 0.1582 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9906 -1.6556 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9356 -2.3349 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 -0.7324 -0.8182 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5890 -2.5639 -0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0490 -2.2194 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2764 -2.0963 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8228 0.2731 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 1.7571 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 1.6528 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 -1.1800 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -0.3705 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -0.6343 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -1.1635 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 3.5008 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 3.2773 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 0.2280 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 0.6934 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -0.4383 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 1.0103 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 4.3829 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5059 2.9106 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 3.3335 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 3.0026 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 3.1507 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 2.4618 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 2.3667 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 1.1694 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -0.6180 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 -1.2321 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 1.7232 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4530 -0.2881 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 1.2112 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2694 0.0424 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 -1.8812 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -1.9399 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7573 -0.4997 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 -3.6097 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6480 -3.1422 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1168 -2.2067 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8134 -2.6631 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4130 -2.8121 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6795 -2.4901 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2007 -2.1619 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4687 -1.8085 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0844 -3.1104 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9842 0.9927 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0520 0.6704 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7659 0.2218 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7125 -0.9368 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7186 0.4901 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -2.6875 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 72 1 0 0 0 0 2 26 1 0 0 0 0 2 73 1 0 0 0 0 3 27 1 0 0 0 0 3 74 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 2 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 M END > 5281104 > 1 > 1 18 4 11 10 17 5 15 2 12 7 14 8 13 6 3 16 9 > 25 1 -0.68 10 0.14 11 -0.28 14 0.14 16 -0.29 17 -0.15 18 -0.29 19 -0.15 2 -0.68 20 0.14 21 -0.28 22 0.28 23 0.14 24 0.14 26 0.28 27 0.28 3 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 6 0.14 72 0.4 73 0.4 74 0.4 > 7.2 > 12 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 3 22 29 30 hydrophobe 5 4 5 6 7 8 rings 6 21 23 24 26 27 28 rings 6 4 6 9 11 13 14 rings > 30 > 8 > 0 > 2 > 0 > 0 > 1 > 1 > 0050955000000001 > 82.4526 > 60.956 > 10 15 13110960954880161635 10076449 9 18410296917391753304 11456790 92 9079116644642210526 117089 54 18055920892539878534 12592606 108 18202279238807026655 12778500 126 11239998928817149766 12857493 111 18408887343358922101 13533116 47 18272086153432236497 13540713 4 17098071695310256369 13540713 5 14116079569478344041 13673619 4 18413949490223364505 13685833 64 18272932721998967464 13690498 29 18187919561034452949 13782708 43 18342453759986430827 13811026 1 18335416885125604864 14556957 393 15213301872648627519 14931854 50 17530960259151318595 15183329 4 18040433274101409314 15198563 99 17676484986811877012 15289351 153 8574448503994987308 15352257 5 18272369776077230423 16728433 281 16083307998190609845 16994733 274 12540693738675092023 1768 124 17989486329319102118 18335252 98 18412824690655752904 18603816 31 17632284723398566759 19302320 297 11311767397835504098 20105231 36 17822013121340601979 2026 5 18340765953456028087 20554085 129 11314308390956275228 21150785 3 16660645158916787450 21267235 1 18408041831970317249 21403212 168 9511463312581303396 21682296 61 18411702084677596561 21987483 16 16699186482615184615 22224240 67 10735877274860191785 23522609 53 18125191344306805072 23559900 14 17896596375028424473 23569917 315 18200312268841391791 23569943 247 18195245507730730962 23576562 1 16154281657861983255 255183 451 18335138725959242093 2838139 119 8574426500339778242 3504750 166 18131627912136255845 397638 26 10592039150871578564 4340502 62 11095892583277629001 437815 12 18408325496879208641 439807 62 18334857182537153018 445580 126 9007061249236965470 465052 167 18272089409328331908 484989 97 17604440724620830643 5104073 3 12606868946121590399 5470011 282 17676490557927323182 563151 248 16558742442935235895 5758199 1 9439406839255591833 59755656 215 17894904136275187099 6058803 2 13899333958859829113 > 599.78 24.64 3.15 1.32 7.61 0.84 0.09 -22.29 6.18 -0.88 0.61 0.38 -0.3 1.5 > 1231.868 > 346.2 > 2 5 10 $$$$