59972062 -OEChem-04262416183D 54 55 0 0 0 0 0 0 0999 V2000 -2.9847 2.5467 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7710 -1.7146 0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 0.3189 -0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -0.5925 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 0.7852 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 -1.1857 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 -1.2989 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 -2.4853 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2286 -2.5985 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 1.8821 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -3.1917 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 0.8380 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -3.1196 -2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 -3.3540 2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 1.7897 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 3.2803 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 2.8080 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 2.6332 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 1.7524 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 3.5486 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -0.1984 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 1.6051 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 -1.5148 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 0.6086 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4101 -2.0243 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 0.0991 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5104 -1.2174 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -0.6378 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9473 -0.8380 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -4.2049 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3618 1.3708 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4512 -0.1606 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3736 1.3380 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 -2.3714 -3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -3.8429 -2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -3.6372 -2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -3.0571 3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -4.4313 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -3.1669 2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 0.7864 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 3.7817 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 3.8747 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 3.3047 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 3.8376 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 1.0699 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 4.5597 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 3.6074 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 3.2220 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 -0.3394 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 -2.1542 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9589 1.6343 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5459 -3.0516 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1730 0.7312 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7167 -2.6385 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 27 1 0 0 0 0 2 54 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 2 0 0 0 0 7 29 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 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 27 1 0 0 0 0 26 53 1 0 0 0 0 M END > 59972062 > 0.8 > 1 13 14 7 28 22 20 25 18 34 33 27 17 19 37 15 10 11 26 29 12 8 9 4 35 32 23 6 36 21 3 2 24 16 31 5 30 > 39 1 -0.57 10 -0.14 11 -0.15 12 0.14 13 0.14 14 0.14 15 -0.15 16 0.14 17 -0.15 18 -0.14 19 -0.14 2 -0.53 20 0.14 21 0.12 22 0.62 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.15 29 0.15 3 -0.55 30 0.15 4 0.03 40 0.15 44 0.15 45 0.15 49 0.37 5 -0.17 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 6 -0.15 7 -0.15 8 -0.14 9 -0.14 > 6 > 8 1 1 acceptor 1 12 hydrophobe 1 16 hydrophobe 1 2 donor 1 20 hydrophobe 1 3 donor 6 21 23 24 25 26 27 rings 6 4 6 7 8 9 11 rings > 27 > 0 > 0 > 3 > 0 > 0 > 1 > 4 > 039319DE00000001 > 88.8021 > 40.597 > 10669705 251 17754750643371962459 108634 29 18260277356196185674 10928967 22 17685792224170893466 11315621 136 18339931407540637452 11421498 54 17489597740644473880 117089 54 17913502237762251862 12107183 9 18270130020269994961 12596602 18 16343417435546388825 12655387 17 18121506748599578221 13150687 139 17971495111756049748 13402501 40 18335702792408344602 13533116 47 18201721795033100033 1361 2 18341614853900006619 13617811 41 16370721552855958279 14251740 57 18202007585940246902 14556957 393 13695850538364897367 15003188 105 18188207607369291338 15347590 135 17845363517908859992 15483637 11 17761492890873914810 15484559 13 18117289266487007436 15927050 60 17406270414162210476 17492 89 18268993081531562990 1768 124 18270965777692028343 17909252 39 18413669097752310808 19301679 30 18408325514919024553 19315092 285 17096628925927894138 19427546 62 17904762537687234032 1979834 28 18059851779314560042 21197605 99 18267305520130235402 21279426 13 18335978676292742997 21315759 227 18264195933853728988 21623969 137 18340769329146556012 23424784 1240 18341619178678450679 239999 70 18412548708720836766 25222932 49 18409722972063650198 3004659 81 18187080693549609680 345986 75 17917992763482312193 394071 54 18271538575562224203 404807 78 17532670111787243162 4073 2 18188775075670408657 439807 62 18040992925815261675 444735 86 18334845156475490027 463206 1 18268146654809164774 50009960 94 17897981599905958650 5309563 4 18340769329094009641 59755656 215 18334294301039055088 6823239 73 17985835830909267886 > 538.93 16.42 4.98 1.43 28.25 0.25 0.13 -7.54 -0.73 -4.6 -0.57 -1.82 -1.71 0.87 > 1132.254 > 305.3 > 2 5 10 $$$$