10951525 -OEChem-04242400453D 88 88 0 1 0 0 0 0 0999 V2000 -2.1122 0.8351 0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 -1.2073 2.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 2.4075 1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6906 1.2308 -3.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 2.7003 3.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -0.1107 0.3904 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4547 0.6484 -0.0198 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2909 -1.0347 1.6270 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6910 -0.2505 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -1.7227 2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 1.5618 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 -0.2539 2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -3.0844 1.3766 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9884 0.4389 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3168 -4.1896 2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 -3.2660 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5663 1.3922 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5942 0.1163 -1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 -2.9118 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9085 0.6076 -2.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 -1.9752 -0.3553 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1690 3.5102 -0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4749 -3.2261 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 3.0484 -0.0485 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0565 -3.1907 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 -2.2445 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -2.9120 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -1.3315 -1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -0.0764 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 2.1050 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8268 -2.3553 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 2.3718 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4877 0.8368 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 4.3234 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 0.5132 -3.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 4.1287 2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 3.0355 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -0.4686 -4.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -0.7264 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6997 1.3381 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0166 -1.8295 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 -0.8269 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 -0.9963 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0536 2.1818 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 2.2484 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9342 0.9694 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 -0.8836 3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 0.0827 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 0.6240 3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -3.1071 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 0.3402 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -4.0732 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 -5.1777 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 -4.1700 3.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -3.7282 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5595 0.9318 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9650 2.3057 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5982 1.6845 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1044 -0.6093 -2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0616 -1.3106 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4043 1.3306 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5824 -0.2424 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 4.1555 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 -3.9592 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 -3.7115 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 3.9154 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 -3.6611 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -2.8712 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 -2.0524 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -1.2734 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -2.4592 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6396 -1.9969 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 2.5495 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 -2.8037 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 -1.4729 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2172 -3.0790 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 1.8201 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 2.7622 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 1.6573 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 0.4620 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 5.0930 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 1.3962 -3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 0.8216 -3.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 4.7168 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5609 1.5035 -3.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 -0.7795 -4.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -1.3557 -4.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 0.0132 -5.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 51 1 0 0 0 0 2 10 2 0 0 0 0 3 24 1 0 0 0 0 3 37 1 0 0 0 0 4 20 1 0 0 0 0 4 85 1 0 0 0 0 5 37 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 39 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 41 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 50 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 19 2 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 20 1 0 0 0 0 18 59 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 22 34 1 0 0 0 0 22 63 1 0 0 0 0 23 27 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 30 1 0 0 0 0 24 66 1 0 0 0 0 25 27 2 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 28 29 2 0 0 0 0 28 72 1 0 0 0 0 29 33 1 0 0 0 0 29 35 1 0 0 0 0 30 33 2 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 34 36 2 0 0 0 0 34 81 1 0 0 0 0 35 38 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 37 1 0 0 0 0 36 84 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 M END > 10951525 > 1.4 > 2 91 84 20 74 10 48 37 35 108 11 102 6 72 88 41 85 67 105 66 106 81 87 113 39 24 49 27 63 71 33 65 90 22 34 94 54 7 109 26 116 95 103 97 18 92 28 36 82 30 8 86 16 12 83 46 38 29 61 77 19 40 21 43 96 104 68 78 5 115 45 89 62 53 60 98 70 99 79 13 3 114 69 51 15 112 23 14 111 42 59 25 110 76 4 93 44 73 101 47 31 80 17 52 107 64 32 100 58 75 1 9 50 56 55 57 > 42 1 -0.68 10 0.45 13 0.2 14 -0.28 16 -0.29 17 0.14 18 -0.29 19 -0.14 2 -0.57 20 0.42 21 0.14 22 0.14 23 0.14 24 0.42 25 -0.15 26 0.14 27 -0.29 28 -0.29 29 -0.14 3 -0.43 30 -0.29 33 -0.15 34 -0.29 35 0.14 36 -0.14 37 0.71 4 -0.68 5 -0.57 51 0.4 55 0.15 59 0.15 6 0.28 67 0.15 71 0.15 72 0.15 73 0.15 8 0.06 80 0.15 81 0.15 84 0.15 85 0.4 9 0.14 > 15.6 > 15 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 12 hydrophobe 1 15 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 31 hydrophobe 1 38 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 4 21 23 27 28 hydrophobe 6 3 22 24 34 36 37 rings > 38 > 7 > 0 > 5 > 0 > 0 > 1 > 5 > 00A71B6500000002 > 70.634 > 76.165 > 10556698 54 18337382747871906453 10842077 115 17912367833882479154 11146851 88 18261115119737692062 12758862 65 17917996054107358826 14040221 15 18200583835116611927 14040221 178 17416376940223114050 150020 26 18192170367597644538 15082195 135 18272933816958100407 15160629 35 15140678090441489675 15351339 4 18263643974726919072 20554085 129 17022896818762495579 21133410 127 17682965757554532612 27425 322 15141546751750721468 4371632 12 17915175938997640027 45266715 3 18200305640777795680 508706 21 18117848925777560842 6086070 43 18271538575773526206 > 752.68 20.58 5.82 3.7 38.96 0.84 1.69 4.32 19.62 -7.44 -4.38 -0.61 1.28 5.34 > 1491.494 > 447.2 > 2 5 10 $$$$