60403108 -OEChem-04232413443D 50 52 0 0 0 0 0 0 0999 V2000 1.7309 2.0660 2.0779 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 -0.3337 1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 -1.0904 -2.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9346 -1.2773 -0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 0.2661 -0.3672 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 0.8546 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 1.5261 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 0.4013 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 1.5795 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5527 -0.8468 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 1.1743 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 0.4389 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 1.0361 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 2.2990 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 -2.0741 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9331 -0.6905 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 -0.0444 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 0.3449 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 -0.6216 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 -0.7157 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 2.3292 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 -0.2325 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8745 -3.1451 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7841 -1.7613 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2548 -2.9887 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7735 3.0154 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 -0.1750 -3.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8224 -1.3345 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 2.4849 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 1.3724 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 1.5494 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 0.6298 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 2.9302 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -2.2644 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3953 0.2451 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 0.0228 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 0.6763 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 2.6571 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 -0.2777 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4624 -4.1050 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.6395 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9173 -3.8232 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2646 3.8565 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0759 2.7512 -2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 -0.6981 -4.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 0.1799 -2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 0.6730 -3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7460 -1.8089 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4236 -1.9655 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0930 -0.3333 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 8 2 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 33 1 0 0 0 0 15 23 1 0 0 0 0 15 34 1 0 0 0 0 16 24 2 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 26 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 60403108 > 1 > 2 62 51 67 107 80 8 12 85 91 16 7 70 28 112 9 106 3 20 113 33 69 49 114 68 75 44 98 24 101 117 55 99 108 23 19 57 15 18 76 97 116 61 38 104 100 86 4 102 48 87 110 77 36 41 81 96 37 72 79 34 105 45 11 95 89 25 83 109 64 31 52 66 73 59 21 10 65 46 30 5 82 111 88 50 40 115 71 84 74 56 92 63 32 94 53 90 43 13 35 6 27 22 54 17 14 26 60 103 42 1 29 93 47 58 39 78 > 40 1 -0.08 10 0.12 11 0.44 12 0.05 13 0.33 14 -0.11 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.08 21 -0.29 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.3 27 0.28 28 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.48 6 -0.57 7 0.24 8 0.57 9 0.05 > 9 > 8 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 1 6 9 13 14 rings 6 10 15 16 23 24 25 rings 6 12 17 18 19 20 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0399ADA400000002 > 105.2403 > 40.602 > 10669705 162 17703229508035834869 11545043 162 18412255156190874073 11796584 16 18410005503470238800 12342043 65 18197776803331506449 12616971 3 15913328048189763809 12643181 29 18338508642997802483 12954195 1 18334287666158608025 13402501 40 18341897432667481587 13540713 4 18268973440995057841 13673619 4 18338521945302796201 13685833 64 18272933846958567810 13690498 29 18259983799481434085 13782708 43 18271522117574515439 14202776 33 17095802123523176677 14294032 229 17459737139855239629 14420673 8 18410293657854785627 15183329 4 16225763008674282690 15230672 131 18116985594707691651 15419008 91 18268404928895555400 15461852 350 18260270733867993078 15510800 12 17988932133036505238 17844677 252 18333729152310804753 19377110 9 13614520766241714917 193927 3 18131639997077091248 21033650 10 17822287951486167897 21623969 137 17775286075623986742 21682296 61 18059578040159609315 2303208 19 18272934938033254501 23081809 10 17167863049706450652 23522609 53 17386583353117859517 23559900 14 18340192055477819904 25122255 55 18272376411959795979 2838139 119 15574715768477684316 3004659 81 18113614620926437546 3383291 50 18202565111630353423 3610482 184 17168159892334590453 4107672 100 18040993995557952813 439807 62 18334575758746537707 44062 13 18409162230060677965 4461854 278 16774077393637583190 563151 40 18041562439233209129 58902169 19 17168147797764453812 59682541 35 17846205671612824162 59682541 52 16298097701175457378 6009941 240 18342170012782597053 613672 6 17846775170478832444 636775 8 18201446849029275486 6700243 42 18264790773796827972 7918774 8 18060149742633576006 86090 222 17846234262387921398 8863177 126 18270115854628614491 > 552.51 21.26 3.04 1.94 8.75 0.19 1.11 13.51 4.63 -6.77 -0.36 3.38 -0.59 3.25 > 1167.209 > 312.5 > 2 5 10 $$$$