70634282 -OEChem-03292404243D 57 59 0 1 0 0 0 0 0999 V2000 0.3849 1.3284 2.2455 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 3.6069 -1.3613 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 0.3197 -2.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -1.5350 -0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 0.7101 -0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 1.0057 -1.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 1.1271 -0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 1.6800 0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 2.1667 0.6379 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8705 -0.0121 0.4544 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8939 0.2712 1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5494 2.1537 -0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2302 1.0597 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -1.0185 2.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 1.0620 2.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -0.2048 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8391 1.1377 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 4.7696 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7691 -1.8641 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 0.7315 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 -1.1902 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 -3.3833 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7768 -1.3692 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 -0.7343 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2531 -1.1840 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -1.6424 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5598 -2.5419 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0661 -3.0002 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9663 -3.4499 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 3.0735 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -0.8827 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 -1.5809 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -1.6755 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -0.8161 3.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 0.4663 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 1.9874 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 1.3307 3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 1.7520 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 5.7400 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 4.9040 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 4.4259 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8808 1.3329 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 0.9990 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 -1.6275 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 -1.3238 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -0.1172 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8654 -3.7151 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -3.7457 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -3.8705 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 -1.8240 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 -0.2893 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 -1.6356 -2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7208 -0.4866 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0546 -1.3040 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -2.8922 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 -3.7074 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2048 -4.5072 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 70634282 > 1 > 1 56 39 62 50 73 38 72 23 18 69 43 16 36 78 17 10 5 35 76 37 54 74 33 42 25 24 30 7 49 66 64 71 19 26 67 70 52 6 44 55 31 58 65 61 32 28 22 46 4 53 51 8 75 15 9 60 59 29 20 47 48 40 27 14 21 3 34 2 45 12 13 63 77 57 41 11 68 > 30 1 -0.45 10 0.36 11 0.23 12 0.49 13 0.58 16 0.66 17 0.57 18 0.23 19 0.28 2 -0.45 20 0.2 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 38 0.37 4 -0.43 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 7 -0.59 8 -0.65 9 0.44 > 8.8 > 9 1 18 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 11 14 15 hydrophobe 4 19 21 22 23 hydrophobe 6 24 25 26 27 28 29 rings 7 1 7 9 10 11 12 13 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0435CB2A00000001 > 85.0945 > 45.673 > 10042902 136 18409731793989662471 10169797 241 17318176387055566747 10577160 103 18043553766591883118 10928967 22 18187078473373356227 11211813 15 16010462247104206686 11488393 25 18046356493670102008 11796584 16 18269556039932487510 12422481 6 13757811264714684642 12549972 3 17486465141152882816 12553582 1 18040150726068696345 12623949 98 17917154999761327206 12633257 1 15913323615287271959 12788726 201 17969778593098856833 12969540 114 14418433104122159118 13103583 49 17274840038179318787 13257819 101 11675173578853878266 1361 4 18339364038209131270 13690498 29 17967534567275808189 13782708 43 18272932705014757670 13911882 115 18270674385065612546 13911987 19 14058159362995497902 13965767 371 12175085193311858521 14114206 34 17530682104759229655 14251757 5 18115589236647062069 14251764 30 18341895181893310302 14950920 106 16630245913404797667 14951699 99 10807635810679214458 15163728 17 8502660294152510351 15537594 2 17748828493154816555 17492 54 15791451538782844043 17492 89 18122345950670175399 17909252 39 18337402642186489628 20775530 9 18335420192773104131 21401589 2 9223229650732183431 22393880 68 17749100084852635565 23379529 103 18410864234910384662 23559900 14 18410849945638528413 2838139 119 10881690138927867370 3459 39 9295011189588811479 437795 51 17560239249800006376 46194498 28 17466808377087834283 463206 1 18187090593776112587 613672 6 18265876121060258319 6823239 73 18410567405298750275 7918774 8 17560256734010884830 7970288 3 18411419535722438727 > 571.07 12.27 4.6 2.17 0.79 1.94 -0.98 -15.75 3.09 3.17 0.99 -1.83 0.13 2.05 > 1174.334 > 333.3 > 2 5 10 $$$$