59192204 -OEChem-05072413073D 54 57 0 0 0 0 0 0 0999 V2000 3.1559 0.3322 -0.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 -1.1814 1.7546 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 -1.8691 -0.4262 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9946 1.7236 -1.1784 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 0.4132 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5800 0.2341 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 0.1644 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 0.5234 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 -1.8776 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 -2.6742 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -0.3934 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -1.4800 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 -1.5331 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 -0.4199 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7146 -0.5026 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4738 1.8173 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 -0.7378 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -0.7910 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8396 0.5462 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 -1.1654 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7090 -0.1749 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9257 1.0296 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7399 0.0532 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8641 0.7700 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 -0.2347 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7481 2.0853 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5058 1.0593 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9080 0.8072 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0106 1.5221 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0043 1.9541 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 -0.2657 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 1.4246 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3778 0.8941 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5502 -0.7879 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -0.8556 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 0.8809 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 -3.4975 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -3.1247 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 -1.7347 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 -1.8369 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3221 -1.5143 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8924 2.6253 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 -0.4243 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -0.5253 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 -1.8728 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6594 -0.5453 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -0.0830 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8985 1.1361 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5790 -1.0333 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1504 3.0929 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4980 1.2681 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8868 0.4547 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8453 1.7329 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8392 2.5175 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 20 2 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 3 45 1 0 0 0 0 4 22 1 0 0 0 0 4 30 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 18 2 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 14 23 1 0 0 0 0 15 25 1 0 0 0 0 15 41 1 0 0 0 0 16 26 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 59192204 > 1.2 > 1 61 99 84 42 30 35 107 97 39 18 6 94 38 98 13 71 11 50 40 65 74 24 55 63 58 28 21 87 90 4 106 91 51 15 116 82 105 56 49 16 22 9 59 73 101 70 57 108 32 76 103 45 27 79 95 8 85 115 31 86 26 77 3 48 41 62 88 52 29 54 14 92 66 64 2 110 102 36 20 78 96 111 100 7 72 60 34 19 33 37 43 75 109 10 5 53 25 44 46 81 23 47 112 114 69 83 17 68 12 80 67 104 93 89 113 > 44 1 -0.36 10 0.44 11 0.08 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 0.54 21 -0.15 22 0.31 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.73 30 0.16 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.14 7 0.28 8 -0.14 9 -0.14 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 14 19 21 22 23 24 rings 6 4 19 22 28 29 30 rings 6 8 15 16 25 26 27 rings 6 9 11 12 13 17 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0387338C00000001 > 87.8405 > 40.629 > 10 15 17676203559063389979 11146851 88 18411418418682892401 11181472 205 18273219669365263554 11409948 35 18271529677376943894 11578821 258 18269836592083125928 12522641 33 17632298956650919942 13150687 139 15410607103606255846 13383668 40 18336829681387475782 13673619 4 11025798704159138263 14117953 113 16702028600040443080 14150022 121 15430305902379230598 14918687 75 13984953960575655185 150020 25 13110956531032282338 15183329 4 14836121015196076531 15320295 40 14189577442876951066 15461852 350 17632291328293201238 15706992 2 18334019392908948072 1577012 14 18408876339304387907 16087824 20 18411419479761405993 1754911 235 16415759730403389072 18335252 98 12179838404149650224 19315958 150 18260831475881806874 20105231 36 14562525164410952434 20156587 128 14620526575206661115 20505436 4 18335412469879145779 20771845 65 10737298935238326639 21057603 130 12540702517968222069 21057603 285 12108925281831960637 212700 22 10879994662260477412 21792934 111 17632570566905104312 21792961 116 13039188121837963711 21792965 68 18272660021809280545 22149856 69 16950275201593474008 23569917 315 11026337431467987240 23576562 1 16486112058857332224 3178227 256 15213018259199870698 335507 130 12540695934152863090 3552219 110 15285358410593884750 3633792 109 17632301160106526118 395649 100 10375883965350251723 4353968 344 14908191837179259026 437795 150 14404604581045802165 474113 269 15984829191208525638 4760202 170 16988274392185312064 54039377 194 8574712399037689203 59682541 35 12540697029105330808 6009941 240 18411421752263134554 6201320 82 17773602608007540249 636775 8 13254789162775615541 6394761 36 17989205963181885978 6673363 416 18060697291884703217 9663363 56 10665227064701888163 9953998 17 16732984241143460363 > 595.69 39.61 2.07 1.36 49.6 0.32 0.1 -30.86 -0.85 -1.06 0.09 -1.91 0.05 0.75 > 1295.437 > 323 > 2 5 10 $$$$