4492513 -OEChem-06191316313D 45 48 0 0 0 0 0 0 0999 V2000 -9.1161 2.2370 -1.1854 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 -2.9943 0.7648 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 2.1414 1.4290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 -2.3490 1.1572 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 1.2231 0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 1.3870 -0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 -0.9074 -0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 0.2442 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -0.7820 0.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 -0.1466 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 1.1583 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 0.5412 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 -0.0499 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -0.4749 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 2.1908 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 -0.2628 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.8466 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5389 0.8053 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3198 -1.4945 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 0.0458 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5037 -0.4929 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -0.8992 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7197 0.8308 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -1.0016 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 0.2973 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0810 0.5591 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5652 -1.2733 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9214 0.6450 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7024 -1.6545 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5033 -0.5849 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9587 -0.7852 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 -1.4779 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 3.1970 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 2.6210 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 1.0758 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0980 1.7677 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 -1.6130 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8163 1.1636 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8818 -2.0959 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1749 -2.6049 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 -1.6172 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5784 -0.7312 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1759 -1.2481 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5524 0.1337 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2864 -1.4643 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 3 23 1 0 0 0 0 4 22 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 35 1 0 0 0 0 9 22 1 0 0 0 0 9 25 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 34 1 0 0 0 0 18 28 2 0 0 0 0 18 36 1 0 0 0 0 19 29 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 21 31 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 40 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 31 44 1 0 0 0 0 31 45 1 0 0 0 0 M END > 4492513 > 0.8 > 1 136 144 68 22 50 147 61 84 114 127 107 62 82 32 71 90 106 151 122 130 59 131 20 143 35 126 25 76 64 146 108 86 85 4 125 53 129 26 141 60 148 5 81 117 89 115 77 70 113 105 142 48 123 66 132 16 112 23 63 153 37 56 92 154 42 124 116 134 95 17 97 54 88 6 152 149 34 39 78 101 118 121 12 65 47 102 41 93 21 99 11 67 27 96 120 40 139 30 72 15 104 69 19 133 94 150 24 110 3 87 91 45 138 52 75 145 135 14 140 44 55 100 73 98 79 137 10 109 33 2 128 80 103 74 7 36 119 111 46 13 18 29 38 49 8 28 9 83 57 51 58 43 31 > 42 1 -0.08 10 0.23 11 0.14 12 0.12 13 0.43 14 -0.15 15 -0.15 16 0.05 17 -0.15 18 -0.15 19 0.11 2 -0.11 20 0.09 21 -0.14 22 0.5 23 0.18 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.18 30 -0.15 31 0.14 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.38 40 0.15 41 0.37 42 0.15 5 -0.28 6 -0.57 7 -0.57 8 -0.55 9 -0.49 > 6 > 10 1 1 hydrophobe 1 2 hydrophobe 1 4 acceptor 1 6 acceptor 1 8 donor 1 9 donor 5 5 7 10 11 13 rings 6 10 11 12 14 15 17 rings 6 16 18 19 28 29 30 rings 6 20 21 23 24 26 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00448CE100000001 > 97.2504 > 50.9 > 10050765 1 18124034524739357194 10299344 5 16343985814464981918 10391435 84 18341608260977118339 10864689 126 18410853282886153131 10883706 142 14490477465756302905 11135926 11 18187637021022286719 11181472 205 14851874808354335564 11315181 36 18060702802179291001 11672396 167 18126003768189787110 12089408 11 17240481412160056914 12664476 115 18407757037427089476 12741549 16 15410894033602773042 12758862 11 18412821396416558425 13811026 1 18343023302224151591 13885169 127 18412546496728510373 13947947 74 18333731304579387699 14117953 113 18040719160505320820 14118638 360 17458901535684892209 14251764 18 13039190303180196119 14251764 46 17894632551948561302 150020 25 18413388739334850936 15065858 18 18413103970624606862 15247644 1 15769773554734408557 15419008 91 18337654404168691461 15439362 3 17972602362081747988 15510794 2 18343582962206373662 15849732 13 18343020012548118101 16087824 20 18337389328606062685 1754911 235 18411415103326089213 19301679 30 11887412257177007612 19841028 212 18187923920548045442 20105231 36 18342741840697345203 20771845 171 15864354606978939066 21033648 29 12108082149154155548 21267235 1 18342178877325713497 21792961 116 17846780672046900825 232437 2 18343865528648122535 23559900 14 18337383951037307401 249057 3 17458630046649342335 3004659 81 18259701220634928681 3092352 35 16081370752163041355 335507 130 17275102821801190084 4017518 198 17203607086827126951 4073 2 17749955578409550227 4325135 7 18260267447126098950 44802255 64 17385992959468024647 4625314 4 18410574010947778156 5219985 9 15267344024188641050 58083652 198 16702301282074017603 58902169 19 17168151181903816846 59521270 166 18187363199761005351 6081469 158 18335137566813541564 6201320 215 15864892241782941997 6691757 9 13695878000048482457 67123 10 18412546518398162076 > 634.88 34.08 2.46 1.03 16.3 0.5 0.02 -1.29 10.12 -3.71 -0.56 0.89 -0.09 2.85 > 1340.881 > 363.6 > 2 5 10 $$$$