60192958 -OEChem-04232410343D 46 48 0 1 0 0 0 0 0999 V2000 -2.1060 1.2640 -1.3250 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 -2.5613 0.2226 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 -0.3865 -3.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 0.9544 -2.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8773 2.6304 -0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 0.3272 -0.9378 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.2221 -1.5742 1.8995 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -0.0657 -0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6626 0.5015 -1.5023 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1003 0.2676 0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5224 0.6034 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -0.2794 -2.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 -0.7548 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 -0.1495 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 0.5478 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 1.9838 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 0.4780 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 2.6115 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.5919 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 -0.7493 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 1.2788 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 1.8585 1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6731 -1.3156 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6753 0.7126 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -2.2619 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1386 -0.5845 1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 -3.7449 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 -1.1567 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 1.5678 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 1.2533 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 0.2225 -3.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -1.2935 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 2.5942 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 -0.8941 -3.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 -0.0905 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 3.6864 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -2.1517 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 -1.3325 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 2.2892 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6317 2.3472 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 1.2812 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 -1.7118 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 -1.0258 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -4.1653 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 -4.2275 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 -3.9892 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 25 2 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 60192958 > 0.8 > 1 85 133 111 53 76 115 63 45 97 20 72 137 48 86 94 31 59 127 69 25 113 27 126 54 134 119 17 65 42 96 15 141 138 62 58 142 5 102 75 117 132 129 110 103 135 73 8 35 101 143 18 84 83 89 93 88 120 60 79 30 95 52 136 21 122 26 68 124 28 55 82 100 39 92 9 131 77 87 108 130 118 66 123 128 6 99 41 16 56 43 107 32 24 67 38 116 23 78 109 74 34 47 19 49 22 4 40 37 106 91 7 104 114 121 105 57 70 36 81 71 64 125 112 50 80 44 144 140 3 33 90 61 139 46 14 2 29 10 98 13 51 12 11 > 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 0.03 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.29 26 -0.15 27 0.14 3 -0.68 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.75 7 -0.56 8 0.11 9 0.31 > 5.8 > 9 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 16 17 18 22 rings 6 15 20 21 23 24 26 rings > 27 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 039678BE00000001 > 52.3954 > 45.69 > 11370993 144 18340486677665278473 11552529 35 17772176763925213487 12107183 9 17914061888858185451 12236239 1 17060615625303752016 12422481 6 16557624102212823598 12623949 98 18341339958517866206 12633257 1 17989489597794183519 12892183 10 18343858935498965208 13583140 156 18341035338114748132 13782708 43 17895184451758687370 14178342 30 16951397716243654581 14950920 106 18131354081325807867 16752209 62 16443337663670729505 17349148 13 16950285117665411169 1813 80 16877661270654385174 18222031 100 16298379176041157576 19377110 9 17203038690479996751 21033648 29 17895175710635323040 23559900 14 18186523172476464220 34934 24 13830131685102597513 392239 28 18259978297196383385 5104073 3 18059868259420573683 59755656 215 17895752873236465307 8863177 126 18337110073330651250 960060 61 11963388548609362744 9658208 31 17099439204122673988 > 524.65 11.81 2.82 2.28 3.17 1.16 -1.75 3.05 5.76 -3.71 0.51 0.75 0 1.64 > 1102.393 > 297 > 2 5 10 $$$$