46861529 -OEChem-03282407363D 57 60 0 0 0 0 0 0 0999 V2000 0.5198 3.8820 2.5798 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 0.3842 -0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 -0.8710 -1.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 1.0462 -1.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 -1.2466 0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 -0.0991 -0.8326 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4473 -0.2111 -1.5838 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 -1.1523 -1.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6488 -1.6351 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4976 -0.7080 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5700 -2.9846 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0072 -0.9669 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5201 -1.8938 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 0.4752 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 2.5372 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 -0.6675 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 0.9000 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 0.2641 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -0.7844 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 1.1633 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -1.3557 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 0.5919 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 3.1951 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 -0.9647 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5610 -1.6304 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 4.1261 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -1.2204 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 2.9718 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -2.6190 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 -2.2088 2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 4.5785 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 -2.8962 2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5694 -2.8370 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6654 -3.5477 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4279 -3.6187 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0888 -0.0088 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1472 -0.7680 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8358 -1.6027 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3760 -2.4658 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6171 -2.4594 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4774 -0.9494 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 2.8475 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 2.8864 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 -2.1640 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 1.5990 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 1.3975 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 -1.3370 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.1260 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 -2.3350 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7772 1.1837 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 4.4547 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 -0.6832 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 2.3184 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 -3.1575 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 -2.4452 3.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 5.2853 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -3.6584 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 10 2 0 0 0 0 3 18 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 23 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 29 2 0 0 0 0 26 31 2 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 46861529 > 1.2 > 1 36 38 125 134 99 18 96 117 90 29 27 152 107 20 142 123 97 47 48 45 40 14 12 122 80 105 64 42 43 24 129 81 67 61 30 115 57 132 110 145 102 77 130 120 7 26 55 116 147 150 118 60 39 63 13 2 11 106 89 124 25 98 144 28 101 141 94 151 109 137 34 70 143 84 86 74 10 104 146 79 133 19 121 111 138 59 113 100 51 44 73 140 75 8 3 136 46 135 95 53 33 92 83 32 50 66 52 54 108 78 82 41 103 88 87 139 49 6 71 56 15 119 23 76 9 114 126 112 131 4 21 68 22 62 85 69 31 58 17 91 128 148 65 35 127 5 149 16 93 37 72 > 41 1 -0.08 10 0.57 14 0.12 15 0.48 16 0.12 17 0.32 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.18 24 -0.15 25 0.23 26 -0.15 27 -0.15 28 -0.11 29 -0.15 3 -0.57 30 -0.15 31 -0.11 32 -0.15 4 -0.48 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.31 7 -0.42 8 -0.23 9 0.06 > 9 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 4 9 11 12 13 hydrophobe 5 1 23 26 28 31 rings 5 6 7 8 24 25 rings 6 14 16 19 20 21 22 rings 6 24 25 27 29 30 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CB0CD900000001 > 98.0454 > 40.701 > 10049733 135 18200012019527675136 10622 236 17461419366058326690 11136131 41 17911515716878137913 11411753 29 17702946921538164314 11456790 92 18339658784929302769 11646440 116 18343589537848666199 117089 54 18121223070031111086 12166972 35 18113903770851535317 12422481 6 16917345918340629665 12516196 113 18412544323084610166 12539745 222 17702674220963653650 12788726 201 18339929212601131368 13150687 139 8502377767383891016 13383668 262 15358258337607027043 13533116 47 17967250914244626678 13631057 29 18334298631099195700 13782708 43 18260546775405418215 14068700 675 18261670381583095890 14955137 171 18412821400252290491 15021287 119 17917992819806945197 15347590 135 18339349852073954248 15420108 30 17057229262408042820 15927050 60 17834960046133605862 19301679 30 18270123387811757054 19309040 13 13397477253177317450 19315092 285 17532075130304961586 21033648 29 16558750070897139243 21344244 78 17418380224755409033 21639891 77 18340761529940361097 21703447 108 17692526028453730447 21792965 20 18119778449179272979 21987483 16 17693942200464755171 23522609 53 17970941927613857773 23559900 14 17531529910119007831 25269216 80 18127710245006803846 27425 322 11959724975734335724 3411729 13 17985825067563331968 345986 75 18335692806967941338 397830 11 14907892847242246831 4112364 45 14764055835317333993 439807 62 17748826298105170575 46194498 28 15574716940935847558 6086070 43 18412816998522637845 6697151 62 18270943740214871693 9981440 41 16624869052578943852 > 625.75 17.33 4.96 1.98 19.99 6.52 -0.82 -22.77 -2.08 -1.15 -3.64 -1.96 0.47 -1.11 > 1335.491 > 350.3 > 2 5 10 $$$$