162381 -OEChem-10171908113D 51 53 0 1 0 0 0 0 0999 V2000 0.9026 1.3283 0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 2.4771 -0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 2.0532 0.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.8447 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 0.0858 -0.1528 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0067 0.3349 0.4466 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6769 -0.8084 -1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 -2.2003 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -0.3475 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 1.5024 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 -1.0279 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5709 -1.3959 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8813 -1.4742 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 2.4151 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 2.1420 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 1.5218 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 2.4498 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4721 1.4895 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8010 0.9820 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 -0.4756 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 -0.7565 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7143 -1.4613 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7988 -2.0887 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 -2.7937 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 -3.1072 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 0.7511 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 0.1299 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 0.1610 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -1.5566 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 -1.0328 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 -2.8900 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -2.1993 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 -2.6098 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3113 -0.0649 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 -1.0510 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5404 -0.9491 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6904 -2.4834 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1183 -1.1882 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9772 -2.5644 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 -1.0326 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 2.5865 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 3.3239 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 1.1426 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 2.9225 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 1.0953 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 1.6047 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 0.0313 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2906 -1.2247 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2205 -2.3330 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 -3.5869 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6483 -4.1446 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 9 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 162381 > 1.2 > 1 113 99 37 117 66 111 93 84 121 63 13 95 61 33 43 108 19 100 105 21 94 47 102 2 101 4 10 69 123 115 6 31 54 131 73 24 5 90 74 50 36 112 71 98 9 22 64 25 89 17 76 7 34 56 12 38 18 80 124 27 16 88 49 40 82 83 78 46 41 15 125 58 126 39 30 59 81 55 79 3 45 35 106 48 68 60 85 11 103 52 44 62 87 110 130 120 118 104 122 96 109 114 42 75 65 23 97 53 20 57 72 29 8 119 86 14 70 129 127 67 51 116 91 107 77 26 92 32 28 128 > 35 1 -0.43 10 0.72 11 -0.28 12 0.14 13 0.14 14 0.46 15 -0.18 16 -0.15 17 -0.01 18 -0.04 19 0.32 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.1 3 -0.28 34 0.15 4 -0.19 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.06 50 0.15 51 0.15 6 -0.1 7 0.09 8 0.09 9 -0.19 > 7.6 > 6 1 2 acceptor 1 3 acceptor 3 11 12 13 hydrophobe 3 4 7 8 hydrophobe 5 3 15 16 17 18 rings 6 20 21 22 23 24 25 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00027A4D00000001 > 44.8097 > 30.447 > 10074138 170 17487637242656243505 10169797 241 18198075861587945150 10391435 84 18339630192319195232 11135609 99 18409445904182067590 11315621 136 18261393390003706940 117089 54 18191875724189005307 12166972 35 17676209104045407238 12633257 1 15769773598174950221 12643181 29 18335976489937812301 12760667 363 18343016714572338645 13103583 49 17559693896274842809 13782708 43 17967526874752062104 13911882 115 17703513195015434414 14211702 104 18340208497081828190 14251751 18 18411981381752499073 14429380 30 18335139812500856994 14647877 103 12175627299583576378 14950920 106 16702019846416871139 15183329 4 11602538710887977892 15510800 12 18342741827849113919 15728490 51 18411135858038713492 17627616 140 17896310321126343315 17780758 139 18060423504392602257 20028762 73 18411134724009721890 21054139 6 18040714745337137914 21781051 124 17917718960161295590 23424784 1240 18272380736712535358 23428019 142 17603307072303858843 23559900 14 18340757243615688833 2747138 104 18060134311586559512 2748736 6 9511468792342511590 2838139 119 8286200526534637385 4073 2 18201441311977381256 437795 163 18334860567308414246 439807 62 18187367657916141003 44062 13 18260824896118237181 5104073 3 18131355232319560393 54583773 228 18262244421912443052 6431902 208 18410852179163973111 999808 66 18131070416000055206 > 496.88 19.87 3.47 1.27 14.16 0.1 0.05 16.68 -3.64 -4.23 -0.24 0.08 0.38 -0.07 > 1050.888 > 282.8 > 2 5 10 $$$$