53383102 -OEChem-04192414283D 63 66 0 1 0 0 0 0 0999 V2000 -0.9091 -1.3103 1.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 1.1199 0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 4.3183 -1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 -1.0104 -0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5861 -2.1564 0.4849 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 -1.1506 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 -0.9406 -0.5377 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2338 0.4637 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 -2.2070 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -1.4880 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -2.7328 1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 -1.7354 2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 0.0839 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 -1.2637 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 -2.2494 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 -0.0494 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 1.1411 -1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 1.0818 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 -3.3427 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3737 -0.2346 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 -3.4209 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 1.1055 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 2.4367 -2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 2.3772 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -4.5035 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 -4.5436 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1045 3.0547 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3229 0.2120 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 2.3026 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 0.9962 1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4235 3.3905 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 2.0839 2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 3.2811 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 4.8900 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -1.5255 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9005 -3.6139 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -3.0648 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -2.2067 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -0.8717 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -2.2439 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7929 -0.8138 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9012 -2.1255 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 0.6699 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 0.6096 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 -3.3862 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9561 -0.6618 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8435 0.6398 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 -3.4610 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 2.9587 -3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 2.7982 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 -5.3772 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -5.4453 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7744 0.6742 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8920 -0.6354 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0343 0.9474 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 2.4000 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5431 0.0703 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 4.3223 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 1.9991 3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8286 4.1280 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4237 4.3295 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 5.0039 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 5.8960 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 2 0 0 0 0 3 27 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 19 2 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 18 24 2 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 20 28 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 53383102 > 1 > 1 131 53 89 107 57 125 27 87 62 52 115 20 137 129 54 63 41 121 44 11 98 138 108 61 80 92 7 10 124 23 118 127 13 83 30 97 14 38 48 120 77 40 6 15 42 58 64 29 60 116 86 78 28 39 85 102 99 51 90 32 66 9 74 45 122 69 65 109 123 36 111 93 3 33 81 95 134 104 46 49 37 132 126 26 21 119 105 8 101 113 117 128 47 103 94 76 2 73 114 22 79 56 133 82 72 5 55 67 84 19 35 70 18 24 100 71 136 75 12 106 4 130 110 88 31 43 17 25 91 50 135 112 59 139 16 96 34 68 > 44 1 -0.57 10 0.57 11 0.3 13 0.63 15 0.18 16 0.36 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.48 40 0.37 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.63 60 0.15 7 0.5 8 -0.14 9 0.12 > 10 > 10 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 5 donor 1 6 acceptor 6 22 29 30 31 32 33 rings 6 4 6 9 13 15 16 rings 6 8 17 18 23 24 27 rings 6 9 15 19 21 25 26 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FBE00000001 > 108.2276 > 50.777 > 10165383 225 18128827524228149240 10305334 12 16681769285664492644 10653451 467 18189038945893100077 10906281 52 17897178020293528835 11227688 84 17337885824031036006 11297750 10 18191314770888565143 11763715 3 15719667672028113780 12293681 160 14231802442351625974 12422481 6 18261393420152809321 12788726 201 17749963261578593121 13383665 225 18043276585443505540 13540713 4 18265328404881206037 13757389 114 17620492628076662724 140371 6 18188506764815660085 14068700 675 17051032496219943447 14294032 229 18125996307408866348 14790565 3 17837498809591492872 14840074 17 17902514019195888044 15064986 96 18269539582414628746 15324884 4 17977983315842187578 15351339 4 16461356146546377768 15420108 30 17617388719272745452 15775530 1 18336826390355297310 15840311 113 18198923444041837481 17913733 40 18202560704834775554 18365409 1 17340692194965670807 18393751 57 18124872619235874530 1979834 28 18265349454510557859 20600515 1 17314234551891567139 21703447 108 18336263427786512803 22121540 332 18340501001022489140 229495 10 18201998811480387887 23559900 14 18262540142161966367 24771293 8 18338519755027834865 25019877 29 17126783298602705886 25223398 141 17462585909561606453 255183 313 17983289615102710386 3380486 145 18264763440983995719 3493558 16 18200330835409382537 350125 39 18340778113019424934 469060 322 17980746452939111030 5047190 48 18266184009384083007 5171179 24 18267592299454938087 552612 73 18339091388687905044 613672 6 18113910394382176171 621550 34 18411985779646367118 6523845 18 18272661177393281684 7399639 24 18411418449016129986 9777508 108 18044378219360105293 9981440 41 18054474055306197432 > 667.15 12.1 6.51 2 10.31 0.07 0.16 -5.44 8.04 -2.95 -3.37 0.29 -0.36 5.96 > 1440.613 > 362.8 > 2 5 10 $$$$