4706833 -OEChem-05191316583D 58 62 0 1 0 0 0 0 0999 V2000 6.7558 2.2196 1.3219 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 1.9968 -1.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 1.7065 -2.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 0.4233 2.4131 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 -4.2365 -0.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 0.6425 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 0.3018 0.8264 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8634 0.8579 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 0.3967 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 1.4041 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -1.1677 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 1.2884 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 0.8801 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 1.5367 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 1.5015 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 -2.0251 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 2.0269 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -1.6874 2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 1.2780 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 -3.4004 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 1.5652 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -3.0626 2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 2.6150 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -3.9192 1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6610 1.6883 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6199 0.6349 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 2.1544 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 2.6774 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0322 1.4492 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9912 0.3959 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 -3.7150 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6974 0.8030 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -4.8568 -1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 -4.3731 -2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 0.8608 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 -0.5556 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 0.2825 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 1.7129 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 2.4752 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -1.6126 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 -1.0321 3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 1.1648 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 -3.4667 3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 3.0251 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -4.9895 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 2.1904 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0779 0.3119 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 3.1346 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5821 1.7657 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5090 -0.1080 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 -3.2446 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.9775 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7650 0.6165 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -5.6148 -2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -5.3579 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 -3.6458 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 -5.2142 -3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 -3.9005 -3.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 20 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 21 27 2 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 26 30 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 29 32 2 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 33 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 4706833 > 1 > 2 28 15 49 38 26 64 52 53 57 47 23 40 67 46 72 19 37 43 69 61 60 25 18 59 66 36 29 30 50 71 62 73 48 35 10 31 54 42 3 34 1 58 11 16 65 14 56 51 21 7 20 39 8 44 45 70 17 32 33 68 4 55 9 5 12 22 41 27 24 6 63 13 > 44 1 -0.19 10 0.09 11 -0.14 12 0.62 13 0.47 14 0.14 15 0.09 16 -0.15 17 0.08 18 -0.15 19 -0.14 2 -0.16 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 -0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 53 0.15 6 -0.66 7 0.58 8 -0.12 9 0.3 > 7.4 > 10 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 5 acceptor 5 6 7 8 10 12 rings 6 11 16 18 20 22 24 rings 6 15 17 21 23 27 28 rings 6 19 25 26 29 30 32 rings 6 2 8 10 13 15 17 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0047D21100000002 > 87.185 > 50.866 > 10032420 55 17317901144066125255 10169797 241 18115603534888921571 102385 1 17832136130980980373 11093857 5 17604735300028671979 11115154 58 17041460191249700975 11421498 54 18343016650027264033 11607047 141 17772206223759419957 11719270 70 18186794778051241385 12160290 23 17686866790349130018 12539765 74 18412552019766693125 12597179 24 18411142467086391063 12788726 201 17828757688077662163 13540713 5 17171242025649892492 13692114 37 18195239143131853739 14725015 67 18043809784849537014 15064986 96 18409731746866614898 15131766 46 13407941313939008102 16114785 44 17626371677747469766 16994733 274 17132124532875020177 20028762 73 18337952424044150415 20554085 129 18272076219399669289 20775438 99 18412258429009377087 22224240 67 18261385685497477537 249057 3 18334011723010584648 249999 5 18341332189000642127 25019877 29 18410574032538874509 3411729 13 18334288726630285009 4017518 198 18343309193419221294 5080951 261 17758361409497535880 5171179 24 17976827488802764061 54076057 127 18342746187710066595 6669772 16 18341897380937678247 6673363 416 17400075276321247474 > 663.97 14.64 5.73 2.29 22.4 9.86 -0.04 -15 -1.6 -8.86 -2.49 -1.36 1.82 3.91 > 1466.879 > 358.2 > 2 5 10 $$$$