10096170 -OEChem-04172420403D 62 65 0 1 0 0 0 0 0999 V2000 -4.3210 2.3342 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 0.8185 0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 -1.2890 -1.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 1.4183 0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -0.8436 -2.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 -2.2654 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -3.9716 0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4082 0.5755 2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 0.1394 -0.4955 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8344 -0.5285 -0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7279 0.4679 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 0.0917 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3303 1.3833 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0448 1.8402 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 0.3283 -0.2201 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3871 1.0751 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5786 0.3467 -1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 0.4598 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3381 -0.7989 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 2.8104 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -0.6883 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.4798 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -1.3209 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 -1.5673 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 2.4286 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 0.3122 -2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 1.5268 -2.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 -1.9848 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 -2.8694 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2010 -1.0933 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 4.2672 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 -3.0741 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5785 -1.3433 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2389 1.4940 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 0.4597 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -1.2093 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2967 1.8689 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2739 1.1726 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -0.5916 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 1.4302 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 0.4955 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 3.1768 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 -0.6721 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4385 1.2149 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 0.2147 -3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 -0.5584 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 2.4849 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 1.4643 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 1.5312 -3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3364 -2.1904 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6053 -1.5489 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0161 -1.7834 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6489 -0.1703 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 4.8914 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 4.5558 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 4.4990 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 -4.0777 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4128 -2.0208 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9604 -1.1304 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -0.8378 -2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -4.7716 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5476 2.5316 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 43 1 0 0 0 0 4 15 1 0 0 0 0 4 34 1 0 0 0 0 5 17 1 0 0 0 0 5 60 1 0 0 0 0 6 23 2 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 30 1 0 0 0 0 19 33 2 0 0 0 0 20 25 2 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 32 2 0 0 0 0 28 50 1 0 0 0 0 29 32 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 62 1 0 0 0 0 M END > 10096170 > 1 > 1 9 17 5 16 2 18 15 8 12 13 3 10 14 19 4 11 7 6 > 41 1 -0.36 10 0.42 11 -0.14 12 0.09 13 0.28 14 0.08 15 0.28 16 0.08 17 0.28 18 0.14 19 -0.28 2 -0.17 20 -0.14 21 -0.14 22 0.08 23 0.4 24 0.09 25 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.14 31 0.14 32 -0.15 33 -0.3 34 0.66 4 -0.43 42 0.15 43 0.4 5 -0.68 50 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.4 61 0.45 62 0.06 7 -0.53 8 -0.57 9 0.14 > 6.8 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 3 17 26 27 hydrophobe 6 1 9 10 11 13 14 rings 6 11 12 14 16 20 25 rings 6 2 12 16 22 23 24 rings 6 21 22 24 28 29 32 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 5 > 009A0E2A00000001 > 122.2315 > 71.138 > 10050765 1 18123463886847178459 10670039 82 18335151851769143148 11136131 41 18189605064804671770 12422481 6 17241034415322785444 12788726 201 18340773654611022769 13540713 5 18120094983272394339 13617811 41 18335415798773724613 13782708 43 16056874741688488559 13911987 19 18260555545570329071 14394314 77 18413109434003362761 14415361 349 17345739920147357887 14767858 380 18335704961841518079 14787075 74 18260831480112937995 14790565 3 18410859832700469849 14840074 17 18060134349982717911 15001296 14 17969789763770886140 15324884 4 17627810922285937126 15537594 2 18272366486686072439 15927050 60 17619351352203159341 173720 79 17967527991475214322 17492 89 18123464986818586435 18608769 82 18339078315229832803 19319366 153 18261384559720667379 19611394 137 18041850643716921235 21049683 271 18188216519900982861 21344244 181 17703804621368781246 21641784 216 18260836964480694581 22122407 14 15502670316196459772 22149856 69 18338531755050337979 22393880 68 18198349455373663860 23559900 14 17836638626384452931 23569917 315 18260268534270842570 24771293 8 18272368723673275169 24771750 20 17755874352565506221 34797466 226 17489870470540079560 4093350 32 16630529552812364792 4098825 35 16128386960272722210 4258327 124 16371874987091487774 46194498 28 17632864118512660580 469060 322 18337685156445417129 474 4 17749682800651650298 5104073 3 18265612091982073307 513532 50 18272094851764111398 550186 72 18336264557605770917 57527295 17 17415591756420447326 5912855 24 18127984005567999409 59755656 215 18410289233505168219 6058803 2 17975976466929187001 6371009 1 18260827120341805220 6669772 16 18051976110658900149 67856867 119 18191019002492516298 9981440 41 18334012778865515554 > 652.75 16.26 3.65 1.56 3.87 0.24 0.93 1.67 2.97 1.45 -0.8 -2.83 0.2 -0.77 > 1429.657 > 350.6 > 2 5 10 $$$$