156907997 -OEChem-12282219283D 52 54 0 1 0 0 0 0 0999 V2000 -2.1014 -0.6912 0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 -0.0409 -2.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 0.7909 -2.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3600 1.8842 -0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7456 -0.9425 1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 4.3310 1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 -1.7725 0.1891 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -3.9126 0.5184 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 0.4304 -0.4467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7959 -3.6639 0.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 -1.3794 -0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 -0.3418 -1.3699 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5157 0.8124 -1.4386 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0056 -0.5408 0.0645 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5917 0.6840 -0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9530 0.4562 1.0133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9944 0.2046 2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -1.8449 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -3.0353 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 -3.1834 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -0.9287 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 2.7817 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 1.4023 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 3.2503 0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4887 3.3486 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 4.6019 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 -2.7003 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -1.2637 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.2872 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 1.7812 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 -0.1372 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 1.3325 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 1.0567 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 0.0032 3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 0.9078 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 -0.0538 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 2.6154 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -3.2607 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 2.7626 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 3.5053 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 1.1490 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 1.4095 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 0.6926 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 2.5391 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3977 -1.0870 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 2.3921 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 3.6432 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 5.3674 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 4.9558 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 4.5135 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 -3.0278 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 4.3570 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 45 1 0 0 0 0 6 25 1 0 0 0 0 6 52 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 43 1 0 0 0 0 10 20 1 0 0 0 0 10 27 2 0 0 0 0 11 21 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 156907997 > 1 > 2 13 26 12 22 47 25 30 23 27 11 5 8 1 18 3 39 38 20 34 15 45 33 42 19 4 32 16 37 6 17 21 35 46 40 29 24 44 43 36 7 31 41 14 9 10 28 > 32 1 -0.56 10 -0.57 11 -0.62 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.28 18 -0.15 19 0.04 2 -0.68 20 0.48 21 0.41 23 0.37 25 0.28 27 0.47 3 -0.68 35 0.4 36 0.4 37 0.4 38 0.15 4 -0.68 43 0.4 45 0.4 5 -0.68 51 0.15 52 0.4 6 -0.68 7 0.05 8 -0.57 9 -0.87 > 8.2 > 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 donor 3 10 11 27 cation 3 7 8 19 cation 3 9 11 21 cation 5 7 8 18 19 20 rings 6 1 12 13 14 15 16 rings 6 10 11 18 20 21 27 rings > 27 > 6 > 0 > 0 > 0 > 0 > 1 > -1 > 095A39DD00000002 > 65.8887 > 96.685 > 10165383 225 18046091472839488508 104564 63 17619626878723927254 10721379 63 17196520803195147101 10930396 42 16111732988501992360 11115154 58 17547817817374697229 11578080 2 18114476574114437781 12156800 1 13947880884792208128 12173636 292 17836370715014358232 12236239 1 17486756498960227607 12293681 4 17758400664933885203 12403259 226 18114471050253764451 12633257 1 17831860522507447008 12655364 131 17840548739821999488 12788726 201 17257357549461845961 13134695 92 18196644108332921918 13140716 1 18196094567504730136 133893 2 18129359597245025777 13583140 156 18410301272678151277 13911987 19 18189624839271659870 14142880 1 17620756519161870295 14178342 30 17832708250657241464 14955137 171 18267881496672239622 151778 21 18189911974566684924 15238133 3 17687202897647716053 15274700 34 17245821934063996275 15324884 4 17894623764640575159 15475509 84 17759266006492366825 18219364 16 18260825999006531558 19930381 70 18337118946611323985 20567600 299 18339356345062243565 21041028 32 18050293561567731198 22122407 14 18128274298329197729 23559900 14 18040438755128596717 238 59 18117532137801308671 23845131 108 18193283120309479323 283562 15 17761208818064423778 3493558 16 16908564222091080370 350125 39 18120100734645430202 3524813 1 17677895617311898599 3886686 26 17976507785034361162 4015057 19 18190735346294586247 469060 322 17830163968144903287 474 4 18199731687181069096 495365 180 18261658312524722829 5252454 2 18118982505418244916 56638632 10 18413952797611803144 57124632 79 18341046423457384008 6004065 56 18194935527314058246 7288768 16 17769665526374773129 81228 2 10078540849300698478 9981440 41 17837181020845727544 > 495.53 7.24 5.91 1.73 5.42 2.23 0.41 2.07 -1.66 -7.81 -1.96 1.79 0.89 1.46 > 1038.738 > 277 > 2 5 10 $$$$