70553819 -OEChem-04232404523D 58 61 0 1 0 0 0 0 0999 V2000 1.2091 -0.1851 1.4449 S 0 0 2 0 0 0 0 0 0 0 0 0 1.6144 0.5503 0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -2.3718 -2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 -0.3404 0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9349 -2.2901 1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -2.2222 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 -1.8818 0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -1.7352 -1.1387 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -1.9546 0.8823 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6621 0.0582 1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -0.7313 0.4919 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4000 -2.5053 -0.4490 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0327 -2.3096 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 -0.4650 3.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 1.5539 1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 -1.2339 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 -1.6561 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -0.7862 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 -0.6988 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 0.3965 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8268 0.3769 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 1.6075 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4561 0.2802 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 1.4479 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2158 0.3057 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0754 2.7024 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0134 1.3751 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3231 2.5863 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0472 2.4477 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0206 1.3053 -2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 3.9973 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4364 2.3763 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -2.6701 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -0.1423 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 -3.5681 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 0.0510 3.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 -1.5361 3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 -0.3009 3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 2.1219 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 1.7379 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 1.9699 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -1.2241 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 -0.4357 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -1.4231 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 -0.8182 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -1.6574 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 1.7021 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0031 -0.6584 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9437 1.5156 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8966 -0.5225 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9847 1.2845 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7689 3.4322 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3703 3.2820 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3231 1.2503 -3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 4.5800 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 3.8303 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 4.5906 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0628 3.1548 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 42 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 70553819 > 1.4 > 1 52 27 53 3 32 49 17 7 33 36 12 56 10 18 39 44 37 51 38 25 13 11 60 58 21 14 26 31 54 35 34 57 23 42 45 8 50 5 4 43 19 41 40 22 59 16 15 30 6 48 47 46 28 2 55 9 20 29 24 > 40 1 0.13 10 0.19 11 0.36 12 0.28 13 0.58 16 0.66 17 0.57 18 0.2 19 0.42 2 -0.5 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.14 32 -0.15 4 -0.43 42 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 6 -0.57 7 -0.59 8 -0.65 9 0.4 > 8.6 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 10 14 15 hydrophobe 4 7 9 12 13 rings 6 20 22 23 26 27 28 rings 6 21 24 25 29 30 32 rings 7 1 7 9 10 11 12 13 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 043490DB00000001 > 77.6323 > 54.363 > 10673678 19 18342460335170086527 10675989 125 18263646156428127563 10692045 39 14634866427246673600 10811444 77 18410294748069804812 10816530 90 18337101281437683649 10835480 77 18409730664038470251 10906281 52 17917163689066073675 12539747 72 17894911871279055659 12778500 126 17531238458017606648 12838862 33 18131061667879823008 13617811 41 18060414742116318192 13690498 29 17559383868308836279 13911987 19 17632580448543878431 14117953 113 18343589538893320924 14556957 393 17131845235172272417 14767858 380 17346882247327783351 14904525 67 18118683215630210797 14931854 50 17703241693237952448 15082195 135 18129383704648259401 15183329 4 18412263921955426545 15350500 55 18336265756165007436 15475509 35 9007051362032372118 16989378 47 14836117784642367029 16992727 255 17846212280554584189 16994733 274 18261387866707373833 17492 54 17632579361542625430 17686467 74 18114187467581813187 18335252 114 18340769252575610238 20105231 36 11746932071817803512 20511986 3 17988076829111980374 20715895 44 18412266168655540020 21033648 29 17386016077931481730 21424621 283 17676490523503982587 21814621 53 17822302257568492259 22121540 332 18116133511655673101 23569914 2 17535987274054848533 2838139 119 18334855056374938621 3633792 109 18202289065755015982 3680242 22 12035735318305469911 4098825 35 18412830201156946067 4169191 19 18412550903180437529 4573279 73 18059020475636865641 465052 167 8142082061662868498 6328613 192 18343018870435022045 > 623.09 20.38 3.6 1.88 15.14 1.5 -0.48 19.66 7.76 -2.71 0.55 1.53 -0.38 1.81 > 1318.361 > 349.8 > 2 5 10 $$$$