69625719 -OEChem-04252406033D 63 63 0 0 0 0 0 0 0999 V2000 -2.7136 -0.7539 2.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.2170 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 2.4760 1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 -0.6796 0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 1.3389 1.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 -1.9620 -1.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 2.6559 -1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -0.4555 -1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 -1.0313 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -0.3636 -2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5434 -0.4287 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 -0.4428 -2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7565 -1.0978 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8743 1.0208 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 0.5651 -2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 -0.5838 2.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 0.1379 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 2.0202 -2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 0.2824 -2.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 -1.1783 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.1794 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 -0.4115 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -1.4531 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 0.9047 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 0.4278 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -0.0688 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 0.2896 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -2.5317 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 3.1392 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1522 -0.6720 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -3.6812 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 4.5514 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6205 -0.9766 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2712 -0.9610 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9510 -2.1040 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 0.6622 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2310 -0.8856 -2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 -1.4564 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 -2.1467 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 1.6704 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9321 1.2777 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8612 1.2621 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4596 -1.2000 3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3691 0.4478 2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 2.2180 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 2.4275 -3.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 2.5803 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -0.7816 -2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 0.8261 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 0.6009 -3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 -2.4788 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 1.7157 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 1.1190 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 -0.7662 2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -4.5566 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 -3.9265 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -3.4016 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 4.5516 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 5.0561 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 5.0869 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7996 -1.9726 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9727 -0.9570 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -0.2200 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 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 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 69625719 > 1.2 > 2 96 114 36 102 67 42 21 112 57 27 76 18 60 93 109 38 91 74 115 116 94 101 22 83 71 78 20 77 104 65 89 84 39 80 26 82 113 63 106 108 58 52 81 103 73 40 107 97 111 17 88 66 25 56 99 44 79 64 92 19 34 85 72 10 98 30 47 70 90 110 37 35 13 105 55 51 6 48 69 100 87 29 59 86 11 1 50 95 16 75 7 5 12 49 54 33 43 61 3 46 68 8 9 4 45 41 24 32 28 14 31 15 62 53 23 > 39 1 -0.43 10 0.14 11 -0.28 12 -0.29 13 -0.29 14 0.14 15 -0.28 16 0.42 17 0.03 18 0.14 19 0.14 2 -0.23 20 0.08 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.18 26 -0.14 27 0.71 28 0.66 29 0.66 3 -0.23 30 0.66 31 0.06 32 0.06 33 0.06 38 0.15 39 0.15 4 -0.23 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.57 8 -0.57 9 0.14 > 14 > 8 1 14 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 15 18 19 hydrophobe 4 9 10 11 12 hydrophobe 6 17 20 21 22 23 24 rings > 33 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 0426677700000002 > 82.1056 > 40.617 > 11227688 84 18124881162147586270 14289585 56 18411695448394513973 14347329 18 16298379154419011441 15297060 5 14692577590035907599 15320294 125 16845850187892693349 15406563 5 17989211409037556401 15419008 47 17676494964511228953 15849732 13 18343312470209793978 15876981 60 15792309205899802035 18681886 176 18343023311067210066 20028762 73 17418098706676284750 208703 8 16917054603968266743 21709351 56 18341618109548053345 21792961 116 17967532329888256866 21987440 362 15407274333449064441 22121540 332 17531514490917793372 23559900 14 18334863865110257433 23576562 1 18191879026775171598 3052486 1 15984822683526002045 563151 248 16558763294764379206 6823239 73 17022897999272210877 > 632.17 15.31 3.35 2.77 3.99 2.49 -0.7 -3.57 -4.62 2.31 -0.58 -4.07 0.15 1.35 > 1289.245 > 361.8 > 2 5 10 $$$$