1744 -OEChem-04192415153D 62 63 0 0 0 0 0 0 0999 V2000 5.1945 -2.0694 -0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6673 1.3293 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3716 -0.2106 0.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4168 1.3034 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8718 0.8738 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9285 -0.1321 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4604 0.0884 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1572 -1.3880 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8180 -1.1317 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9305 2.3052 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4898 2.0372 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1431 0.3451 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9703 -2.3818 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 -0.1606 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 0.0484 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 0.9036 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -0.4835 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -0.3383 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -0.9220 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -0.8038 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 -1.3798 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 0.0296 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 -1.2514 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 0.1821 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 1.2553 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5387 -0.5149 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5330 1.6429 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8706 -0.1275 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 0.9515 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3423 0.4250 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4807 1.7493 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9705 -0.3935 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5172 0.3010 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0122 -1.9839 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7666 -1.9932 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8263 1.8325 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6293 3.1431 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 2.7295 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5642 2.5743 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2895 2.7879 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6955 1.3385 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 0.9431 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6081 -3.2571 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4525 -2.5372 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2513 -2.3902 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0474 -0.7313 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 0.4621 -2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 1.9072 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 1.0550 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 -1.1031 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 0.2713 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 -1.5339 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -1.9850 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 1.0629 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -0.3961 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 0.0969 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8262 0.3496 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5592 1.8006 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2280 -1.3553 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9080 2.4851 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5170 -0.6686 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8396 2.0911 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 29 1 0 0 0 0 2 62 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 57 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 3 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 3 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 3 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 3 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 M END > 1744 > 1 > 1 7 5 8 14 6 11 18 16 9 3 13 12 15 2 4 19 10 17 > 37 1 -0.57 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.14 21 -0.14 22 0.14 23 0.62 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.55 4 0.14 42 0.15 46 0.15 50 0.15 51 0.15 52 0.15 53 0.15 57 0.37 58 0.15 59 0.15 60 0.15 61 0.15 62 0.45 7 -0.14 8 0.14 9 -0.28 > 7.8 > 8 1 1 acceptor 1 16 hydrophobe 1 2 donor 1 22 hydrophobe 1 3 donor 3 4 10 11 hydrophobe 6 24 25 26 27 28 29 rings 6 4 5 6 7 8 9 rings > 29 > 0 > 0 > 0 > 4 > 0 > 1 > 4 > 000006D000000001 > 87.4333 > 40.596 > 10 15 18334009493389463690 10029044 110 16056301952350127458 10625338 86 17417815011375451473 106641 1 17312820490118031950 11135926 11 14418130704439179921 11181472 205 16916515735221013362 11211813 163 9799683797629677997 11315181 36 18201717333252870313 11408170 108 13768192871665307872 11638347 137 16443338751178423938 11966995 178 18334863832164327516 12013929 94 18131067195239502023 12089408 11 16486969592407342862 14118638 360 15697730211477406914 14150022 121 18261108526710159957 14251764 18 15574713586877007734 14251764 46 14692572121892978766 14428016 248 18408045126289503956 14617042 71 18200310044000456592 14937079 2 18335419114842002660 15183329 4 13902187076102104967 15247644 1 13262399964408407945 15510794 2 18412548695377635566 15530121 191 18342450452809976600 15690457 1 12179843901391388224 15706992 2 18409735084551731188 17093844 174 18259703377362372513 1754908 1 17748825211161537872 1754911 235 17489585671469756428 19315958 150 18202287983002089854 2026 5 8574446335259023376 20505436 4 18131342012705817406 21095123 145 17131829907109076543 21130935 74 17969217845920521579 21362267 313 16878494619354581448 21792961 116 16702026335880430866 22224240 67 17749105600229271898 232437 2 17385442112378573618 24771293 8 18113335305954429422 249057 3 14261344778286747082 28498 318 9511464424967283618 3092352 35 16845572019603333918 335507 130 18260269681052710831 3711267 37 17632301207013712776 44280117 145 18340206418592340415 45270241 37 18130793361452112262 4625314 4 18060419149132382966 5758199 1 18260265239692620874 59682541 35 18040154032829328610 6081469 158 8790884081698341466 6201320 215 13551735303081571767 6201320 82 14476138679279736139 636775 72 18271807857813142545 67123 10 18343019995352592999 9663363 56 17167579394041290727 9953998 17 18335702758845366431 9962374 69 16081374106400935647 > 580.09 40.55 1.92 1.23 36.93 0.07 -0.15 13.36 10.31 -1.96 0.2 -0.79 0.37 2.29 > 1200.296 > 332.1 > 2 5 10 $$$$