101026859 -OEChem-12061804023D 81 86 0 1 0 0 0 0 0999 V2000 -2.7027 -3.4952 -0.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -2.2155 -1.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 0.0628 -1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 -1.1181 -0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 1.1997 -1.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -3.0116 -2.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 2.5618 1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -0.3763 1.1582 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4396 -1.3951 0.2253 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2617 -0.2991 0.6820 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5060 -1.6843 0.5372 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9287 -1.6810 0.3152 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8163 -2.7631 0.1667 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3706 -2.6774 -0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5879 0.9671 0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6786 -0.3601 0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5511 0.8020 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 0.7834 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 -2.7788 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -1.4413 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 -0.0691 0.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8897 -0.7716 2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 0.6495 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -2.3559 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 -2.3051 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 1.7499 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1062 -0.3589 0.1795 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5722 -2.4235 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 0.7911 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 3.2371 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 -2.2189 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 0.8609 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 3.8727 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1439 3.8902 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5048 1.6353 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 1.4657 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 5.3917 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 3.2208 -2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 2.6579 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 -0.9843 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 0.0500 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -3.2808 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 -3.6879 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 1.5888 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7508 -0.4979 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 0.9054 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 1.7573 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 0.5999 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 1.7231 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 -2.3687 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7882 -3.4984 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 -0.3859 3.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -0.3714 3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -1.8509 2.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 1.6537 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 0.1129 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 -2.8016 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -1.6592 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -3.1791 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 -1.6072 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -3.1919 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4887 -2.6244 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 -0.9900 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -1.2506 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -3.4169 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 1.8182 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 0.3839 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 0.8636 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 0.7703 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 4.9575 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 3.5008 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 3.6957 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 1.4749 -1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 1.2526 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 5.8301 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 5.8736 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 5.6596 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0551 3.1596 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0368 3.8095 -2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 2.2255 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7744 3.4902 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 64 1 0 0 0 0 3 16 1 0 0 0 0 3 69 1 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 26 2 0 0 0 0 6 31 2 0 0 0 0 7 36 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 41 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 28 2 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 21 29 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 31 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 M END > 101026859 > 0.8 > 1 2 > 34 1 -0.56 11 0.14 13 0.28 14 0.28 15 0.06 16 0.28 19 0.28 2 -0.68 20 -0.28 21 0.14 26 0.49 27 0.46 28 -0.14 3 -0.68 30 -0.12 31 0.71 32 -0.18 33 0.14 34 -0.28 35 -0.15 36 -0.01 37 0.14 38 0.14 39 -0.01 4 -0.43 5 -0.57 6 -0.57 64 0.4 65 0.15 69 0.4 7 -0.28 73 0.15 74 0.15 81 0.15 > 5 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 34 37 38 hydrophobe 5 1 9 12 13 19 rings 5 7 32 35 36 39 rings 6 10 11 17 20 21 23 rings 6 4 20 21 27 28 31 rings 6 8 9 10 11 13 14 rings 6 8 9 12 15 16 18 rings > 39 > 11 > 0 > 0 > 0 > 0 > 1 > 5 > 06058C2B00000001 > 174.9075 > 81.4 > 10670039 82 18264788691407932996 10675989 125 17400629438391155317 11578080 2 18340210700347076144 12788726 201 18188480388788466912 13944108 23 16170595777102801132 14068700 686 18412268354319114166 14790565 3 17840886087532632081 14910302 57 18343025475667487886 14955137 171 18191607413766286539 15219462 58 17750250143877360875 15484559 13 17330546550008221783 15961568 22 18336830913462463572 19611394 137 17683816779854877826 20775438 99 17983829239067622748 21033648 144 18343586234960968967 21033650 10 18114759161223407722 21716022 299 15615782858387867399 22393880 68 18264774251073430734 23559900 14 17916591926008792818 3380486 145 18265911322469902419 376196 1 17900819345238976337 46194498 28 18130515123820712454 469060 322 18051989296034061946 497634 4 17702961317007660680 508706 21 18337677395349354671 5252454 2 17535475820252253724 6036956 94 18114468980043144533 6086070 43 18122906422237394010 9981440 41 18040151803604191745 > 761.52 11.97 5.45 1.83 14.18 4.96 0.17 5.35 -1.1 -4.75 -1.94 -0.07 -0.29 3.05 > 1663.443 > 402.2 > 2 5 10 $$$$