6918774 -OEChem-05052412573D 82 86 0 1 0 0 0 0 0999 V2000 -6.9412 -0.9213 0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3583 -2.8878 -0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 2.9502 -0.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 1.5608 -2.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.9548 0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2306 -0.2740 -0.4058 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7986 -0.0864 -0.6495 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0304 0.4220 0.6934 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4108 0.5028 0.6733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2392 1.6087 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -0.3933 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 1.8350 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 0.5136 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -0.5650 -0.4233 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4687 -0.8985 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4282 -1.4907 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 1.6270 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 0.7724 -0.0795 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2392 2.0498 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 1.3489 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5155 -0.9170 0.4521 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0188 -0.9486 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 0.7728 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9560 -1.5160 -0.8383 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8953 -0.5292 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 -1.7720 0.4374 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4920 0.6109 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -1.8722 0.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6569 1.5789 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 0.8493 2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9552 -0.5542 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 1.7749 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 -3.0942 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8844 -3.0122 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -1.0367 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 -0.2027 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 2.5654 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 0.9852 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 2.2627 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 2.5925 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 -0.8139 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 -0.3576 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -1.9251 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -2.1941 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 -1.9059 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 1.9808 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 2.4834 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 1.7488 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 2.3170 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 2.9920 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 2.2857 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 0.6673 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2770 -1.5859 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 -1.4972 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 0.6291 -2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 0.5212 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 1.8419 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 -1.0258 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -0.0641 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -1.4643 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 -0.8079 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -1.6119 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 1.5244 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8877 0.4664 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 -2.0596 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 2.5629 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7166 1.6937 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 1.3257 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 0.2084 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4782 0.6991 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1935 1.8918 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -0.6248 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 -0.3634 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -3.3389 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -3.9273 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 -3.0538 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2177 -1.8383 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0147 -3.3540 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -2.9536 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 -3.9909 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9790 -2.9736 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 3.6129 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 77 1 0 0 0 0 2 24 1 0 0 0 0 2 78 1 0 0 0 0 3 32 1 0 0 0 0 3 82 1 0 0 0 0 4 32 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 22 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 14 41 1 0 0 0 0 15 22 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 24 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 18 32 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 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 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 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 26 62 1 0 0 0 0 27 31 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 31 1 0 0 0 0 28 34 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 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 M END > 6918774 > 0.8 > 1 > 17 1 -0.68 11 -0.28 14 0.14 15 0.14 18 0.06 2 -0.68 21 0.28 22 -0.29 24 0.28 3 -0.65 32 0.66 4 -0.57 54 0.15 77 0.4 78 0.4 8 0.14 82 0.5 > 3.6 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 13 29 30 hydrophobe 3 3 4 32 anion 6 14 18 26 27 28 31 rings 6 5 6 7 9 10 12 rings 6 5 6 8 11 15 22 rings 6 7 9 13 16 21 24 rings 6 8 11 14 17 18 20 rings > 34 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0069927600000001 > 147.6271 > 66.115 > 10 15 16773789312156983018 10076449 9 17604153619881426126 10595046 47 18411139181394140157 11756154 67 17624989227283004582 12107183 9 17765722325542315699 12107698 1 18041278777364036652 12166972 35 18261111885363580844 12236239 1 18410294704919145464 12403259 415 14129059239866611725 12422481 6 17987802895169413765 12616971 3 18335143085255490885 12633257 1 17846500296829737905 12788726 201 17274834523235719168 13224815 77 18060421313199573717 13533116 47 18260831501534792872 13726171 33 17415861312061656208 13782708 43 17240482481485926170 14341114 176 18271527507120116410 14341114 328 18273219689970006039 14849402 71 18271518819266791288 14856354 85 18130514127894324975 15131766 46 18117289261891652085 15142383 8 18340483353139207432 15183329 4 18202002126931051823 15238133 3 17346043272711079105 15250474 111 18272082820885956023 15788980 27 18113899351277498197 15799311 1 18339372945274399043 1601671 61 17489595557972684421 17349148 13 18260551125679644600 17492 89 18124877863639446834 17844677 252 18187367597438504509 17857418 61 18342454828985024643 1813 80 18260840262693356573 19319366 153 18412258471774024038 19377110 9 18343587347415273954 20028762 73 18410570652801233490 20511986 3 18342727512089638717 21033648 29 16515959354429429276 21223535 225 16806154459492155381 21267235 1 18272371924404780230 22393880 68 17313372388545633453 23522609 53 18198370465969353225 23559900 14 18340756083472430144 23569914 152 16305931558288971055 23569943 247 17387964279482080298 3004659 81 18272095976596967806 3411729 13 16700878579296535024 34797466 226 16370730369627101941 350125 39 18343017770723050968 3633792 109 18114729491911645983 3680242 22 18130796611560648098 392239 28 18341900666883071515 4015057 19 17968663829831164217 4073 2 18336829817644306267 439807 62 18411135866428753347 460360 51 18056771926812170805 46194498 28 17530683225830220596 5104073 3 17917988395167944491 513202 73 18115026295246515461 6086070 43 17417509377286841233 70251023 43 17968091976468216096 7495541 125 18273212019110767496 > 676.23 15.28 2.79 1.71 6.2 0.93 -0.04 5.29 3.09 -2 -0.17 0.35 -0.39 -2.33 > 1437.126 > 372.1 > 2 5 10 $$$$