70461168 -OEChem-05142410453D 51 53 0 1 0 0 0 0 0999 V2000 -1.0028 0.1249 2.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1355 -1.2339 -2.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 -0.1980 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 2.6090 0.9162 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8303 -1.4257 -1.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -0.2833 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 0.2698 0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8419 -0.5704 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 -1.0360 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 1.7341 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 0.0654 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 -1.2450 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 2.0967 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 -2.4924 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 -0.1908 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -0.4385 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 3.4440 -1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 3.9100 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 -2.6857 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3688 -0.3841 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 4.3744 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 -0.6934 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7535 -0.4210 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6452 -1.6315 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5593 -0.9308 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0968 -0.6587 1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9997 -0.9134 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5015 -1.1959 -1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2719 -1.2233 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 0.4074 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -0.3306 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 -1.3309 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 0.3358 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 -1.9675 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -0.3038 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 -0.2177 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 1.3657 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 -3.3207 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9887 0.7862 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 3.7686 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 4.5949 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9624 -3.6567 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0678 0.4368 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -0.7044 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 5.4298 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 -0.2295 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5595 -1.7819 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 -0.6449 3.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0258 -1.0891 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2118 -1.4180 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5062 -1.6199 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 28 2 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 3 36 1 0 0 0 0 4 10 1 0 0 0 0 4 18 2 0 0 0 0 5 28 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 70461168 > 1.4 > 1 72 39 80 63 77 3 49 60 7 68 54 70 51 59 78 74 56 10 76 66 52 57 79 43 22 46 61 11 82 65 75 27 8 58 73 81 84 19 15 62 34 40 24 64 55 47 67 53 45 6 30 25 36 2 32 16 31 69 9 37 38 14 48 17 26 29 20 18 4 41 28 71 13 42 35 83 50 12 5 23 44 21 33 > 42 1 -0.57 10 0.17 11 0.57 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 0.16 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.54 3 -0.55 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.8 50 0.37 51 0.37 7 0.2 9 0.14 > 9 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 4 6 7 8 9 hydrophobe 6 12 14 15 19 20 24 rings 6 16 22 23 25 26 27 rings 6 4 10 13 17 18 21 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 043326F000000001 > 80.1385 > 45.671 > 10 15 13758348994604657418 10299344 5 17561368366184283418 11331351 85 18129957666956597201 11386260 185 18042389392094157877 11497681 19 18130514020757993574 11607047 74 17769640233955737361 12166972 35 18201714089808854721 12516196 113 18334861614953575498 12788726 201 17968657104223271226 13540713 4 17533506887538292019 13673619 4 18130508540395035034 13726171 33 13552012353888494159 13782708 43 17988082159098355574 13911987 19 17821734909911489786 14068700 675 17989207044617210105 14347332 77 18191586346904434490 14556957 393 17896341146375054516 14840074 17 18343866598021457750 15021287 119 18339655486056886993 15183329 4 15791735191656451790 15198563 99 18115311060200259684 15320294 125 17131826595493983207 15849732 13 18273210915251626383 16994733 274 13551188887897229198 1813 80 18342188742970970644 18222031 100 18410004438502940002 18365409 1 17972880250697469845 21049683 271 17895206540158110348 21120745 212 18191311481392113232 21304303 172 18271250417437390913 21365058 113 18186524323522847213 21424621 283 11241972572957241486 21583282 1 18267872868757994148 21781051 124 13829857963159210148 21792961 116 17458343001142688898 23522609 53 17416714464591914880 23559900 14 17095517448758373573 23576562 1 18041839653233460751 249057 3 18334573581852272243 283562 15 18042692702504830640 397638 26 11527943452676963630 437815 12 18334294262331582541 497634 4 17916312645812429920 5219985 9 18410856538576539896 54076057 255 14345785046649355615 58260988 521 13470692559533300960 5969126 39 18337393734429481892 6698420 124 8430310252045069862 6823239 73 16370999759003893021 > 549.55 20.88 3.8 1.82 3.31 6.35 -0.22 -23 -8.18 3.63 -1.29 -2.72 -0.17 -0.21 > 1173.627 > 301.6 > 2 5 10 $$$$