5281304 -OEChem-03282421553D 75 79 0 1 0 0 0 0 0999 V2000 -0.4236 2.9860 1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -1.7129 1.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 3.0385 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 1.7736 -2.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 -0.1086 0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 2.7353 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 3.6248 1.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -2.5508 0.7811 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8034 -2.3354 -0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9977 -0.6563 -2.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -1.7193 -1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 0.6966 1.1054 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8544 0.6760 -0.2744 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4215 0.8681 0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3540 0.1570 -0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4408 2.2906 0.3586 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2783 -0.5943 1.8981 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6183 1.9723 -1.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3374 -1.2334 0.5421 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3078 2.0004 1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 2.4663 -1.0465 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7308 -1.0762 1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 -0.2801 0.1340 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8932 -0.0797 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3247 1.1340 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 -1.9633 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 2.9681 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 -1.5984 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -0.8017 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5659 -1.7390 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9267 -3.0070 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 -1.0681 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 3.3291 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4858 -1.1935 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 -1.5904 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9114 -1.6593 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 -1.9721 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4661 -3.0841 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9727 -0.6924 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -0.1068 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 0.8845 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 -0.4720 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 1.7394 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -1.8949 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 1.9033 2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 2.4010 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 3.5292 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3327 -0.4022 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 -2.0448 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 -0.3534 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -0.6799 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 0.8782 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0119 1.3795 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4555 2.0668 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3320 0.7173 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 3.7656 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 2.2533 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1048 -2.5295 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0561 -3.6670 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 -3.6649 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0270 -2.7906 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3259 3.0721 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 4.4179 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 2.9299 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -0.9066 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6985 -1.3482 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 -3.0605 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -1.5418 -2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -1.6132 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 -3.7758 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3328 -3.1205 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7877 -3.4524 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5649 0.3177 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3785 -1.0122 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8138 -0.6317 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 18 1 0 0 0 0 3 56 1 0 0 0 0 4 21 1 0 0 0 0 4 57 1 0 0 0 0 5 23 1 0 0 0 0 5 32 1 0 0 0 0 6 27 1 0 0 0 0 6 33 1 0 0 0 0 7 27 2 0 0 0 0 8 28 2 0 0 0 0 9 30 1 0 0 0 0 9 61 1 0 0 0 0 10 29 2 0 0 0 0 11 32 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 21 1 0 0 0 0 16 27 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 29 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 29 30 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 5281304 > 1 > 1 5 9 6 3 4 8 2 7 > 35 1 -0.56 10 -0.57 11 -0.57 16 0.34 17 0.28 18 0.28 19 0.14 2 -0.43 20 0.28 21 0.28 23 0.34 24 0.06 26 -0.28 27 0.66 28 0.66 29 0.49 3 -0.68 30 0.09 31 0.14 32 0.71 33 0.28 34 -0.14 35 -0.28 36 0.14 37 0.14 4 -0.68 5 -0.43 56 0.4 57 0.4 6 -0.43 61 0.45 65 0.15 7 -0.57 8 -0.57 9 -0.53 > 7.6 > 16 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 donor 3 36 38 39 hydrophobe 6 12 13 15 17 19 22 rings 6 15 19 24 26 29 30 rings 6 2 12 14 17 23 28 rings 8 1 12 13 14 16 18 20 21 rings > 39 > 10 > 0 > 1 > 0 > 0 > 1 > 17 > 0050961800000001 > 153.8666 > 81.38 > 10369192 42 10519979374969594010 11007060 377 9799108713607551482 11115154 58 18058432259123746053 11135926 11 18041842796569571211 11963148 33 17979353393429936086 1200032 147 14780097542874428343 12166972 35 17968105205310385854 12857493 111 18408317800604522620 13782708 43 18041285468633200066 13811026 1 18408316714430418544 14068700 675 18342457023892628488 14790565 3 17185033860942333656 15082195 135 17459763694920391612 15183329 4 15864073152981419658 15324884 4 17824544303853858585 15461852 350 18338520734571113438 15975801 100 14057539233916307863 17686467 74 18412541004124572826 19958102 18 17749956536266968986 20609170 92 18041561455575474316 20691752 17 17313097571264564833 20721686 56 18335987545537183768 20775438 99 17980742050656161751 21033650 10 16588013598920107741 21057603 130 17560795571928560151 21344244 246 18195525015643333614 22182313 1 17969788681881570073 22393880 68 17968366940438328563 23559900 14 18114743836179046612 249057 3 18342458089556512889 2838139 119 14562532864190769774 4280585 95 18335136475390538566 484989 97 18115313400683011706 4938544 92 15984830277133800627 5171179 24 18341603832950589496 56638632 10 7997675498616109623 57527585 103 17172409487564739098 6669772 16 17983011447388253352 70251023 43 18342458140605256787 > 738.04 15.73 4.19 1.85 17.98 2.55 -0.31 -16.98 -5.22 1.93 0.59 -1.66 -0.08 0.61 > 1600.565 > 396.7 > 2 5 10 $$$$