60210727 -OEChem-04232406323D 101104 0 1 0 0 0 0 0999 V2000 -11.2697 -0.7097 1.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1163 0.0062 2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 0.7870 -1.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0940 -0.0464 0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0789 -0.1955 0.5844 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.7685 0.6380 1.7108 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0751 0.7430 1.2187 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9054 -0.5938 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5030 -1.5656 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2566 0.7203 1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4873 0.3327 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3985 -0.7554 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8549 -1.9936 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9611 0.4747 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9091 -0.8864 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0061 1.5663 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8130 2.2118 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7391 0.4299 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9775 0.4340 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7686 0.3687 -1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3441 -1.9645 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 -1.5317 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4266 -2.5987 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6268 -0.3244 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 0.3000 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2633 0.1018 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5431 0.9021 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0697 1.5430 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8689 1.7707 -1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2731 -0.8136 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2934 0.6446 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 -0.6200 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 1.1249 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9594 -1.6123 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 0.8005 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 -1.5096 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 1.2332 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 -2.2448 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 2.1305 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 -0.7987 -1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 0.8718 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -0.6044 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 1.2335 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5616 1.7057 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6059 -0.0111 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6068 0.1174 2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1777 1.1538 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5232 -1.6249 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9981 -0.9611 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2391 -2.8880 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7076 -2.2751 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0337 0.3382 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8617 1.3586 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0870 -0.5922 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8630 -1.2650 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0154 2.5788 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4627 1.6085 3.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9629 1.2668 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3489 2.6667 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1622 2.6918 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7542 2.4582 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6757 1.4776 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2864 1.0435 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4448 0.0764 -2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0098 1.4013 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7577 0.3709 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3234 -2.6613 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9625 -2.4143 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3254 -1.8967 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2597 -0.7111 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0502 -2.4670 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6476 -1.4165 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7469 -3.6109 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2297 -2.5927 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4747 -2.4167 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7383 -1.3677 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4084 -0.3173 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6584 1.7744 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3830 2.2114 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0346 1.8003 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4941 2.6178 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 1.1927 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9912 2.1936 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5308 -1.8299 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1777 0.0007 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 0.3659 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 1.7637 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -2.5995 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 0.1541 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -1.7010 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 -2.3890 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -3.2336 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 2.5080 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 3.0204 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 1.5972 -2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 -0.2868 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 0.2303 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -1.1918 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -0.9273 -2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 0.8288 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 2.3224 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 15 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 24 2 0 0 0 0 18 62 1 0 0 0 0 19 25 2 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 26 1 0 0 0 0 24 76 1 0 0 0 0 25 27 1 0 0 0 0 25 77 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 30 32 1 0 0 0 0 30 84 1 0 0 0 0 31 33 1 0 0 0 0 31 85 1 0 0 0 0 32 34 2 0 0 0 0 32 86 1 0 0 0 0 33 35 2 0 0 0 0 33 87 1 0 0 0 0 34 36 1 0 0 0 0 34 88 1 0 0 0 0 35 37 1 0 0 0 0 35 89 1 0 0 0 0 36 38 1 0 0 0 0 36 40 2 0 0 0 0 37 39 1 0 0 0 0 37 41 2 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 40 42 1 0 0 0 0 40 96 1 0 0 0 0 41 43 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 M END > 60210727 > 2 > 5 3 87 63 54 80 51 89 77 66 52 16 43 84 83 45 39 53 90 13 17 50 33 59 48 88 95 7 21 12 23 74 24 11 60 55 6 1 30 82 58 29 22 68 62 49 20 46 86 70 18 4 28 67 73 44 26 36 61 93 2 19 25 40 92 99 85 96 10 31 41 32 9 72 47 35 42 37 71 78 56 27 98 79 97 8 81 57 15 94 34 64 65 75 38 14 91 76 69 > 47 1 -0.3 10 0.09 11 0.09 16 0.09 17 0.09 18 -0.19 19 -0.19 2 -0.3 24 -0.15 25 -0.15 26 -0.14 27 -0.14 28 0.14 29 0.14 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.14 38 0.14 39 0.14 4 0.09 40 -0.29 41 -0.29 42 0.42 43 0.42 5 0.09 6 -0.04 62 0.15 63 0.15 7 -0.04 76 0.15 77 0.15 8 0.09 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.09 96 0.15 97 0.15 > 14 > 11 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 38 hydrophobe 1 39 hydrophobe 3 8 20 21 hydrophobe 3 9 22 23 hydrophobe 7 1 4 6 8 10 12 14 rings 7 2 5 7 9 11 13 15 rings > 43 > 0 > 4 > 8 > 0 > 0 > 1 > 1 > 0396BE2700000005 > 109.3535 > 55.825 > 12013929 2 17022901268438239453 12559415 90 17275387594510813617 14251920 17 11815896760409009294 14359421 15 17241035515609958074 15061470 23 15410899548377742225 15219723 13 18334574616702286746 15343295 20 17418093231726806880 15538507 75 18408605855217201938 16728433 110 11672060857272493622 20105231 36 15502373435229994944 20501277 279 16877943836621666483 21057603 11 17846777442718091647 21057603 43 18130795495112680118 3430473 40 18408040706726549262 44389302 135 18334858333314029719 54131252 152 17968094249529730715 57303763 39 8070018962331675689 57828716 72 14189575226046032953 > 867.31 85.97 2.05 1.79 2.27 0.47 0.14 7.29 36.76 -3.45 0 1.26 -0.61 -2.76 > 1782.415 > 500.2 > 2 5 10 $$$$