10006229 -OEChem-05102422293D 75 78 0 1 0 0 0 0 0999 V2000 -6.0178 -1.0850 -0.3787 S 0 0 2 0 0 0 0 0 0 0 0 0 -5.6158 4.7569 0.0972 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7153 -1.5472 0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2108 0.2775 0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 1.7787 2.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4696 -1.3446 -1.8343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -1.8305 0.3034 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3688 -1.3461 0.1918 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7519 -0.9087 -0.7552 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2457 0.1898 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 0.4729 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 -3.2962 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -1.7748 1.3071 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2284 -1.1735 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -1.6154 1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 -3.6167 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -2.6147 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7469 -1.2505 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 -3.3039 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -0.2581 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 -1.6825 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 -0.5551 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 0.3613 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8962 0.6791 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0247 0.0054 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2846 1.7555 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 0.5091 0.4369 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1025 2.3286 0.8118 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5929 2.0070 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 1.3731 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5761 1.3157 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 2.5050 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0290 2.7602 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4806 2.7027 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 3.4249 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 -1.7223 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -1.1591 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 0.7020 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 0.5755 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 1.1424 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 0.9633 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 -3.4963 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 -4.0156 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 -1.3747 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -2.3526 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -0.6252 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 -1.7048 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -3.6443 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -4.6242 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 -2.7809 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 -2.8960 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 -0.1579 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3696 -1.5937 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 -3.6793 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 -3.7972 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -3.6343 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 0.7262 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4222 -2.7731 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8058 -1.3079 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 -1.5539 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1709 -1.0781 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4341 0.4361 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2820 -2.2952 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5533 -0.0497 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9867 3.4168 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0218 2.5764 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1406 2.3169 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5894 0.8709 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1874 0.7787 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 3.5430 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 2.1407 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 3.3226 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0089 3.2211 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3299 -0.6792 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 2.0274 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 2 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 35 1 0 0 0 0 4 27 1 0 0 0 0 4 74 1 0 0 0 0 5 28 1 0 0 0 0 5 75 1 0 0 0 0 6 63 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 32 2 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 28 29 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 30 33 1 0 0 0 0 30 68 1 0 0 0 0 31 34 2 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 M END > 10006229 > 1 > 1 13 5 10 9 11 7 4 2 12 8 3 6 > 35 1 1.14 14 -0.28 17 0.14 2 -0.19 20 -0.15 21 0.11 22 -0.15 23 -0.14 24 -0.01 25 0.14 26 -0.14 27 0.28 28 0.42 3 -0.65 30 -0.15 31 -0.15 32 -0.3 33 -0.15 34 -0.15 35 0.19 4 -0.68 5 -0.68 57 0.15 6 -0.99 60 0.15 63 0.4 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.4 9 0.14 > 8 > 10 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 7 8 9 10 11 rings 6 23 25 26 27 28 29 rings 6 24 30 31 33 34 35 rings 6 7 9 12 14 16 17 rings > 35 > 6 > 0 > 2 > 0 > 0 > 1 > 1 > 0098AED500000001 > 95.0129 > 50.806 > 10674148 151 17821725071058870704 10835480 77 18411419467039216159 10985338 8 18126837210513619843 11135609 201 18334862680659398579 11456790 92 18411130334753092960 11477941 20 15338844153194220411 11479125 193 17344048921927998688 12857493 111 17694226569425971214 13690498 29 17345742131892082063 13914758 101 18410294718479183114 14556957 393 15985117309476257369 15021287 119 15719397256544724415 15183329 4 17821442486661811820 15289351 153 18409158897240162842 19302320 297 18187655712187280532 19304144 158 18272934933817973999 19304671 126 17912651207430588805 19438510 23 18260269620717323723 21033648 29 18269825554295957272 21424621 283 18335141972990947115 21774942 28 18411702058876384372 21859007 373 18408603669674629380 24771293 8 18408044004918061276 2838139 119 18411419552632717318 3918712 181 18262230020428637413 393628 179 18339070588113941165 4169191 19 18187357718823799863 437795 83 18343017796561777549 50677037 204 18261958453841291533 5104073 3 17894917287248932155 636775 72 18410576214372067768 6691757 9 16515688870257886883 99344 41 18411419488519723460 > 694.27 24.11 4.49 1.37 16.99 1.5 0.22 20 1.19 -5.07 0.41 -0.13 -0.2 1.45 > 1455.523 > 395.7 > 2 5 10 $$$$