5358846 -OEChem-09272321073D 55 58 0 0 0 0 0 0 0999 V2000 -4.0099 0.3088 0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -1.4162 0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 3.0919 -0.7984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 2.0232 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 -0.9738 -2.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9946 -0.0861 0.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9512 1.3515 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 0.5464 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -0.5050 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 1.7541 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 -0.3490 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 0.8533 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3555 2.6445 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 1.9076 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 2.8395 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 -1.7982 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7555 1.6295 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8754 0.7683 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 0.9947 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 -0.1796 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -2.7788 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -1.2657 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 -0.1570 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8461 -3.3115 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5252 -0.5794 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 0.2873 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 -4.2884 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1035 -2.9497 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 -0.5576 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9512 0.3090 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6327 -0.1134 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0340 3.4515 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 3.7834 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -2.2794 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 -1.6043 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5533 2.3612 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2086 0.7078 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1041 2.0072 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6674 1.4694 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 0.5035 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 -0.1569 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -3.0894 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 -2.1749 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 3.1135 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 -0.9269 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 0.6209 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 -5.2208 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 -3.8699 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 -4.5333 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4538 -3.8148 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 -2.1079 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8896 -2.6834 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5008 0.6566 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4809 -1.2356 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3110 -0.0607 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 44 1 0 0 0 0 4 19 2 0 0 0 0 5 29 1 0 0 0 0 5 54 1 0 0 0 0 6 31 1 0 0 0 0 6 55 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 30 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 5358846 > 0.8 > 1 16 9 11 14 5 12 15 8 13 4 10 2 6 7 3 > 39 1 -0.36 10 0.03 11 0.08 12 0.09 13 -0.29 14 0.08 15 -0.18 16 0.28 19 0.47 2 -0.16 20 -0.01 21 -0.29 22 -0.07 23 0.03 24 -0.28 25 -0.15 26 -0.15 27 0.14 28 0.14 29 0.08 3 -0.53 30 -0.15 31 0.08 32 0.15 33 0.15 4 -0.57 42 0.15 43 0.15 44 0.45 45 0.15 46 0.15 5 -0.53 53 0.15 54 0.45 55 0.45 6 -0.53 7 0.42 8 0.08 9 -0.14 > 3.4 > 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 3 24 27 28 hydrophobe 3 7 17 18 hydrophobe 6 1 7 8 10 13 15 rings 6 2 11 12 19 20 22 rings 6 23 25 26 29 30 31 rings 6 8 9 10 11 12 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 50 > 0051C4FE00000001 > 98.428 > 60.958 > 10050765 1 18265332991674591461 10290309 65 18119809110629220655 10411042 1 18120093038465254987 10675989 125 16529454429932733781 10940486 97 18334857238408664605 1100329 8 18334576871438524929 11445158 3 15647925710852539095 11524674 6 17561360664859321567 12236239 1 16950289477495274168 12390115 104 18124601885825437929 12498461 61 18262505998163818530 12616971 3 16805325492238803342 12788726 201 18042119865078531056 12838862 33 18188755172723620757 13140716 1 18261395606302167369 13540713 5 18119543265202342461 13757389 114 18337116657468043605 13782708 43 18059852909329289666 14790565 3 18049441435814485209 15021287 119 17312828181951077749 15042514 8 18409451427578516905 15131766 46 15215022732509797534 15361156 5 18261403286062186988 16087824 20 18335697219017932877 17686467 74 18190175879612610792 18603816 31 17131258065565881950 20511986 3 17459175322564797488 21236236 1 18410008866456219699 21267235 1 18333740117572963801 21703447 108 18051398862542319376 22311459 1 18335981978220682048 23536364 44 18118381042968139679 23559900 14 18342452664590877264 23569943 247 17770507430354573334 23576562 1 17967534623137088613 23622692 118 18267298914549343823 24771293 8 18188206633018629964 249057 3 18408880755395346869 25147074 1 18114471166048875212 255183 451 17764585817774341735 32027 91 17843698664299903574 335352 9 18334011692734518293 3380486 145 18339377300428863747 3383291 50 18410295830971035443 34797466 226 18272093782248961924 397830 11 17988069132324897360 4073 2 18201718462164851762 5080951 261 18195497429137119406 5104073 3 18335702805488783320 5171179 24 18126278877217343593 5486654 2 18337106753310303813 59755656 215 18340770334685718438 6669772 16 18269277855297040479 > 602.75 16.93 3.76 1.22 24.83 2.55 0.11 2.2 1.21 -8.7 1.28 0.61 0.3 0.02 > 1330.081 > 325.3 > 2 5 10 $$$$