59444380 -OEChem-12282220063D 53 56 0 1 0 0 0 0 0999 V2000 -1.1616 1.5829 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -2.9753 -1.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2115 0.2459 -0.5798 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8432 0.0078 0.8057 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8623 -1.1607 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 -1.0121 -0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5082 1.6082 -0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6346 1.3026 1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 2.3552 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -0.7240 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 -2.5074 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -0.7790 2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 2.3101 -1.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 0.5736 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -1.7021 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 0.8786 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 -1.4015 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 -0.1115 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 0.2084 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 0.0092 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6682 0.4109 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4472 0.2233 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8967 0.6567 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9472 0.1719 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8965 -0.2922 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 -1.8157 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 1.3190 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 1.5605 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 2.6621 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 3.2381 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 -2.8242 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 -3.2835 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8798 -2.4744 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -1.5499 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.1655 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 -0.7516 3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 1.7365 -2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 3.2962 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 2.4358 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 1.8879 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 -2.1764 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -3.5178 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 -0.4017 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 1.2468 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 0.5999 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1407 -1.0416 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1242 -0.1917 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 1.4598 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 -0.8291 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 0.8081 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9637 1.7151 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4354 0.5128 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 0.0706 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 59444380 > 0.8 > 1 14 11 8 12 4 7 3 13 2 9 6 10 5 > 14 1 -0.36 10 -0.11 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 -0.53 40 0.15 41 0.15 42 0.45 6 0.11 7 0.28 > 4.8 > 8 1 1 acceptor 1 2 donor 1 23 hydrophobe 3 5 11 12 hydrophobe 4 19 20 21 22 hydrophobe 6 1 3 6 7 10 14 rings 6 10 14 15 16 17 18 rings 7 3 4 5 6 7 8 9 rings > 23 > 4 > 0 > 0 > 0 > 0 > 1 > 9 > 038B0C9C00000001 > 78.7536 > 41.447 > 10076449 9 11959717301371452813 10319926 262 18335427825103899622 10863032 1 17842857529477327577 11132069 177 18263943084828576565 11315181 36 17821726165579087948 12035758 1 18189638098172877433 12403259 118 18335707156549025460 12403259 415 17988373589634691774 12596602 18 17822288037738584360 12633257 1 17968675864002382217 13140716 1 17981049931043873958 13288520 33 13912322378375858196 13583140 156 17968363603069196772 13675066 3 18410577275829837646 13690498 29 10231456528408590344 14142880 1 18130235869769231457 14178342 30 18263383446316195139 14844126 61 18041564757745844675 14856354 85 17458635536087486706 15099037 37 18334867133622475823 15183329 4 13614245876431271456 15463212 79 14764341613783002204 16945 1 18194152701448151629 17093844 174 16877930638735759156 17780758 139 17022619780244278384 17980427 23 18186529812195555252 1813 80 14563103472709007398 18927931 339 17603309236993125084 21033648 29 18202009802602222740 21756936 100 15554458413302703986 22182313 1 18269571454765454846 23198884 109 12823297905749333312 23402539 116 18260833730807747623 23559900 14 18120111497933909446 2748010 2 18196672716904541103 4938544 92 17168131296706194780 5104073 3 18341338782139581522 543368 44 14189569754637388936 5924683 9 18186521037603632330 633830 44 17345480288614093356 7237137 82 10303815380448204546 9862522 239 18337103480096292764 9981440 41 18339923710331540859 > 461.59 12.41 2.39 1.7 33.89 0.42 -0.29 -3.16 -7.57 -3.3 0.4 -0.28 0.21 1.04 > 993.652 > 258.3 > 2 5 10 $$$$