54677783 -OEChem-04242421183D 56 60 0 0 0 0 0 0 0999 V2000 -2.5582 -2.4875 -1.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 -0.7761 -1.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 0.5381 1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 -1.3273 1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 -1.8790 -2.8226 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 0.4217 -2.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 0.2227 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 1.6567 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -0.6041 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 -0.4060 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 4.2962 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 5.7062 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 2.2165 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 2.4167 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 -0.4288 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -1.1007 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 3.5362 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 3.7365 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -1.6894 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -0.2111 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -1.2898 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 -1.6831 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 -2.2976 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -1.5029 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 5.8118 2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 6.6057 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -1.1545 1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 -2.4175 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -3.1605 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 -2.0250 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9989 -2.0108 1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -2.9484 2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2669 -3.0127 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 -2.7522 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.3010 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 6.1271 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 1.6854 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 2.0018 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 3.9527 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 4.3150 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 6.8474 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 5.1936 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 5.4859 2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 6.5593 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 7.6492 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 6.3104 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 -0.3850 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -2.6140 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6484 -3.9396 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 -1.8694 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 0.6453 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 -1.2107 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6402 -1.8939 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -3.5190 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1152 -3.6754 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 -3.1664 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 51 1 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 23 29 2 0 0 0 0 24 30 2 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 28 32 1 0 0 0 0 28 48 1 0 0 0 0 29 33 1 0 0 0 0 29 49 1 0 0 0 0 30 34 1 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 54677783 > 0.8 > 7 5 16 6 8 13 12 10 11 15 2 1 9 14 4 3 > 46 1 -0.23 10 -0.12 11 -0.14 12 0.14 13 -0.15 14 -0.15 15 0.05 16 0.05 17 -0.15 18 -0.15 19 0.71 2 -0.23 20 0.71 21 0.03 22 0.03 23 0.08 24 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.45 52 0.45 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 0.42 8 -0.14 9 -0.12 > 4 > 10 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 3 12 25 26 hydrophobe 6 1 9 15 19 21 23 rings 6 2 10 16 20 22 24 rings 6 21 23 27 29 31 33 rings 6 22 24 28 30 32 34 rings 6 8 11 13 14 17 18 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0342511700000007 > 127.4006 > 50.802 > 10074138 170 18050274878117232705 10794284 68 17977987581086830864 11049842 53 14205000258036058859 11115154 58 17834348486225684599 11377469 6 18041003899979612110 11552529 35 18044927975089682082 11578080 2 18042106808572747197 11763715 3 18336276677833927974 12293681 160 17684970103375448348 12788726 201 18263379013815123774 13009979 54 18188492372222443578 13140716 1 18410292475899723013 133893 2 17767099262161680959 13540713 5 17678755444886303918 13583140 156 18191305095049758439 13692114 37 17618511978344464977 13911987 19 17026873923970816542 13955234 65 17904771320931401211 14068700 675 18040432170796422010 15475509 35 17608110950665359643 15878777 1 13519126673395709132 17980427 26 17834956747530112055 1813 80 18341335573298104591 18681886 176 17271196372476812215 19319366 153 17826526744952181774 20587220 46 14142379926300809153 21033648 29 17059787619881112115 21120745 212 18336553716130527492 23559900 14 17532087383947370719 23598288 3 18192430766885360838 244849 19 17752743983116496359 24893989 43 15018904879236550808 3380486 145 18056448812248799316 345986 75 18259706679164172890 376196 1 16906066887581281156 394222 165 17624994011511691395 4058900 60 17473555028165641673 4409770 3 18044935676118829605 4616759 239 17755264965673217522 463206 1 18114185297152621611 474 4 17548139287033606381 50150288 127 17900821552741079459 6058803 2 17825114710414122930 6086070 43 18411696621875237847 6376802 137 18187074045251239058 6673363 416 18410302433010547804 6677587 24 13666709103234711464 6679774 75 16675581719385537483 6691757 9 17688858753785048210 6697151 62 18266439058197707215 6786 2 17259338869757989891 7288768 16 16898490715574042781 79837 15 17689997838772231049 9896288 288 18122907517290732298 9981440 41 17477753585934849728 > 664.49 8.55 8.18 2.17 5.87 18.98 -0.39 -14.75 4.3 -6.59 3.47 0.5 -0.79 -1.33 > 1489.494 > 347.1 > 2 5 10 $$$$