41242457 -OEChem-04262417183D 59 61 0 1 0 0 0 0 0999 V2000 -3.7902 -2.1759 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 -2.7537 -1.6139 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 1.9978 -0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 2.6817 0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 0.2381 0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 0.8302 0.9941 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 -0.6161 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -1.0595 -0.3868 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7849 -0.1141 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5569 0.7260 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8209 -1.4464 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 -0.1008 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 -2.3121 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 -1.4813 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 0.3864 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 -0.6350 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5818 1.7752 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -1.4327 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5114 -0.2029 -0.6089 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9051 3.3423 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8611 -0.7840 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6931 0.9778 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4456 0.1808 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 -0.0001 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 0.0624 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7080 -1.9424 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 3.3716 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 1.3455 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -1.0430 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 1.2862 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 -1.1022 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7674 -0.3194 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6972 0.4584 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4630 1.5456 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7152 1.1706 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8667 -1.2401 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7297 -2.0017 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5298 -3.1309 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6972 -2.7587 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 0.2719 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9624 -0.9883 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 3.9842 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 3.6962 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4175 -1.1231 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4616 -0.0070 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 -1.6481 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2072 1.8052 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2693 0.6929 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7237 1.3643 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6904 -2.3551 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1048 -2.7448 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2330 -1.6214 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 2.7339 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 2.9873 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 4.3899 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 2.3017 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 -1.9635 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 2.2050 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -2.0814 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 18 2 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 17 2 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 24 2 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 40 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 27 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 41242457 > 1 > 1 10 14 23 39 8 36 11 28 30 12 25 22 32 19 13 27 41 9 15 31 7 37 35 26 16 5 24 4 40 29 33 20 6 21 34 2 3 18 17 38 > 31 1 -0.08 10 0.18 12 -0.18 13 0.18 14 -0.14 15 -0.09 16 0.1 17 0.81 18 0.5 19 0.28 2 -0.38 20 0.28 23 0.08 24 0.54 25 0.09 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 -0.15 4 -0.57 40 0.37 46 0.37 5 -0.36 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.49 8 -0.49 > 11.8 > 10 1 2 acceptor 1 26 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 14 15 16 rings 6 23 25 28 29 30 31 rings 6 9 10 11 12 13 14 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 11 > 02754F5900000001 > 87.9869 > 50.835 > 10050765 1 18120370952396917514 100830 39 18411698746939855521 10165383 225 17703791406091527083 10299344 5 18260830397760210074 11315181 36 17531249491625189363 11524674 6 16917066685009709327 11756154 67 18408324419206166989 13402501 40 18344144804775410619 14117953 113 18411698795001972461 14251764 18 18408040719104386530 14251764 46 17131834274805927410 14279260 333 16343428298104138730 14856354 85 18187089481200396806 14933364 13 18341613728454492722 15131766 46 16770119297374467736 15183329 4 18412265030315179154 15419008 47 17988918972845449096 15849732 13 18412826918915832143 18336668 15 18040718082875153085 18608769 82 18413106173816677454 19611394 137 18116443729038870611 20721686 56 18189056546083295513 21267235 1 18410294734999610921 21315763 28 18408603652594980098 21792961 116 17846499193091863906 23559900 14 18265888241890406761 24771293 8 18272095960113671033 25019877 29 17632297904199186527 350125 39 18343863333851041721 4073 2 18115309007068826226 4197921 191 18333453136701341612 5265222 85 18200314446114477350 9896288 288 17845099471872447433 > 612.23 25.94 3.08 1.02 29.94 1.77 -0.3 -9.08 1.68 -3.04 -0.92 0.85 0.04 -0.76 > 1260.723 > 353 > 2 5 10 $$$$