126969962 -OEChem-12282219403D 76 79 0 1 0 0 0 0 0999 V2000 -7.9024 0.2448 -1.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 0.4599 0.4911 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5011 -0.8479 0.1087 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8849 -1.0076 0.7649 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6878 0.3514 0.7344 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5786 0.2170 -0.2058 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5797 1.6436 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 -1.9349 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 0.1396 0.6067 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0790 1.3439 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 -1.2616 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 -2.1951 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 0.6459 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 1.1558 0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5875 -0.7673 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 -1.7669 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 1.4855 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 -0.4975 1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4998 1.3027 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7564 -0.6946 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 2.6080 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 0.7731 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8020 0.2888 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 0.4018 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 0.0137 -0.6654 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8092 -1.4589 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4741 1.0533 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -2.5037 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1634 -1.6802 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0810 2.4875 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 -0.8480 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -1.2734 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 0.8317 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 0.2871 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 1.9575 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 2.5160 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -2.8123 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -2.2750 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 2.3099 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 0.9570 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -1.3758 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -1.7392 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 -2.7074 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 -2.9560 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 0.6695 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8971 1.5897 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -0.1562 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 1.0911 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 -2.6597 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 -1.3258 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 1.9935 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 2.1614 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 0.2322 2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -1.3548 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7949 -0.8503 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9405 2.2610 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9834 0.9823 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9811 -1.3509 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 2.7263 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 3.2515 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 3.0120 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 0.7993 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 0.3888 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 0.0872 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7215 -1.6433 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7370 1.0163 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3839 0.8032 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1889 -3.5150 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 -2.4531 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 -2.3552 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4962 -2.7133 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9851 -1.0369 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 -1.5163 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 2.5801 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2776 2.8507 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9403 3.1506 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 23 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 23 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 24 2 3 0 0 0 22 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 65 1 0 0 0 0 27 30 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > 126969962 > 0.8 > 2 61 60 31 44 43 59 70 10 55 58 42 67 54 57 63 14 23 47 69 68 17 37 46 36 39 34 45 71 18 35 11 50 15 41 40 38 64 62 66 56 32 4 26 33 52 5 30 19 49 22 53 51 9 27 65 7 1 28 20 16 3 21 13 8 24 12 48 25 6 29 72 > 14 1 -0.57 14 0.14 15 -0.28 16 0.14 19 0.06 20 -0.14 22 -0.29 23 0.49 24 -0.29 25 0.14 58 0.15 62 0.15 63 0.15 9 0.14 > 6.8 > 9 1 1 acceptor 1 21 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 4 24 25 26 27 hydrophobe 5 2 3 6 8 11 rings 6 2 3 4 5 7 10 rings 6 4 5 9 12 15 16 rings 6 9 15 17 19 20 23 rings > 30 > 8 > 0 > 0 > 1 > 0 > 1 > 5 > 0791686A00000002 > 95.063 > 46.075 > 106641 1 10087633823847980605 10670039 82 18412258412119228929 10835480 77 18337112380049614988 11135609 187 18339645663582731592 11315181 36 17346884481116861977 11524674 6 16343701040779432463 11578080 2 16010418064384923799 11719270 70 17632296753285328166 12166972 35 18202847673402101824 12236239 1 18273498970471350168 12516196 113 16128656340727022274 13533116 47 18202287979582029386 13914758 101 18410009905632225965 14068700 675 18060420205504895344 14251764 18 17917996078758804767 14856354 85 16845574236149011917 15119646 104 18341896264794755070 15183329 4 18412266134174469390 15276724 80 18263078838334269012 1577012 14 18341335565187542156 18335252 114 18333724728151417069 18681886 176 17989198291631843241 21033648 29 14057287562155272924 21267235 1 18340208587571196187 21781055 127 17131559319874623707 21792934 111 18336816534339166224 23522609 53 17985859053740025792 23559900 14 18341326807269665217 23576562 1 18192151709669224973 249057 3 18411138069266688021 3004659 81 18412539903394256227 335352 9 18409730672660112188 350125 39 18408886226577273544 4073 2 18042411395190236330 5085150 59 17203604891328627079 59755656 215 18261674787950808486 59755656 520 17312822688835826715 6009941 240 17604154817717898690 6328613 192 18410294717798486656 > 611.52 21.73 2.4 1.23 12.61 0.08 -0.34 -0.83 5.6 2.9 0.26 -1.08 0.15 -0.72 > 1271.454 > 348.1 > 2 5 10 $$$$