68984737 -OEChem-04242412203D 56 58 0 0 0 0 0 0 0999 V2000 4.7392 3.9424 -1.0123 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 3.3310 -1.5406 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 -0.4679 -0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -1.0932 2.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 1.7602 -0.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 -1.7593 -0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0899 1.8226 -0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 0.7272 1.4555 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 0.9105 1.4949 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -0.1530 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 -0.0481 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 1.2541 2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 -0.3567 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 0.4650 2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 0.7615 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 0.8632 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6825 -1.2711 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 -1.3729 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2662 -1.7862 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2873 -1.7351 -1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 0.4607 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 -0.7514 2.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 1.0641 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1337 -0.9240 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9561 1.2986 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8429 -3.1109 -2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2304 -1.4707 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0528 0.7519 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1898 -0.6328 -1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5303 -2.6473 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 3.0765 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -2.9090 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 1.2705 3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 2.2924 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 1.7118 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -2.0802 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -2.2462 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4608 -2.4656 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 -2.1656 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8264 -1.3018 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1047 -1.0580 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 0.0884 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 -1.4520 3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8619 2.3792 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 -3.5473 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0471 -3.7914 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5765 -3.0438 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3557 -2.5473 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8005 1.4042 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0448 -1.0584 -2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0899 -3.5873 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 -2.2188 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 3.2790 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 -3.6043 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 -3.3274 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 -1.9747 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 23 2 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 26 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 43 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 68984737 > 1.2 > 6 85 16 20 66 69 51 77 35 58 31 39 62 55 8 10 68 76 28 83 22 80 82 9 33 59 42 79 32 44 49 56 25 71 5 81 23 61 78 84 21 74 50 34 70 47 7 64 43 60 18 72 37 48 2 63 38 14 46 30 12 73 3 40 57 65 45 17 15 1 29 75 13 19 27 41 67 26 54 53 52 36 11 4 24 > 38 1 -0.34 10 0.05 11 0.43 12 0.48 13 0.08 14 0.05 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.34 21 0.09 22 -0.01 23 0.54 24 0.08 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.96 35 0.15 36 0.15 37 0.15 4 -0.28 42 0.37 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 6 -0.36 7 -0.57 8 -0.73 9 -0.57 > 12 > 9 1 26 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 4 9 11 14 22 rings 6 10 13 15 16 17 18 rings 6 21 24 25 27 28 29 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041C9FA100000006 > 84.7584 > 45.676 > 11135609 99 17274819130927556702 13782708 43 16056883494731766122 14211702 104 16414928426893875846 14289585 56 18113618941795380470 14415361 349 17915198836381762902 14840074 17 16805593747406664055 14931854 50 17749390304536008004 15064981 194 17603883204044244789 15082195 135 18269554008788042440 15183329 4 18410292471974384550 15510800 12 16415766331462233454 15530120 55 18193553600058792287 15575132 122 17531790357046354455 1813 80 15554168168219053425 19958102 18 18201720639122810599 21033648 29 16153709863879816104 21223535 225 17604412034186727645 23559900 14 17773294929302474177 23576562 1 18042135391806773150 2838139 119 17168409507486641545 3004659 81 18341884191008618435 439807 62 16917065534258809227 44317340 157 18113336427584582369 5718773 13 16773794758355186742 6086070 43 17603587448095378536 > 604.69 20.67 3.36 2.46 5.21 0.35 1.13 -10.9 -17.15 4.38 -2.26 -0.45 0.53 -0.85 > 1286.941 > 338.3 > 2 5 10 $$$$