11509387 -OEChem-04182407223D 62 63 0 0 0 0 0 0 0999 V2000 -3.7003 0.1558 1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9096 1.5422 -0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 -1.2262 -0.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 0.6745 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1149 -0.2859 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6982 -1.7456 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 0.2270 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 -2.0418 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 -0.9965 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 0.7091 -2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4289 2.0793 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 1.1934 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 -1.4951 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 0.8547 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 1.7665 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 3.2318 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 1.3759 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 0.0404 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 -0.2224 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 -1.5442 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 -1.8302 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 -2.6332 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 -0.8384 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3308 -0.5204 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4214 -1.0646 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4135 0.7008 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6297 -0.3677 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6219 1.3977 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7301 0.8633 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6574 -0.0939 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8298 -0.0986 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5832 -2.3895 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2012 -1.9887 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3024 -3.0180 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3666 -2.1356 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -0.2526 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2488 0.9534 -2.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 1.4671 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6509 2.1465 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7183 2.8738 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3533 2.3080 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 2.2219 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 -2.1046 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -0.6975 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 -2.1281 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 -0.1749 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 3.3812 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 3.6348 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 3.8377 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 2.1459 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 -0.7557 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 0.6224 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -2.8554 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -2.7459 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -2.4518 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 -3.6073 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1133 -2.1094 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3540 -2.0226 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 1.1815 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4856 -0.7949 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6951 2.3568 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5665 1.0270 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 29 1 0 0 0 0 2 62 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 57 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 M END > 11509387 > 1 > 7 58 41 4 23 31 15 37 26 2 28 45 51 42 52 47 38 24 29 3 14 32 6 50 54 8 44 1 5 43 48 46 19 49 36 34 9 20 39 13 11 16 22 30 56 12 55 18 17 25 21 57 10 53 27 33 40 35 > 37 1 -0.57 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.14 21 -0.14 22 0.14 23 0.62 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.55 4 0.14 42 0.15 46 0.15 50 0.15 51 0.15 52 0.15 53 0.15 57 0.37 58 0.15 59 0.15 60 0.15 61 0.15 62 0.45 7 -0.14 8 0.14 9 -0.28 > 7.8 > 8 1 1 acceptor 1 16 hydrophobe 1 2 donor 1 22 hydrophobe 1 3 donor 3 4 10 11 hydrophobe 6 24 25 26 27 28 29 rings 6 4 5 6 7 8 9 rings > 29 > 0 > 0 > 4 > 0 > 0 > 1 > 4 > 00AF9E8B00000007 > 83.7238 > 40.596 > 10625338 86 16515395262710598109 106641 1 11891334249497204841 10670039 82 18130788937393431665 10674148 151 18261107496128193448 11115154 58 18259989279760275956 11135609 127 17896605175574929980 11408170 132 18337676416477314596 11638347 137 13326861024219913132 11719270 70 17561366183828999846 12592606 108 18343863333429373215 13008946 267 17899985116804851460 13692114 37 10807938180556061604 13914758 101 18201720652460704657 14117953 113 18130512959774445246 14168556 18 8718827587493560863 14216079 64 18273215266807987878 14251764 18 18410011039846464059 14461889 52 9223234056831065452 15183329 4 18413390938347576729 15320295 40 16272207479285075409 15347591 1 18194120956548346819 15439362 3 17974292329123872100 15461852 350 18272930557931965087 15728490 51 11025800903582839745 16087824 20 18410856556220775396 19611394 137 17970356026399191795 21585482 111 18263078813831503405 21792934 111 18272081704990576608 23559900 14 18200028598497127752 28498 318 18413671300970039854 3044373 193 15339110286584770170 3103668 31 18262514775948557549 335352 9 18412826901656646471 3552219 110 13334732406330277935 3633792 109 18272373100339505592 4073 2 18042967777663954066 4144715 1 17680153164245194929 4149490 64 12319154284221248695 439807 62 18186801358246944514 5758199 1 11530480034407612473 59682541 35 8790880774493863413 6394761 36 18410575084963752999 9663363 56 18131632284449814696 9689198 14 15719391741579595823 9980921 7 17967806104764540813 > 580.09 33.17 2.54 1.13 40.66 0.38 0.29 3.61 9.44 -2.3 -0.35 -1.52 -0.02 -1.09 > 1200.66 > 331.5 > 2 5 10 $$$$