1900019 -OEChem-05191317073D 55 57 0 0 0 0 0 0 0999 V2000 -1.7786 2.1868 0.0104 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2692 0.9979 0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -0.3479 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 3.6652 0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8151 1.2589 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0567 2.1536 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 2.0920 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3699 1.3683 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 1.1926 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6061 2.2502 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 0.1601 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 0.9133 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 1.2157 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -1.3480 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 0.3785 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -1.1493 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 -2.6790 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 0.4911 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8285 0.4731 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -3.3333 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -3.3170 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 0.6998 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 0.6820 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 0.7954 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 2.5730 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -4.6193 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 -4.6031 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -5.2541 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9402 1.1034 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8229 0.6344 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 0.5828 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0304 2.8265 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0324 2.7885 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 2.7517 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5436 2.7317 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3827 0.6651 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4223 0.7682 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3327 0.5475 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 0.5596 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5127 1.6373 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6064 2.8340 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6476 2.9452 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -1.9923 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 0.4187 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 0.3868 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -2.8523 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 -2.8233 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 0.7785 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 0.7553 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 -5.1264 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -5.0975 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 -6.2555 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0022 1.2626 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5949 1.9733 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8657 0.1746 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 14 2 0 0 0 0 4 25 3 0 0 0 0 5 6 1 0 0 0 0 5 7 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 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 45 1 0 0 0 0 20 26 1 0 0 0 0 20 46 1 0 0 0 0 21 27 2 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 1900019 > 1 > 1 12 2 13 38 41 17 32 47 27 31 48 35 6 36 7 50 23 49 14 16 39 25 18 28 42 11 21 37 19 30 34 33 15 26 40 9 8 24 44 46 4 22 45 20 10 5 29 43 3 > 31 1 -0.33 12 0.41 13 0.07 14 0.31 16 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.48 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.62 4 -0.56 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 9 0.23 > 9 > 9 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 7 9 hydrophobe 3 5 6 8 hydrophobe 6 15 18 19 22 23 24 rings 6 17 20 21 26 27 28 rings 6 3 11 12 13 14 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001CFDF300000001 > 83.4443 > 45.683 > 10050765 1 18122343751304112912 102385 1 17906732862418395305 1100329 8 18339074998866162097 11135926 11 18337379454322476309 11136131 41 18189331282837061499 11421498 54 17701817692462092105 11578080 2 17200507721701956578 11719270 70 18337104558787263345 11991303 11 18261113006128219919 12522641 33 18340488876851966919 13140716 1 18123190374956157866 13150687 139 18339930320191549886 13540713 4 17843115059943200992 13540713 5 17898008177891358740 13692114 37 18342167921512955287 13757389 114 18408612465594163036 13835254 42 17618219955001934863 14118638 360 18128531563055444217 15131766 46 15142680391520973950 15890870 6 18409449168194078405 15927050 60 18411133623918261174 16090146 7 18270982179623525256 16728300 4 17244677002391980296 16992610 120 18335995211811045556 1813 80 17694235756503389854 18365409 1 18341048610096521007 18681886 176 18408599292797805081 19427546 20 18263649644463382508 20505436 4 17967811648411447218 21344244 181 18058741199324318286 21583282 1 17459204026079547412 22224240 67 18411415095121639921 22311459 1 18410292502308239428 22956985 138 17612020482900192547 23558518 356 17972878347888786920 23559900 14 18343588430997311196 283562 15 18127979611178814624 3178227 256 18409174299009055033 335352 9 18411138047660385588 5486654 2 18413107247226289481 57359948 33 17533219662313093965 5758199 1 18342457011509204785 58260988 647 16557639516992958932 59025328 239 16549716783784897911 59520757 100 18335140938273412211 59755656 520 18410847755146873702 6669772 16 18271248213966168062 9658208 31 18271235110051940104 > 584.82 19.3 5.91 1.07 21.93 11.44 0.04 -24.16 -1.89 6.72 -0.08 -1.03 0.63 -0.06 > 1229.24 > 331.2 > 2 5 10 $$$$