44828492 -OEChem-04262410383D 57 60 0 0 0 0 0 0 0999 V2000 6.0149 3.7869 -0.3300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -2.1497 2.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 1.0584 -0.2516 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 -1.3247 -0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -3.0236 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 3.6326 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3564 2.9069 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2379 2.6259 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1654 1.9640 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0435 1.6888 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -0.1634 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7772 -1.2626 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 -0.2813 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 -2.5977 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 -3.8990 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 -2.4797 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -1.4984 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 0.1493 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 -1.1208 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 0.7417 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -4.0526 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 -0.2038 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 0.7871 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -2.1436 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 1.9955 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 0.0429 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 1.2708 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 2.2563 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 1.2936 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 4.2525 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 4.3044 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3662 3.6355 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 2.3312 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1627 2.0361 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 3.1544 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 2.5496 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 1.4004 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 0.9483 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 2.2487 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 -1.1949 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 0.5577 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -4.7284 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -4.0095 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 -3.3290 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 -1.5752 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 -5.0101 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4773 -4.0599 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 1.6476 2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.1006 2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 -2.1748 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -2.9582 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 2.7501 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 -0.7061 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 1.9862 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 1.7641 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 0.4371 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 1.5029 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 24 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 57 1 0 0 0 0 M END > 44828492 > 1 > 2 45 24 12 37 16 7 39 43 17 6 27 4 10 40 36 22 19 32 41 23 33 34 31 38 15 28 25 29 18 11 3 9 8 42 5 44 35 21 1 20 30 13 26 14 > 33 1 -0.18 10 0.37 11 0.1 12 -0.15 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.18 19 -0.24 2 -0.57 21 0.3 22 -0.15 23 0.18 24 0.71 25 -0.15 26 -0.15 28 0.18 29 -0.15 3 -0.84 4 0.03 40 0.15 41 0.15 44 0.15 45 0.15 5 -0.73 50 0.27 51 0.37 52 0.15 53 0.15 57 0.15 9 0.37 > 8.2 > 10 1 2 acceptor 1 27 hydrophobe 1 3 cation 1 4 cation 1 4 donor 1 5 donor 5 4 18 19 20 22 rings 6 11 12 13 14 16 17 rings 6 20 22 25 26 28 29 rings 6 3 6 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 02AC074C00000002 > 61.7349 > 50.839 > 10483366 6 17983025449182488822 10937287 8 18410849945633325159 11059048 146 18342174427998142145 11059845 2 18122310641680440314 11093857 51 17843387506355335891 11477941 20 17408235228412986094 11720765 8 17843969135791454166 12166972 35 12319443403337945465 12655364 74 16669697635970965500 12788726 201 18125134247628367175 13690498 29 17772750717289214590 13726171 33 18411143566635306576 13944108 23 17838056996664209377 14114206 34 17060065809033411481 14114211 80 18272658900875543637 14251757 5 18343586243757034545 14251764 75 18410858720420283345 14347329 18 18412259540782485344 14790565 3 18411703145039205005 14848178 96 18268985389461277231 14910700 183 7922761343041081902 151778 21 18193831553309843167 15238133 3 18199453386143031354 15575132 122 18336543906588844767 15961568 22 16827540325407821336 15968369 153 17686638135006754524 16992727 255 18336841835907085140 18608769 82 18268431416111590395 21033650 10 18045230581685160398 21388113 180 17973156237043046845 21458453 9 11675171439828017326 21859007 373 17624404682571577176 221357 26 17915178146527031126 23569914 152 17628382393512295748 2838139 119 18044375157396985572 4058900 60 18194973950391824315 46194498 28 17058359530074442638 469060 322 16660922300398448071 474 4 17910943657488146983 5252454 2 18336536140849831319 5283173 99 18196937884597115144 57724786 102 18051416171888587473 5895379 119 17972608955250965292 6034566 193 18408603656647575317 6703917 75 17459774668831065074 7288768 16 17894632573624157187 7808743 9 18337387239927324903 7970288 3 9222934968309550925 9849439 229 18338780265583384457 > 577.86 13.92 5.27 1.61 5.62 1.23 -0.32 -18.16 3.86 -3.66 0.37 -0.07 -0.26 -0.69 > 1232.556 > 322.9 > 2 5 10 $$$$