70483059 -OEChem-04252405593D 46 48 0 1 0 0 0 0 0999 V2000 1.5390 -2.7401 -0.4098 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 1.1024 1.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 1.8216 0.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 -0.3461 -2.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -1.8586 -1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -0.3090 -0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6862 0.2753 -1.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 -1.1265 0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6746 -0.9640 -0.8456 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0299 -2.5236 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 -0.1352 0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3595 0.4076 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -0.4821 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 0.9161 -0.5934 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9737 -3.6900 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3768 -2.6257 2.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -1.1725 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 0.6644 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 1.9555 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 0.4372 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 3.0795 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 3.0198 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2616 1.5013 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 2.7926 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -0.7503 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 -0.7381 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 -0.1503 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -1.2238 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 1.4723 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 -3.5404 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 -3.8505 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -4.6341 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -1.8240 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -2.5730 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 -3.5795 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -0.2495 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -0.4000 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 -0.3609 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 2.1781 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 -0.5526 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 3.6967 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 3.5872 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 2.9571 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 4.0268 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 1.3262 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2978 3.6217 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 2 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 70483059 > 0.8 > 1 5 7 4 2 6 3 > 30 1 -0.45 10 0.23 11 0.05 12 0.58 13 0.14 14 0.55 17 0.66 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.28 22 -0.15 23 -0.15 24 -0.15 3 -0.56 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.59 7 -0.99 8 0.36 9 0.44 > 5.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 3 10 15 16 hydrophobe 3 4 5 17 anion 6 18 19 20 22 23 24 rings 7 1 6 8 9 10 11 12 rings > 24 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 04337C7300000001 > 88.8416 > 50.802 > 10411042 1 17401488642192651610 10498660 4 18409728418161646797 10670039 82 17616830159710519612 10863032 1 18337395920367284499 10948715 1 18409168783542487627 11370993 70 18409450275926343084 12173636 292 18335988682933117510 12293681 25 12822134643378619228 12730499 353 18264219010997951153 12788726 201 17828478408034734354 13134695 92 17326328827593726647 13965767 371 17895183360283047484 14123255 52 18409448081102946836 14142880 1 17969495081821812055 14251751 93 18341896281473353804 14251757 17 17701838608572755524 14466204 15 18047747097270217192 14787075 74 18338236080758752035 15163728 17 17826547420439376388 15534591 1 18409449201957412446 16945 1 17703792487769145027 17980427 23 17546138841437920001 17980427 26 17534334544921822619 18681886 176 17837199390495010475 19765921 60 18410849949785556091 21452121 71 9294994799993388546 21524375 3 18336268937938636336 2255824 54 17976820891690857915 22892500 29 17683247962917464039 22907989 373 17974858572657053814 23227448 37 18267589185266058052 23419403 2 16835508194027438567 23557571 272 17903080272200699716 23558518 356 18189338029628646658 23559900 14 17977376136789298979 238 59 18197777700489430633 25 1 18412267194656858062 298252 57 17775001250092893262 394222 165 18262233296596660787 474 4 18189334580463563025 5895379 119 16691038675597780065 5939293 188 17473823922839913081 7808743 9 18264490770643002592 84936 182 18267866068954105104 9981440 41 18267577082638698306 > 464.32 6.99 4.11 1.39 1.94 0.71 -0.08 -7.94 1.6 0.57 -0.53 0.05 0.57 -0.05 > 982.093 > 263.9 > 2 5 10 $$$$