31419930 -OEChem-04262406073D 56 59 0 1 0 0 0 0 0999 V2000 4.4597 0.1381 -1.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -1.0036 0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 -0.5175 0.9236 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.6906 -1.6059 -0.5135 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1121 -2.1289 -1.9055 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2882 -1.6850 -1.7105 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3179 -2.0048 -2.5581 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 0.1468 -0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5056 -0.4771 2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -0.1781 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -1.1300 2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -0.7481 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -1.8762 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 1.6463 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 0.1131 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 -1.0236 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 -1.8779 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 -0.1581 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 -0.7254 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 2.1295 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 2.5295 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4408 -1.2738 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 3.4957 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 3.8958 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 4.3788 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7422 0.2234 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 0.5740 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 1.4394 -1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -2.2962 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 -0.2291 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -0.9485 2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 0.5659 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -2.2218 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 -0.8430 3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -2.4290 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 -2.4576 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 0.5556 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 -1.4781 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 1.4525 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 2.1853 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3714 -1.8527 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 -1.6035 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 3.8716 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 4.5836 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 5.4424 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3343 0.5344 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 0.7979 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9116 0.3132 2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4521 0.0410 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7049 1.6481 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 1.5213 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6372 1.5925 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 2.2081 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9176 -2.3614 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 -2.4479 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 -3.0755 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 29 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 18 19 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 31419930 > 1 > 1 20 28 30 38 37 5 27 35 13 12 26 18 33 24 21 7 23 10 8 2 31 17 29 32 6 15 34 25 36 9 4 14 11 19 22 16 3 > 33 1 -0.36 10 -0.14 11 0.14 12 -0.14 13 0.45 14 -0.14 15 -0.15 16 -0.15 17 0.01 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.26 23 -0.15 24 -0.15 25 -0.15 28 0.28 29 0.28 3 -0.81 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 43 0.15 44 0.15 45 0.15 5 -0.34 6 -0.42 8 0.56 9 0.27 > 7.8 > 9 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 cation 3 4 5 17 cation 5 4 5 6 7 17 rings 6 10 12 15 16 18 19 rings 6 14 20 21 23 24 25 rings 6 3 8 9 10 11 12 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 01DF6E1A00000001 > 85.7979 > 45.698 > 10369192 42 16698052890174100088 10940486 97 17844242054481018295 11421498 54 18040435456308734411 11578080 2 17703209815231105072 12293681 160 17968659444700995496 12403259 415 16081087095475345230 12422481 6 18053961562639164507 12553582 1 18408877464817382139 12788726 201 18336272271002186724 13583140 156 17558805349198829218 13590594 115 18408890650794768777 13911987 19 17465127198835135340 14787075 74 17967825941582696641 14910302 57 17631186203438347662 14955137 171 18337123340637109515 15276724 80 18409453578629703948 1601671 61 18341905056544934673 1813 80 18201153368389708311 20600515 1 17988638670141172970 21285901 2 17987253152535898815 21304303 64 17532670124408433309 2132832 1 18187355524844598044 21330990 113 17774728567214664219 23559900 14 16271938129127940226 23598288 3 18047735019410854219 3027735 51 18337952268877487190 4409770 3 18193265309312068261 463206 1 18410568518118084650 5080951 261 17487027039108243862 59444896 2 17759853334569961589 7164475 11 18336265652889989836 > 560.16 10.45 3.97 2.13 5.4 5.42 -0.17 -5.93 -1.16 -2.09 -0.68 -1.02 -0.93 -2.06 > 1195.161 > 312.1 > 2 5 10 $$$$