2734230 -OEChem-05052401283D 55 55 0 0 0 0 0 0 0999 V2000 5.9408 0.3431 -0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -1.7959 -0.0458 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8294 1.1072 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 0.2095 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 0.6422 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 0.6428 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 1.5211 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 -0.2698 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 1.1438 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8414 0.2512 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 2.0699 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0204 -0.6092 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 1.6697 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4056 -0.1480 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5745 -1.0476 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 -0.7975 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 0.0694 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9292 -0.5209 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 -1.2850 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1464 -3.1963 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 2.1418 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 1.0970 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -0.8222 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 0.2030 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 -0.3995 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 0.6747 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 1.6683 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 0.6680 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 2.5682 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.4583 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 -0.3283 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -1.2854 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 1.1569 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 0.1123 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9869 1.2759 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8459 0.3009 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 3.0986 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 2.0595 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8614 -1.6370 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0168 -0.6533 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 1.6774 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2777 2.3950 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3962 -0.0606 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5831 0.8629 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4242 -2.0487 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5804 -1.1592 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -0.8944 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9894 0.8874 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9719 -0.4291 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1285 0.4633 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7254 -1.2017 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 -1.9677 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 -3.7529 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5608 -3.3192 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1576 -3.5778 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 M CHG 1 2 1 M END > 2734230 > 1.4 > 1 66 40 92 2 63 102 82 43 5 6 89 101 59 13 35 14 45 31 22 54 46 104 4 78 3 51 91 15 25 85 86 83 38 23 67 10 21 32 62 17 77 98 41 71 44 27 48 19 28 105 33 24 64 61 9 72 57 20 29 97 52 8 75 70 80 49 11 53 7 88 42 69 96 76 79 47 37 95 18 30 65 84 58 34 36 55 100 81 90 26 50 16 93 68 74 73 99 87 39 56 103 12 94 60 > 10 1 -0.76 13 0.51 16 0.65 17 0.2 19 0.2 2 -0.76 20 0.51 47 0.15 48 0.15 52 0.15 > 13 > 3 1 18 hydrophobe 3 1 2 16 cation 5 1 2 16 17 19 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0029B89600000001 > 3.3391 > 15.223 > 10066227 49 18409448059971209639 11211813 74 8358253731127090695 11315181 36 8430320148309161261 11638347 137 18409732872474606159 11719270 70 17918277541003887422 12089408 11 18342741849898709285 125118 31 10951779576723243651 12838862 33 15410894038599508741 13533116 47 18413951690079881360 13617811 41 15430035444162522710 14202775 3 18187369887780297379 14216079 64 18333731312320106301 14251757 52 9223229637324912078 14251764 18 18060423517182421681 14251764 46 18186518830222608897 14428016 248 11386360427896988927 14528608 73 8286189553705774240 14537116 161 13479137887030005774 14617042 71 10303802207557408138 15152005 1 17906735805025608846 15461852 350 13334742349902163281 15510794 2 17676490592228851081 155225 1 10087636010144933922 15690457 1 18342173380437461543 1754908 1 14549021009632536959 1754911 235 10809344442989285379 20165401 70 18342736282872748494 20397935 70 17989209210224732398 20554085 129 14836404718248146655 20771845 140 16773795866462024646 20771845 171 13551465930831648696 21095086 128 18260828229228688123 21150785 3 12901544642039203889 21315763 28 18411138057062566669 21360442 67 12685088176782587449 21360443 126 13695591061572457945 21362267 313 17632025148369907329 22224240 67 13110967531076809837 246663 6 17675924305449817665 2835820 82 18337672992834640722 28498 318 18334011697029264549 33532 11 18410291419696366879 33684 2 18343585166774641213 34797466 226 16805324426997562100 437795 160 14907891713971416325 5283156 175 18344148094572757137 5758199 1 11959733772486552477 59520647 33 17345744330551776383 59520757 100 15502949622272585147 59682541 35 12391514205217544413 59682541 52 14996282492704407664 6438161 24 18410008844886047737 8209 1 18340770429655287133 > 401.63 35.36 2.13 0.81 77.31 1.19 0.08 17.32 3.13 -6.2 -0.23 -0.9 0.08 -0.26 > 759.838 > 250.4 > 2 5 10 $$$$