60183894 -OEChem-04192417213D 83 87 0 1 0 0 0 0 0999 V2000 -0.2162 1.0173 0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2619 -1.5591 -0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 2.1145 -0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 1.1516 -1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 0.4688 -1.3097 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 3.1363 -0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -2.1205 -1.7219 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 2.1644 -0.0780 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3776 2.3125 0.2991 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0839 1.3465 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 3.0362 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 1.0938 -1.5424 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5496 3.5384 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -1.4944 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 -0.8876 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -1.6429 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 0.5803 1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -2.4145 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -1.1082 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 -2.6859 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -0.0616 2.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 1.0730 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 0.3894 -2.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 2.1179 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 4.3073 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 2.2148 -0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6916 -2.2240 -3.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -2.9184 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 -1.6629 2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 -3.4203 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 0.3981 3.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -3.6546 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -1.1864 3.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 -3.8988 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -0.1556 4.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 0.8493 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0536 3.0615 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5262 0.2605 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6951 0.1843 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1126 -0.9933 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2814 -1.0695 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 -1.6583 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 1.6266 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 2.8761 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 0.7238 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 1.9989 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 2.4842 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 4.0396 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 2.1292 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 4.1504 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 3.4460 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 4.0866 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 -0.1633 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 1.4081 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 1.2531 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 0.1273 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -0.6183 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 0.9620 -2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 0.3145 -3.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 5.2004 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 4.4820 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 4.1493 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 2.6859 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 -1.9326 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 -1.5617 -3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 -3.2615 -3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -2.7399 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -2.4756 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -3.6221 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 1.1995 4.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 -4.0387 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 -1.6220 4.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -4.4728 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 0.2164 5.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 2.0786 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 2.7584 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 3.0380 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 4.1098 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6261 0.7274 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 0.6298 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6590 -1.4553 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 -1.5887 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 -2.6358 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 60183894 > 1 > 1 28 44 53 36 59 22 62 7 46 10 32 54 27 47 38 50 40 48 49 45 15 24 30 55 31 58 60 29 12 35 16 52 56 39 34 20 43 13 61 11 6 14 2 51 19 21 3 33 41 23 25 8 17 42 26 4 57 9 5 37 18 > 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0396555600000001 > 132.1774 > 55.913 > 11170278 61 17970896981456240496 11285246 1 17122864256688066743 11578080 2 17129857473004893786 12156800 1 18126539410539757888 13383661 66 17416432937833048895 13726171 33 18189349999892800969 14028597 1 17604978377580699656 144659 178 17680980799990489643 15001296 14 18265893743216005021 15328829 1 17895739765112102066 15968369 153 17984990542168307461 15975801 100 17967244304205465389 19319366 153 17749107824536846274 20764821 26 18340475781586540863 21133410 90 17058662977940504664 22121540 332 17846205709375946760 23419403 2 16772385343620169680 23559900 14 17763175839838770357 244849 19 16414066593928536386 25223398 141 18124863578245456714 437795 51 16845569868025093864 6669772 16 18116712014102507760 > 825.92 11.58 4.97 3.22 8.05 0.67 -2.99 3.5 2.95 2.84 1.81 -4.29 -1.47 -0.3 > 1780.554 > 454.4 > 2 5 10 $$$$