42646199 -OEChem-05032421163D 50 52 0 1 0 0 0 0 0999 V2000 6.7303 -1.7593 -0.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 3.0509 -0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -3.2921 -0.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -1.8484 -2.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 2.2476 0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6222 1.0512 1.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 0.6787 -0.2915 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7930 1.8853 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 1.2343 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 -0.1627 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 2.9406 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 3.3941 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 -0.2364 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 -1.3572 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 -0.8250 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 -0.4732 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 2.1728 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 -2.1720 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 -1.6509 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 -1.2990 2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 -1.8880 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 0.3794 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -0.7369 1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 0.8346 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -1.3984 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 0.1732 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -0.9432 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 2.3684 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 1.5493 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 1.7785 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 0.4427 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 -0.5062 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 0.4536 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 2.5384 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 3.8023 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 4.1165 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 3.9008 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -1.0621 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -2.0364 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1221 -0.6555 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 -0.0489 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9025 -2.1088 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -1.4851 3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 0.6392 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1065 -2.5311 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -3.8037 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 -1.1022 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 1.6765 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -2.2672 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5424 0.5346 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 46 1 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 M END > 42646199 > 1 > 1 32 78 85 70 67 53 64 38 13 82 4 66 63 6 76 88 73 93 61 10 37 47 49 86 31 56 77 68 54 91 18 50 94 39 35 58 9 71 79 42 43 20 36 23 92 89 51 69 75 46 34 83 41 84 19 24 33 52 28 21 12 27 55 57 65 29 60 45 62 15 30 40 87 16 74 11 81 26 5 80 72 25 44 17 14 7 59 8 90 22 48 3 2 > 35 1 -0.18 12 0.3 13 -0.14 14 0.06 15 -0.15 16 -0.15 17 0.69 18 0.66 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.65 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.5 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.55 7 0.14 9 0.3 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 3 4 18 anion 6 13 15 16 19 20 21 rings 6 22 23 24 25 26 27 rings 6 5 7 8 9 11 12 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 028ABAB700000001 > 79.6833 > 40.655 > 10675989 125 16253613986425624575 10906281 52 18196369213521006477 10928967 22 18342167873878457566 11578080 2 17985002405385053785 11756154 5 18334573568925270250 12422481 6 18202293476459634243 12553582 1 18339629136031429888 12596602 18 17676494947452478134 12633257 1 16988554728256612264 12760667 363 18335421266255854569 13726171 33 18195554578484409908 14117953 113 18343579634318902415 14178342 30 17987531315919140345 14251764 30 18334862748445451794 14363568 33 18265900335590514376 14713325 29 18267021656882832465 14840074 17 18342461499301265927 15840311 113 8573064292182258843 15876981 60 17241334564548384796 17349148 13 17987242312508123391 1813 80 18338812207382116085 19319366 153 18043251447827661044 20028762 73 17702379735861435663 20261772 1 18272928353896063882 20739085 24 18267600168051302289 22182313 1 17986957349511306894 23559900 14 17386282216091473237 2818148 4 18122625221779543702 329604 57 18113620084399125176 34797466 226 16154270675508911253 44062 13 18188766137310721824 465052 167 18337680831365493379 5309563 4 18335137626652738363 56633871 153 18273214230993148815 6669772 16 17321853170802740220 7970288 3 18410291415370290586 > 529.95 11.99 3.52 1.73 9.81 2.09 -0.27 -8.99 3.3 -0.97 -0.89 -0.82 -0.87 1.15 > 1115.86 > 296.3 > 2 5 10 $$$$