10290 -OEChem-05052418353D 52 53 0 1 0 0 0 0 0999 V2000 -4.0859 -2.2463 -1.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6782 0.2365 -0.5864 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -0.5574 0.9239 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 1.9690 0.9578 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 -1.6921 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 -1.8529 0.9323 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5691 -0.7930 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 -0.6037 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -2.7079 2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 0.4217 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 1.5332 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -0.3256 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 0.9557 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 -0.9129 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 2.3946 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 -1.3940 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 1.1417 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 -1.2036 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0168 0.0614 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 2.4254 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 3.4716 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 3.1926 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 -3.5140 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -2.6798 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 -1.2646 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 -2.3522 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 0.1603 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -1.2251 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 -1.6060 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -0.1756 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 0.1976 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -2.2419 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 -2.8704 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -3.6936 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 0.9889 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5911 0.9681 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 2.0731 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 1.4241 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6089 -1.4427 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5780 -1.5651 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 -0.7457 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 2.8112 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 1.8409 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 3.2488 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -2.3708 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 0.2060 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 2.6171 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6445 4.4703 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 3.9707 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 -4.2256 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 -3.4936 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 -3.8813 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 10290 > 1 > 1 114 60 68 54 24 67 25 124 17 10 77 113 70 73 65 29 109 111 93 110 33 23 91 125 2 28 39 117 35 78 79 46 18 37 107 48 103 34 36 100 94 92 38 115 30 41 119 21 96 14 64 43 97 120 66 112 55 12 122 121 22 42 49 108 127 63 4 83 123 80 26 90 75 57 44 116 20 16 72 82 105 5 87 69 15 51 89 52 86 56 85 95 6 62 84 59 7 126 61 88 40 3 45 31 53 71 47 128 50 19 104 32 81 101 9 58 27 98 102 13 74 106 76 11 99 8 118 > 23 1 -0.36 10 0.27 11 0.27 12 0.1 13 0.31 16 -0.15 18 0.08 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 0.16 23 0.28 3 -0.87 31 0.4 4 -0.62 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 6 0.37 8 0.27 > 9 > 7 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 6 12 13 16 17 18 19 rings 6 4 13 17 20 21 22 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000283200000001 > 72.5819 > 35.551 > 10595046 47 18411416224708523318 10693767 8 17554028224210188767 10871710 139 18336265661142658369 10906281 52 17982729676829173017 11049842 53 17554596310485812915 12173636 292 17839721700608082193 12553582 1 18197754761707841311 12788726 201 18410845586447521043 13583140 156 17028818612390983609 14251757 5 18272082803948153567 14251764 38 18409457998725609740 14790565 3 17985268465840866249 15183329 4 17967813817908215658 15842332 3 18117537558002901203 16994733 274 15648152167873188975 20642791 35 18270101510012677065 20775438 99 16903811209165078654 21033648 29 14996275933972744702 21033650 10 18197521592042965004 21049683 271 16165837735006783786 21864079 5 18261119539021227904 235170 7 17203336619566271164 23557571 272 17989486311911885431 23559900 14 18059845139485037968 25147074 1 18189039916043733314 25265897 201 17912676555725676853 255183 451 17625243592568411999 312425 83 18200047161451321790 3472631 163 18266178340328355373 474 4 18041563520694451440 531348 171 18271811164457697934 6034566 193 17387157409909111484 6328613 192 17895771690189790132 6371009 1 18187634847952976852 9981440 41 18334296465945653434 > 452.52 12.88 4.09 1.43 22.71 0.88 0.01 2.54 -5.21 -4.81 0.06 -0.22 -0.62 -3.29 > 929.258 > 262.5 > 2 5 10 $$$$