70249333 -OEChem-04262419203D 56 59 0 0 0 0 0 0 0999 V2000 -3.4644 -1.0290 2.4210 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 3.9184 -0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.0527 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 -0.4237 1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 3.4355 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 -0.1085 -0.6807 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -1.1172 1.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 -2.5119 -0.6808 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5847 -4.0736 -1.4739 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 2.6914 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 2.5666 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 4.0294 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 3.3612 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 4.7902 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 3.6521 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 2.9056 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 0.8913 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -0.3432 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3711 0.9580 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 -0.1922 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 -1.4331 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 -1.5086 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -1.1249 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 -2.5595 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 -1.7217 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0277 -1.2726 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -1.6655 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 -2.3875 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 -2.2751 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2633 -2.9973 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 -2.9411 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 -3.5660 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 2.0578 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 2.0211 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 2.1676 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 1.7184 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 3.2459 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 4.7361 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 4.3501 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 4.2460 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8504 4.1634 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 2.7003 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 5.1823 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 5.6416 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 3.6232 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 2.3355 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 1.9301 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 -2.4812 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 -2.1604 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -0.6210 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 -3.5622 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -0.6320 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0426 -1.1981 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -2.4541 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4634 -2.2225 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 -3.5126 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 20 1 0 0 0 0 6 26 2 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 7 52 1 0 0 0 0 8 24 2 0 0 0 0 8 26 1 0 0 0 0 9 32 3 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 M END > 70249333 > 1.2 > 2 60 145 78 76 132 133 52 89 100 35 6 143 106 139 135 34 101 146 62 125 85 148 11 97 152 117 138 37 59 107 71 47 65 153 109 18 8 122 36 142 140 84 77 98 16 121 156 104 141 39 1 157 105 58 31 21 38 48 136 17 131 13 55 102 43 66 90 108 123 74 112 87 14 46 61 129 124 68 127 130 42 27 126 26 128 147 137 155 75 144 25 22 94 92 110 73 64 12 20 150 32 81 99 119 151 63 57 56 44 114 158 15 95 134 154 5 113 29 70 91 86 82 53 69 49 30 50 88 115 149 111 51 79 23 45 7 67 40 10 28 93 72 33 118 80 96 120 9 54 19 41 24 103 4 116 83 3 > 38 1 -0.19 10 0.27 11 0.27 12 0.27 13 0.28 14 0.28 16 0.28 17 0.08 18 0.08 19 -0.15 2 -0.56 20 0.31 22 -0.15 23 0.65 24 0.16 25 0.1 26 0.47 27 0.19 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.07 32 0.48 4 -0.36 47 0.15 48 0.15 5 -0.81 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.87 8 -0.62 9 -0.56 > 10.2 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 1 9 acceptor 3 6 8 26 cation 6 17 18 19 20 21 22 rings 6 2 5 11 12 13 14 rings 6 25 27 28 29 30 31 rings 6 6 8 20 21 24 26 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042FEB7500000002 > 96.3335 > 66.009 > 10622 236 17413577695294214759 11991303 11 18044091250703466365 12156800 1 18120968068609126436 12166972 35 18057322993018586027 12645989 146 18340773735941646975 13540713 4 18201422676605122328 14114211 80 17836649617570163017 14347332 77 18411978070423014818 14556957 393 18115323261937999326 14674994 50 18340494343971366713 14681490 219 18265048218267875500 15198563 99 18410566298088381101 15276724 80 18339648931498955900 15444296 7 17970367947894133228 15483637 11 18410007698061402997 15876981 60 18334304157962554871 15927050 60 18120370960754594139 18365409 1 18263641767372718421 19311894 1 18338231544714566444 21133410 62 17754156615219634781 21344244 181 17695066596103175070 221357 26 18335698394805315310 244849 19 17559933516420974480 24771750 20 16746216039150607357 255183 451 18196931304670950639 3388396 114 17900564546299198724 3610482 184 17823721693394977950 4046055 25 18127403678271980095 4058900 60 17469322539252845109 513202 73 18410300206946526387 5171179 24 18342171211089113664 613672 6 17973155411997187457 70251023 43 18339357594918689642 > 608.76 15.48 7.04 1.27 13.48 6.35 0.2 -15.46 -4.71 -12.57 -2.81 -1.35 -0.41 -0.31 > 1305.847 > 335.8 > 2 5 10 $$$$