68856718 -OEChem-04182405383D 50 54 0 0 0 0 0 0 0999 V2000 -7.2441 -2.4095 -1.3841 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -2.6019 -1.0613 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 1.4173 1.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 -2.6298 -0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 3.4696 0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 -0.7957 0.7112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 5.8119 -0.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 2.5064 -0.2554 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 -2.5368 -0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 4.8033 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 3.3982 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 5.8794 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 4.4783 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 0.5062 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 -1.4678 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 -0.5556 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -1.3816 1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 1.5186 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 0.6856 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -2.7997 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -1.7183 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -0.9919 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 -3.2098 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 -2.3215 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -1.2680 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -1.8700 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 -1.7628 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 -1.0250 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6847 -1.1502 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 -1.9790 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 4.8590 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 5.0093 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 3.5102 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 2.4166 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 5.7749 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 6.8674 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8428 4.4418 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 4.2854 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 6.5039 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 2.5434 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -0.7208 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -2.3004 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6719 1.6065 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 -3.5058 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 -0.3102 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 -4.2383 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5423 -2.6637 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 -0.6029 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -0.4180 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5207 -0.6545 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 39 1 0 0 0 0 8 18 1 0 0 0 0 8 40 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 M END > 68856718 > 1 > 1 119 117 149 151 103 73 113 56 17 67 37 55 135 40 134 115 142 8 57 100 24 10 42 124 148 136 48 59 75 64 108 150 85 138 71 139 111 94 114 121 28 137 33 123 116 79 152 51 126 104 131 22 89 65 27 133 14 125 106 76 7 143 109 118 80 84 82 34 132 77 92 19 49 70 120 107 58 83 52 90 3 5 15 78 63 87 129 99 141 145 147 23 4 36 60 20 38 93 95 50 13 97 68 62 31 91 144 128 29 41 61 81 88 105 66 146 35 72 102 112 122 47 86 110 43 9 45 30 26 2 98 32 25 44 18 16 54 12 127 130 11 69 6 46 140 74 96 101 21 53 39 > 39 1 -0.12 10 0.27 11 0.27 12 0.27 13 0.27 14 -0.24 15 -0.15 17 0.44 18 0.71 19 -0.15 2 -0.08 20 -0.15 21 0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.04 28 -0.15 29 -0.15 3 -0.57 30 0.16 39 0.36 4 -0.02 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 6 0.05 7 -0.9 8 -0.42 9 -0.41 > 7.2 > 11 1 3 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 2 27 28 29 30 rings 5 4 9 21 25 26 rings 5 6 14 15 16 19 rings 6 15 16 20 22 23 24 rings 6 5 7 10 11 12 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041AAB8E00000001 > 40.6764 > 55.914 > 10675989 125 18118136972840478116 10763959 59 18334850663219610783 11093857 51 17547566437154785209 11386260 185 18268132323452949031 11578080 2 17988634156968991090 12156800 1 17831617221199187231 12166972 35 18272653497938957131 12788726 201 18260269603706324458 13590594 115 18409738348125450825 13692114 37 17618763787406867513 138480 1 15095078718437958041 14289585 56 18272076172424119671 14341114 328 11530478964855696066 14556957 393 18045532805601328398 14681490 219 18408888438443168118 15081414 286 18265901439333403257 15082195 135 17907567374949032719 15183329 4 18342742922565140087 15198563 99 18338525135809870268 15210252 30 17896043320210057580 15400415 2 17113537577108689253 15420108 30 17187265307121975960 15439362 3 18050565437683022745 16988056 13 18265047123199330541 16993438 75 17974861566460463465 17138139 8 17549787054983558693 18335252 114 18410283728022168743 18365409 1 17976264538654710269 19301676 85 16253085541771007094 21133410 90 17489296452925916705 21285901 2 18059028185139805790 21344244 181 17047116624190627862 21860390 5 18123189271007131653 221357 26 18335417976126887007 23522609 53 17484546760848150827 23559900 14 18266456693064717475 23576562 1 18197499743270810415 24771750 20 17322970295996094125 3103668 31 18264488382646233813 340366 18 18130226085364772207 376196 1 17325475005069546585 4066623 53 18409165536969634356 4353968 344 18267606684391748190 4394409 98 17250360739301761076 7164475 11 18264776467788537738 9658208 31 17836352758336498880 > 586.46 12.62 7.76 1.27 12.24 18.55 -0.11 -18.22 5.55 1 1.48 0.19 -0.41 0.12 > 1264.714 > 325.8 > 2 5 10 $$$$