68781830 -OEChem-03292408263D 59 62 0 0 0 0 0 0 0999 V2000 7.9434 3.3177 -0.7425 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5454 1.7591 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6441 -0.6961 -0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 0.0153 0.3598 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 -1.0216 -0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 0.3116 -0.5191 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -1.9326 0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -2.8388 1.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 0.0206 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 1.0560 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -0.5864 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 0.5189 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -1.0652 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -0.4418 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 -0.5063 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 -0.8763 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5654 0.6663 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 -1.7384 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8448 0.6066 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 -1.7980 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3958 -0.6255 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 0.4596 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 -1.7507 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -0.5746 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8170 1.6523 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 -0.4086 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8248 2.5484 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1830 1.8251 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9276 0.7938 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1339 -1.9941 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1183 3.3034 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 0.5114 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 1.9350 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 1.4105 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -1.4240 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 0.1701 -2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 -0.2641 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 1.3433 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 -1.4068 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -1.9351 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 0.2595 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1734 -1.4049 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5308 -1.8989 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 1.6262 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -2.6590 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 -2.7889 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 2.4669 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9141 -1.1890 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 -3.0091 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 -3.6572 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9224 1.9183 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 3.2558 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9897 0.9128 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1379 -1.8626 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2391 -2.6253 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5261 -2.4678 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0475 3.9395 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9459 2.6072 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3577 3.9294 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 43 1 0 0 0 0 6 16 2 0 0 0 0 6 22 1 0 0 0 0 7 16 1 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 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 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 68781830 > 1 > 3 114 40 156 145 96 110 104 127 87 38 116 25 99 21 177 107 168 115 141 68 173 135 154 160 157 49 70 85 23 15 176 44 101 139 108 165 8 89 10 151 112 166 172 50 45 72 111 63 138 150 67 86 93 58 20 132 175 174 118 167 28 64 133 95 31 113 52 98 80 74 130 56 13 122 124 84 55 26 140 81 16 178 159 33 131 148 66 61 41 22 125 117 121 120 158 153 170 5 11 119 90 30 18 94 83 51 43 57 126 60 27 109 29 169 9 102 6 147 134 171 161 54 155 36 14 100 163 53 144 137 79 73 142 82 136 164 105 34 149 59 4 39 97 17 71 24 47 76 19 103 152 92 42 12 48 146 162 37 128 62 129 88 65 7 1 75 32 106 35 69 2 46 77 91 123 143 78 > 36 1 -0.18 12 0.27 13 0.27 14 0.41 15 -0.14 16 0.72 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.31 23 0.41 25 -0.15 26 -0.15 27 0.28 28 0.18 29 -0.15 3 -0.36 30 0.28 4 -0.81 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.87 50 0.4 53 0.15 6 -0.62 7 -0.62 8 -0.9 9 0.37 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 8 donor 4 5 6 7 16 cation 6 15 17 18 19 20 21 rings 6 22 24 25 26 28 29 rings 6 4 9 10 11 12 13 rings 6 6 7 16 22 23 24 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0419870600000003 > 103.6962 > 50.782 > 10835480 77 18113620135653876456 11181472 205 18269564849222018288 11315181 36 18335138718223206231 11719270 70 17989205915183684230 11991303 11 16271922761413053540 12082328 90 18413387636240555503 12236239 1 18411419505419978690 125118 31 18410859858744943848 12539765 74 18201447947607279046 13533116 47 18040716923260363234 14251764 18 18410855477397766911 14347424 109 18333729083939072042 14394314 77 18260832570760473873 15183329 4 15574712491101353339 15276724 80 18260544481096498573 15461852 350 17917993914696765783 15554971 5 18410007732410546224 1577012 14 18412266116804618169 16120349 18 18261387905726193668 16989713 51 17059480968370271271 195137 175 18341899580314413377 21130935 74 18187087243132215010 21150785 3 18201438112137074991 21298829 104 18334580122664983625 22224240 67 18040432231231646394 23559900 14 18263359351923912545 23569943 247 16951676979233204635 23576562 1 17274246374862567921 24771293 8 18187087282145369972 255183 451 18195532494458717678 3663271 9 18408323284886674475 4073 2 17968382350591174098 4169191 19 18411139134497757037 444735 82 18187931733336130396 44880568 143 18271816674789741749 4625314 4 18412829079980765934 6328613 192 18409167718659734129 99344 41 18411981334392411863 > 603.19 29.51 2.9 1.11 4.19 1.76 0.08 11.68 1 0.85 -0.29 0.49 -0.15 -3.76 > 1285.766 > 336.6 > 2 5 10 $$$$