67124555 -OEChem-04272400563D 45 48 0 0 0 0 0 0 0999 V2000 9.8512 -0.4010 -0.1678 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 -1.5123 -0.6478 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5396 -0.2892 0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 2.3719 1.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 1.9565 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 1.0234 -0.1908 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 0.1136 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 0.0441 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 0.2090 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9665 -0.8483 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8294 0.5272 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 -0.1560 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 0.2525 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -0.4841 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 0.5766 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -0.6190 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 0.4418 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 -0.8073 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 -0.7073 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2049 -1.4979 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9738 1.2769 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3215 -0.7329 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2098 0.6366 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 -0.7552 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 -0.5644 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 1.5921 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3914 -0.6603 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4906 -0.4695 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1361 -0.5175 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0149 -0.3269 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0963 1.2831 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -0.8472 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 1.0421 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 -1.0846 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1427 0.8210 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 -1.8216 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2997 -2.5668 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8978 2.3473 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2896 -1.2162 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0893 1.2155 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 -0.8669 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -0.5254 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8810 -0.6992 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0579 -0.3584 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 3.2560 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 26 1 0 0 0 0 4 45 1 0 0 0 0 5 26 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 20 2 0 0 0 0 11 21 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 3 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 M END > 67124555 > 0.8 > 1 68 19 18 88 11 149 131 84 144 83 76 103 137 119 110 125 129 150 109 75 126 71 138 91 86 133 65 104 112 98 23 69 13 130 99 124 106 60 107 141 43 62 29 63 122 132 127 26 59 28 111 89 51 74 87 143 66 52 24 64 108 34 77 135 44 102 45 105 155 153 73 57 4 115 35 154 10 123 37 134 40 48 114 41 39 78 55 25 100 42 136 92 58 121 95 54 17 116 5 94 148 30 7 128 81 27 113 36 146 140 97 8 46 47 61 82 118 16 49 80 20 101 139 90 38 53 145 151 93 2 117 14 120 21 3 142 67 56 79 72 12 70 152 85 50 96 9 32 31 33 147 22 15 6 > 43 1 -0.18 10 0.04 11 0.23 12 0.08 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.18 19 0.03 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.71 27 -0.15 28 -0.15 29 0.18 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.57 6 -0.57 7 0.03 8 0.2 9 0.46 > 6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 26 anion 5 2 6 8 10 11 rings 6 10 11 20 21 22 23 rings 6 19 24 25 27 28 29 rings 6 7 12 14 15 16 17 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 04003D4B00000001 > 91.5228 > 45.803 > 10 15 14405186174866334351 10050765 1 17898860307238172555 10076449 9 17167861954431580133 10299344 5 18187364329179258599 10674148 151 18412823599006631467 10883706 142 13118000007837798672 11135926 11 18272362063049216631 11315181 36 11386364834559593951 11719270 70 17346883338144229247 12089408 11 18040434377950227803 12236239 1 18335420180288582781 12664476 115 17748824107708675965 12741549 16 18409162209051033028 13885169 127 17988926643978110217 14251764 18 17749107777017723675 14251764 46 18412263934597390823 14933364 13 18412544328007292325 15131766 46 17698714045287682984 15183329 4 18410015424659952714 15247644 1 17385722483037610890 15328684 2 17897152538269192641 15419008 47 17560510733760361816 15510794 2 17704073992763407662 15849732 13 17418089919536752292 16120349 18 17023188249810761844 16728433 110 17095525119216842388 1754911 235 12829206685294767195 19301679 30 17916308226243804166 19315958 150 16773795905628179758 20771845 171 18113911416938548174 21150785 3 16225766315440436831 21267235 1 18335138687182762092 21792934 111 17060615599106823673 21792961 116 17132116797685774873 232437 2 18333449825207813810 249057 3 18342455962777198023 335352 9 17530967994862334174 335507 130 18342175583850818711 33684 2 14851605475086620438 4073 2 18114465677571405027 45377200 153 16153718665148436817 4625314 4 11674887696944919811 5219985 9 17822008705138372837 5283156 175 17346883346775893442 67123 10 18334858320581640910 9663363 56 15697997422762031346 > 579.94 34.14 1.42 1.11 18.29 0.49 -0.07 -5.89 0.17 0.46 0.02 -1.29 -0.06 -0.28 > 1255.822 > 318.1 > 2 5 10 $$$$