4489479 -OEChem-05251303223D 61 65 0 0 0 0 0 0 0999 V2000 -7.1269 -3.0112 1.1690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 1.6188 0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6065 -3.6283 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 0.8724 -0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 -1.3546 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 -1.2231 -2.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 -0.5359 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 0.2541 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 1.5504 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 0.3494 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9604 -1.8997 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 2.8083 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9987 -0.0278 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -2.3096 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2860 -1.3885 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.1738 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 3.5954 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 3.2515 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 4.8158 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 4.4719 1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 0.4808 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 5.2541 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -4.5760 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 0.1259 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 0.4674 -1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -0.2875 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 -0.2636 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 0.0779 -2.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 -5.8487 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0421 -0.6933 -1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 -0.4290 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5284 -0.5298 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3982 -0.7618 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9227 -1.4838 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1875 0.6875 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9993 -1.2155 1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2641 0.9557 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6701 0.0042 1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 -2.5928 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7679 0.6925 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3087 -1.7296 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 3.2680 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 2.6535 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 5.4247 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 4.8129 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 6.2041 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9307 -4.2139 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.7896 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 0.1387 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 0.7538 -2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 -0.5734 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 0.0702 -3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8494 -5.6497 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9184 -6.2573 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -6.6039 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 0.0773 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6717 -1.2500 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8841 1.4392 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3287 -1.9457 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7866 1.9053 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5084 0.2133 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 16 2 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 39 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 46 1 0 0 0 0 23 29 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 57 1 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 35 58 1 0 0 0 0 36 38 1 0 0 0 0 36 59 1 0 0 0 0 37 38 2 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > 4489479 > 1 > 1 124 163 143 14 118 19 74 149 85 83 52 59 76 102 77 64 24 16 66 37 87 108 130 158 97 96 133 28 93 45 89 168 26 160 44 15 42 121 61 20 142 157 22 128 144 99 155 148 98 75 138 81 132 53 127 54 67 95 88 114 152 106 140 141 110 31 40 32 17 63 41 86 101 55 131 57 48 79 136 10 105 139 90 33 36 104 123 147 29 119 122 38 151 169 129 62 12 109 9 167 27 56 113 111 125 156 30 80 71 126 161 68 34 5 39 47 145 115 91 134 137 103 21 166 25 46 65 107 84 94 8 164 153 78 49 146 58 72 50 100 82 120 162 112 116 165 159 154 23 150 70 11 69 43 13 35 51 60 3 135 18 2 4 6 73 117 92 7 > 54 1 -0.18 10 0.14 11 -0.15 12 0.05 13 -0.15 14 0.08 15 -0.15 16 0.81 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.08 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 3 -0.36 30 0.47 31 -0.14 32 0.03 33 -0.18 34 0.18 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.15 4 -0.23 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 8 -0.09 9 0.09 > 9 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 2 7 8 9 10 rings 6 12 17 18 19 20 22 rings 6 21 24 25 26 27 28 rings 6 32 34 35 36 37 38 rings 6 7 10 11 13 14 15 rings > 38 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0044810700000001 > 120.4022 > 45.777 > 10533779 1 16199042596662831017 10533779 47 18334868190991864579 11456790 92 18410007732500418841 11475781 23 14189586264666189789 12013929 2 18261108523131545237 12342043 65 18113330908071260557 12522641 24 18335137639648488049 13008946 62 16810973889503442356 13782708 43 17968086508537303735 15320294 125 17274816922259156527 15328829 1 17704078399758302571 15406563 185 16153709877503644825 15419008 47 17894901923660525140 15776043 110 18343584027363349603 16992779 147 18054788661529670105 19301679 30 18198061374964332390 19302320 297 18273218603722939095 21130935 74 18264492957197892963 21814621 53 18335140951542877873 3178227 256 18411135848721136078 397830 11 18043811103731310645 3991529 202 18338243670082457275 4403749 210 9654417450558599308 45377200 153 15864365679098180161 6058803 2 17414413289538425269 68570916 9 18127691737607401559 9831232 110 18113336401287706134 9962374 69 18268696363626579679 > 754.55 28.69 6.13 1.65 61.32 1.1 0.56 -22.78 -13.34 -16.91 -2.19 2.88 0.16 0.19 > 1664.299 > 405.9 > 2 5 10 $$$$