42989049 -OEChem-04232405473D 62 65 0 1 0 0 0 0 0999 V2000 -4.9759 -1.1377 0.3265 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 -0.2834 2.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -2.3918 -0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0462 -1.3036 -0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 -2.0698 1.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 -1.8866 -1.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 -1.6093 0.9121 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 -0.5091 0.7064 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 1.7409 -2.1598 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0345 0.4763 0.9472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -2.0257 0.1561 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 0.2358 1.7179 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3740 1.6715 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 1.7631 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 -0.5614 1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 2.0603 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 -1.6025 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 -2.5909 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 2.0401 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 1.5717 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 2.3455 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.1262 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 2.2920 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 -1.1913 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 0.8942 1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 1.5611 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.6273 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 2.5994 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 2.5725 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 -1.5833 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 -0.8436 -1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -1.2794 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4789 1.9484 2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9120 1.7377 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -0.8875 -2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 0.1590 2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 2.1951 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 2.1986 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2698 -0.2875 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 -3.5346 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -2.7639 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 1.3360 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 1.6590 -3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 2.3720 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 2.2692 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 0.0362 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 1.2745 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 2.5123 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 1.3198 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9114 2.8192 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 -2.2594 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 -1.8531 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 2.7698 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 -0.5358 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -1.2867 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7188 2.8924 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3831 1.6006 3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7246 2.1685 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4335 0.8309 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2782 1.9974 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1946 2.5438 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -0.6152 -3.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 6 22 2 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 39 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 43 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 22 1 0 0 0 0 11 27 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 20 42 1 0 0 0 0 21 28 1 0 0 0 0 21 44 1 0 0 0 0 23 29 1 0 0 0 0 23 45 1 0 0 0 0 24 30 1 0 0 0 0 24 31 2 0 0 0 0 25 33 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 34 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 30 2 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 53 1 0 0 0 0 30 52 1 0 0 0 0 31 35 1 0 0 0 0 31 54 1 0 0 0 0 32 35 2 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 42989049 > 1.4 > 2 194 84 192 227 128 45 42 189 12 215 164 38 15 51 196 226 76 220 123 80 198 200 204 28 59 117 209 23 18 92 133 111 134 232 69 201 217 224 89 172 77 62 214 137 106 157 49 17 53 171 72 47 115 143 241 19 88 177 170 58 173 57 223 206 78 174 52 93 113 169 233 124 234 236 56 162 61 74 105 151 240 158 165 159 54 125 102 83 24 184 103 229 126 81 79 175 73 179 132 32 64 116 97 114 44 237 20 90 180 242 176 221 31 216 140 168 75 16 70 197 239 91 222 43 154 161 155 30 148 207 146 191 68 152 1 108 67 231 26 186 37 230 190 110 127 153 199 9 94 167 182 142 39 33 225 218 145 131 181 156 85 213 48 118 22 183 87 147 187 65 50 27 66 141 11 178 112 228 55 211 119 205 150 86 63 188 34 122 100 41 101 35 210 135 29 95 121 136 5 107 71 130 25 104 160 129 202 195 138 149 235 203 185 166 212 36 10 21 7 99 60 208 219 14 109 193 82 163 144 6 96 120 4 139 238 40 8 98 13 3 46 > 44 1 1.45 10 -0.85 11 -0.55 12 0.36 13 0.18 14 -0.18 15 0.57 17 0.69 18 0.36 19 -0.15 2 -0.57 20 -0.3 21 -0.15 22 0.57 23 -0.15 24 -0.01 25 0.36 26 0.36 27 0.12 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 35 -0.15 39 0.37 4 -0.65 42 0.15 43 0.27 44 0.15 45 0.15 5 -0.65 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 62 0.15 7 -0.42 8 -0.73 9 0.03 > 10.6 > 13 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 5 7 8 12 15 17 rings 5 9 14 16 19 20 rings 6 16 19 21 23 28 29 rings 6 24 27 30 31 32 35 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 028FF5F900000002 > 59.9925 > 66.084 > 10439779 11 18272376326599215665 10674148 151 18269289001375367020 11828532 37 16844159250942502359 12156800 1 17413342112179223948 12422481 6 18339642239649888293 12633257 1 17967246533224971547 13692114 37 17832705669794353773 14114211 80 18044953500217173566 14394314 77 18413389856354467681 14840074 17 18408325479651989700 15001296 14 18261391199729057369 151778 21 17607524927629944828 15721738 202 10953745474155831085 16112460 7 18193838378261764224 20511986 3 18201426008755964713 20739085 24 18334018297787363308 21033648 29 18129924741731966459 23559900 14 14129065828689867887 338550 245 18408324354460339564 3459 110 18113334232893126079 392239 28 17967807245574330091 4144715 1 18336839645046931187 460360 51 18261387815547821741 513532 50 16415202221767382356 > 669.88 13.59 3.51 2.37 12.53 0.38 -0.12 0.41 -4.67 -0.97 0.38 0.34 0.62 -1.83 > 1428.795 > 374.8 > 2 5 10 $$$$