56479567 -OEChem-05052414413D 62 64 0 1 0 0 0 0 0999 V2000 3.7608 3.7753 -0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -3.2610 -0.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 2.4370 -1.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 2.6308 1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 1.7120 0.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -2.1737 1.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 3.4765 0.2618 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -2.7505 0.9677 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.7527 0.1082 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9883 -0.6299 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 0.4572 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2784 0.7067 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 1.8766 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -2.0552 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 2.7193 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 2.4723 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 3.6532 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -2.7811 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 -3.2567 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 2.8786 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 -3.8765 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -3.1360 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 2.8238 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -4.3756 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9649 -3.6351 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -4.2548 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5313 2.2764 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 -4.7878 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9036 2.1599 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9893 1.5908 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0732 1.7206 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5726 2.3596 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 -0.7566 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 -1.4506 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6030 -0.7145 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 0.4827 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 0.3947 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 0.8062 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 0.7263 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 1.9330 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9512 2.8160 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -2.0948 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -2.9151 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -1.8038 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 2.3269 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 1.5649 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 4.5709 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 3.8182 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 3.8046 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -2.3121 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 -4.0072 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -2.6545 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 3.2299 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 -4.8550 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -3.5331 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 1.8737 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 -4.0123 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0951 -5.6507 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9316 -5.1242 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0063 1.1367 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0918 1.3897 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0041 2.6765 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 20 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 49 1 0 0 0 0 8 18 1 0 0 0 0 8 19 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 14 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 56479567 > 1.2 > 1 191 96 117 58 29 81 154 102 110 164 226 153 71 233 85 217 3 131 135 146 196 198 194 91 145 13 50 162 101 129 193 31 33 44 171 49 116 167 108 181 42 83 34 105 79 69 30 189 86 87 220 180 113 160 183 56 186 148 176 8 207 23 228 20 7 202 223 219 169 147 18 35 211 24 53 232 144 22 103 200 46 75 201 66 188 142 165 231 130 197 185 64 137 73 118 43 9 76 98 14 174 199 187 61 182 214 203 89 112 32 37 216 92 213 229 104 127 161 155 175 209 88 170 190 39 55 234 237 114 235 143 115 215 163 97 45 48 57 4 236 227 204 222 192 36 120 40 156 124 38 121 206 178 119 150 152 134 111 208 25 41 68 80 77 224 21 100 140 151 173 177 159 195 122 82 158 184 62 133 179 47 126 52 93 139 225 90 138 221 107 59 136 218 99 5 123 109 65 2 168 95 84 72 128 78 212 205 210 106 19 172 70 94 166 157 60 63 12 132 6 16 141 26 125 10 149 11 15 230 74 28 51 27 67 54 17 > 41 1 -0.57 11 0.3 13 0.3 14 0.3 15 0.57 16 0.06 17 0.3 18 0.69 19 0.12 2 -0.57 20 0.62 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.14 27 -0.11 28 0.14 29 0.09 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.28 44 0.37 49 0.37 5 -0.66 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 -0.73 8 -0.55 > 13.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 1 8 donor 5 4 29 30 31 32 rings 6 19 21 22 24 25 26 rings 6 5 9 10 11 12 13 rings > 32 > 0 > 1 > 1 > 0 > 0 > 1 > 6 > 035DCF4F00000001 > 57.3524 > 50.797 > 10049733 57 18261976072007357043 10305334 12 18343302574636851541 10316853 100 18335988562547633928 10864689 126 18122352280807787919 13165054 54 17606651688060273418 13347071 3 18269837683020032343 13383661 66 17339284412170480390 1361 2 18337955567385607521 14681490 219 17978788244605713918 14918310 93 17822849754820314861 15264996 74 18272082855239977731 15320467 1 18338232652752416041 15483637 11 18337107994117443833 15538507 32 18196098750317976087 15927050 60 18411136948517301735 15968369 153 17913750980608023975 161222 619 18265910059876007507 20764821 26 18335691758864136370 21057603 10 17989211447381221649 21133410 62 18043516227697046981 21133410 90 17560791152691439288 22019808 50 18195837221955755603 22019808 53 18116158943301855179 463206 1 18411412921398845572 57676310 18 18339355388149660883 636783 129 18196672713738871129 653340 110 18052246599077339912 6609424 69 17612919088652794699 > 615.14 15.82 8.54 1.17 3.79 6.57 -0.02 -11.23 0.58 7.98 -1.33 0.57 0.45 -2.16 > 1281.87 > 345.4 > 2 5 10 $$$$