3045380 -OEChem-04192412123D 55 59 0 1 0 0 0 0 0999 V2000 8.0971 1.5450 -0.0712 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8108 1.5748 -1.8171 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 2.7967 -0.0869 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 -0.4009 0.3723 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1026 -1.2787 -1.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 -1.9180 -1.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 -1.2623 -0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 -0.8034 0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7555 1.3871 1.4665 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7916 0.6744 0.5233 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6064 2.8088 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2662 1.7493 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 0.5589 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1068 2.7344 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9673 -0.3670 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0393 -1.3633 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -1.7018 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 -0.8971 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -0.9697 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 -0.5410 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 -1.3993 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -0.9574 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -0.6970 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 0.3474 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -1.6311 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9774 0.4532 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -1.5252 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5799 -0.4832 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7852 1.5667 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 1.4421 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6174 0.2252 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5867 3.1996 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2537 3.4877 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1436 2.2582 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5398 1.3584 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 1.1415 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 0.0029 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 2.3515 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4217 3.7114 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 -1.5401 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 -2.7738 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 0.1785 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 -1.0968 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -1.5221 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.1004 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 0.5445 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -0.7617 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 -1.0782 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 -2.4938 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -2.0042 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 -0.3460 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 1.0922 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9147 -2.4639 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2950 -2.2558 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6361 -0.4181 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 3045380 > 0.8 > 1 106 172 238 63 209 228 49 55 30 78 36 234 47 123 156 167 233 249 69 53 43 221 171 163 135 202 224 66 152 220 174 147 217 243 83 46 151 154 127 142 250 91 16 184 74 102 246 226 70 34 62 31 8 89 245 29 212 223 169 73 185 22 242 82 150 188 64 248 170 14 109 139 186 57 120 193 39 33 158 93 38 232 235 181 214 51 168 231 204 110 203 236 199 61 189 176 21 19 95 182 68 52 114 198 121 75 227 132 239 229 76 113 215 23 85 144 141 79 112 136 237 65 71 50 128 20 208 225 191 41 211 155 11 96 222 125 177 143 72 140 192 81 166 247 60 32 157 17 4 216 134 230 108 42 88 129 56 3 138 44 111 122 159 86 119 97 40 10 9 5 84 28 131 210 107 58 116 98 148 161 90 13 101 195 145 92 45 118 175 15 126 179 197 59 164 218 104 80 100 130 26 196 37 103 153 99 241 48 77 35 2 183 219 12 201 124 190 240 205 133 160 178 200 105 162 173 137 244 117 54 27 18 146 94 6 187 206 25 87 149 213 7 24 180 165 194 67 207 115 > 29 1 -0.34 10 0.18 13 0.26 15 0.01 16 0.01 17 0.18 18 0.27 19 0.27 2 -0.34 20 0.27 21 0.37 22 0.37 23 0.1 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 1.16 3 -0.34 4 0.05 5 -0.34 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.34 7 -0.81 8 -0.84 > 7 > 9 1 7 cation 1 8 cation 3 4 5 15 cation 3 4 6 16 cation 5 4 5 6 15 16 rings 5 4 9 10 13 15 rings 5 9 10 11 12 14 rings 6 23 24 25 26 27 28 rings 6 7 8 19 20 21 22 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 002E780400000001 > 74.3849 > 48.928 > 10 15 18410016529183914131 10087517 78 18412543189746097861 10554248 39 17987790800752960278 10638233 991 18340203093849056256 10693767 8 12391525148573039332 10906281 52 18114194059476060118 11315181 36 18334291003322206511 11386260 185 14620788341274894354 11456790 92 18186514420045642264 11646440 116 15864069866998375486 11991303 11 15913039975626231829 12236239 1 18408600366133180523 125118 31 18408602548366541304 12539765 74 18411706474224708134 12645989 146 11024112066238472538 13167372 99 18410009918875817650 13668630 136 12391506482444333269 13673619 4 12540703617596284495 13782708 43 7997969059466676150 14211702 104 10953731180098611464 14251757 52 18343021116808484248 14251764 18 18409165536911423223 14347424 109 18187922838337144682 14849402 71 18114467871777622804 15183329 4 17988926673415270521 15198563 99 15625680353308472800 15276724 80 18260541208711090804 15461852 350 17846491561478343871 15604295 49 17916014841444809688 1577012 14 18411135839930715362 16989713 51 17058919143492994975 16994733 274 18409444812975713672 17686467 74 18337104692253022195 18927931 339 11891343041511531531 19841028 212 8285667294436773108 19958102 18 13110958729907981589 20281389 69 18408604742967995139 21130935 74 17822009804597604122 21424621 283 18334296465539302131 21521239 73 12247679370620323094 21521721 280 17530963596990000770 21792964 463 17968397662434986116 22122407 14 18337683026157215280 23081809 10 18410003356039799278 23522609 53 18334870432468823132 23569914 152 13753613183217594904 23576562 1 16772373214052777137 24771293 8 17895475938250930420 2747138 104 15213299699505769438 2748736 6 18201436926852864289 3178227 256 14779270804313665302 3663271 9 18259702311039988851 3711267 37 18114472266341732156 394071 54 17385723621498575934 397830 11 14996577251466273614 4073 2 18334580160967255674 4169191 19 18333446555967224503 44555599 121 18408041827432763092 445580 37 17775010085030122401 5104073 3 15647636573389986427 54039377 194 11023811913224315141 5470011 282 11743544497307578867 5758199 1 18040435503500925274 58083652 198 17531513339465052796 6328613 192 18411136939547708497 999808 66 10087628343812946597 > 550.08 25.66 2.57 1.41 9.25 1.65 -0.04 15.7 1.43 -1.08 -0.18 0.35 -0.11 -2.9 > 1192.044 > 305.5 > 2 5 10 $$$$