67247239 -OEChem-04262412013D 40 42 0 1 0 0 0 0 0999 V2000 -0.8716 -2.4421 0.0134 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 1.9224 -1.0178 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -0.0939 -0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 1.2388 0.4626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -0.2140 -0.7467 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -2.4712 -0.5014 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 1.1675 -0.7249 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3429 0.0789 1.2769 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3847 -0.8462 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 2.0026 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0625 0.8751 -2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 -0.6772 1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 -0.7583 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 -1.2187 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 -0.8953 -1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -0.2238 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 1.1666 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 -1.0018 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 1.7791 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -0.3894 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9437 1.0010 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 1.7616 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 0.4311 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 -1.6155 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -1.3495 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 2.3753 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 2.8844 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 1.8369 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 0.2877 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 0.3114 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 1.8086 -2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1563 -1.0436 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -0.0346 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3538 -1.5406 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -0.2441 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -1.7993 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 -2.0860 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 2.8616 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5510 -0.9951 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 1.4779 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 28 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 67247239 > 0.8 > 1 219 110 172 206 183 155 46 196 123 62 74 171 190 195 197 115 53 130 106 192 83 85 149 134 165 181 142 175 191 86 90 39 210 126 214 58 151 84 60 64 72 54 27 14 78 121 203 40 135 120 138 69 208 94 109 68 93 96 55 166 199 118 169 37 194 33 133 150 193 212 211 218 127 22 202 49 67 102 154 119 128 56 125 158 12 82 201 189 157 116 15 186 167 159 148 161 143 139 61 70 117 107 112 108 98 31 179 87 146 122 24 200 89 147 101 220 104 97 17 71 182 7 170 213 76 174 111 21 137 51 92 26 129 177 124 77 16 48 44 180 105 168 59 176 204 28 34 178 187 103 52 35 173 145 144 188 88 160 50 91 66 198 131 73 141 45 13 25 32 207 163 216 184 217 156 57 5 209 114 80 75 81 4 113 136 99 3 42 19 20 43 18 47 79 36 162 29 30 6 152 140 63 38 65 95 205 11 132 8 215 100 185 10 9 23 153 2 41 164 > 24 1 0.18 10 0.27 13 0.46 14 0.34 15 0.32 16 -0.14 17 0.19 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 28 0.36 3 -0.82 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 5 -0.57 6 -0.51 7 0.37 8 0.27 9 0.37 > 4.2 > 7 1 4 cation 1 4 donor 3 3 5 13 cation 3 5 6 14 cation 5 1 5 6 13 14 rings 6 16 17 18 19 20 21 rings 6 3 4 7 8 9 10 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 04021C8700000001 > 40.5 > 35.748 > 10319926 262 18113900403528765690 10498660 4 11600005466235926652 10692045 39 17916856925512088002 12403259 118 18187082849717878125 12403259 415 18410860932127558790 12596602 18 17022902367543938640 12616971 3 17131548345293925326 12633257 1 18337107977154099364 12670546 177 12535342394102783602 12839892 36 17894635850884982475 12892183 10 17531516629710649112 12925494 130 18051417267142639449 13533116 47 13840563877370794093 13544653 18 11891335339670032854 13583140 156 17458891682992881559 13675066 3 17894906304869648246 13914758 101 15285348515121115431 14178342 30 17968948461714027141 14251764 30 15647606741206733666 14251764 75 17842556529221496920 14341114 176 18186805785666954960 14366163 111 14189578524491427162 14790565 3 9148691558362688103 15183329 4 7853585582644235987 15188451 53 16588300626925268907 17870717 6 9583518724696620145 1813 80 13840266949086441078 18186145 218 18202007599004561798 18222031 100 13551191112621599434 18785283 64 18198068182107974713 193927 3 13117999972518068648 20281475 54 10881394310154317758 20645477 56 18341896281320438183 20715895 44 18268707199855817745 20871999 31 11959726079735498671 21033648 29 18334566911266784868 21401589 2 17987788739268533962 21637258 2 14706918532859566552 21792934 111 18187939327191243945 22079108 93 18059581312634532171 22849339 104 12679166237815988941 22950370 63 10665228103366373622 23559900 14 17970641679414022095 23596394 208 9799688182120614106 2838139 119 15913037730012093008 2871803 45 9295291642753097580 3004659 81 11671515452075925516 312425 83 14189035365974198480 3472631 163 15841550786197721457 4259306 186 11169907273673858656 4280585 95 8858786660699319928 4463277 69 12324243875299399994 474 4 18060699476935769098 49207404 50 18335712632173294235 495365 180 17275390898084755350 5104073 3 18264500481795564131 543368 44 15626213633311106369 57724786 102 18131069389983231152 58807428 26 18334856125695740378 6328613 192 18412543237476132140 633830 44 17846501404741591182 6913067 236 18187080668259438319 7097593 13 18114168783756780498 7808743 9 18124601035933213212 94968 8 10953460726366119406 960060 61 9079116644093440970 > 408.82 12.06 2.22 1.56 0.65 0.33 -0.07 -4 6.67 -0.14 -0.21 0.56 -0.17 1.01 > 850.842 > 235.8 > 2 5 10 $$$$