3494 -OEChem-04182401393D 51 53 0 1 0 0 0 0 0999 V2000 -0.7238 -0.5647 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -0.2703 1.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -1.1301 1.8436 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 -0.1773 0.0419 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8965 -0.1642 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0707 -0.9960 -0.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2093 -0.8413 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -1.1546 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 -0.7498 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 -0.1901 0.6226 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6425 -0.8690 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 -2.5950 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -2.1635 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 -3.2729 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2629 -0.9753 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 1.2443 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -0.6855 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 1.2754 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 2.2440 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 1.5888 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 3.5863 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 2.9310 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 3.9297 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 -0.5761 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 0.8749 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 -2.0638 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 -0.3240 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5243 -1.8864 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -1.1612 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -1.4821 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 0.2417 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 -0.6642 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -0.0213 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -3.0906 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 -2.6818 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 -2.3510 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3329 -2.1065 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -3.7426 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -4.0583 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 -1.9823 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3306 -0.4710 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2439 -1.0158 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 1.7980 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 1.1997 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 1.7025 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 -1.0839 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4675 2.0102 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 0.8409 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 4.3644 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 3.1990 -2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 4.9749 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 46 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 7 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 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 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 14 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 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 M CHG 1 4 1 M END > 3494 > 0.8 > 1 90 161 173 208 37 209 186 181 74 31 194 32 113 81 195 93 184 177 73 206 22 125 196 63 77 145 212 136 193 39 178 188 197 169 110 217 98 72 201 91 103 219 166 76 215 138 24 94 102 41 108 128 180 130 16 144 183 70 71 40 42 187 14 66 151 131 62 185 35 198 56 79 112 214 134 121 46 190 172 160 162 29 105 65 64 119 140 57 44 152 175 68 114 52 100 192 27 9 95 26 99 2 207 167 124 58 87 168 45 148 6 139 104 182 15 33 25 147 61 28 211 203 88 48 85 174 59 200 143 50 164 117 106 60 165 213 129 133 146 34 83 218 127 199 101 84 216 153 189 111 170 19 202 82 10 132 171 154 123 96 92 159 149 120 156 80 135 191 69 142 176 67 51 36 141 86 53 107 205 97 54 13 109 49 158 75 126 122 11 116 118 17 21 157 3 137 204 30 20 18 5 38 7 115 150 12 47 78 4 179 55 23 155 8 43 210 163 89 > 23 1 -0.43 10 0.48 15 0.5 16 0.5 17 0.66 18 -0.14 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 4 -1.01 46 0.4 47 0.15 48 0.15 49 0.15 5 0.5 50 0.15 51 0.15 6 0.28 7 0.5 > 7 > 7 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 5 4 5 6 7 9 rings 5 8 11 12 13 14 rings 6 18 19 20 21 22 23 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00000DA600000001 > 68.2342 > 35.53 > 10165383 225 17181420234304021720 10366900 7 17240766164597864723 10763959 59 18265891368505785581 10906281 52 18334301993879552216 11045515 52 18265337218185544470 12035758 1 18189600813313854552 12156800 1 17478644241882595525 12166972 35 18059565855337306209 12553582 1 18341041905057005038 12617007 42 18410862023059814454 12788726 201 17975415711757483338 13004483 165 18197211439295858094 13009979 54 17845670152565599643 13134695 92 18412824668495263764 13149001 5 18114194067733679074 13533116 47 18339361976650559767 13590594 115 18266188240159693041 13681431 1 18409735071197207384 13899415 180 18266441140676486310 13911987 19 17972351549387688430 13955234 65 18268155425411964963 14251757 5 17903352606981063981 14347329 18 16373522932147487917 14713325 29 16015545383611123532 15210252 30 17968385524571765340 15238133 3 17389082466017534973 15664445 248 18201455644636702718 15806764 133 18113612362058457261 1601671 61 18411412934573482020 17357779 13 18266725901234340612 17492 89 18341889749334960207 17818456 19 17632020728479457193 1813 80 18339638936888622354 18186145 218 18040708191296054715 18335252 114 18195798576098352005 18785283 64 18190466145553588360 19078846 21 17969488330291673033 20600515 1 18187635878454783402 21285901 2 17769941173033052774 21365058 113 18336846198902417183 21503847 285 18334293154662666545 21524375 3 17467338359008992520 21641784 216 18045805411475516182 221357 26 18262235522027932141 22149856 69 17983576588429721019 2255824 54 18341610468511199982 23419403 2 17537953179644267964 23558518 356 17975965785182900794 23559900 14 18408321095207733971 23566358 27 18267590276630811031 238 59 18193846065788136478 25222932 49 14684068705064253127 266924 78 18052849075408759354 283562 15 18047477725591123906 312423 11 17987796440588338463 340366 18 18202844336175349255 350125 39 17832717046839927970 4409770 3 17473821727942703036 46194498 28 18187088394499376655 474 4 18118673551261860009 5281201 14 18409168822772206375 57262259 84 17979923705125263726 5895379 119 17631470993945785561 6049 1 17821717339357829303 621550 5 17968387732095154903 6287921 2 18190181380969636935 633830 44 18260822722769501707 6442390 28 17545900672389672907 6443956 14 18412826876388177916 6823239 73 16588595309058276749 70251023 43 18410562986510697015 7164475 11 17904204729041222614 7364860 26 18340485676811284628 7399639 24 17614858734580331323 7495541 125 17968386713950976699 81228 2 18046356232304194792 84936 182 18056478593335947009 9971528 1 18271516524820006434 9981440 41 17764297736377605825 > 450.74 8.47 4.11 1.49 11.93 3.52 -0.07 -4.71 1.1 -5.45 0.62 0.16 0.17 0.28 > 950.804 > 254.7 > 2 5 10 $$$$