24794525 -OEChem-04252411083D 53 57 0 0 0 0 0 0 0999 V2000 1.7410 -0.0475 2.6985 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 1.2036 -1.3165 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 0.1588 1.2090 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6384 -1.9515 1.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4598 0.0646 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1939 -1.2992 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 -0.8088 0.3366 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 -0.8883 0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -3.0920 -0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0505 2.3779 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1530 1.7485 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 2.0785 -1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7961 0.2611 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 0.5802 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -1.7851 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -1.4525 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -2.7752 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 -1.6906 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 -2.9173 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 0.5393 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 -3.6008 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 -1.3665 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2606 0.8940 1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 1.5299 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 -0.3196 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 2.2389 2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 2.8748 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 3.2292 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 0.3947 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 -0.0649 -1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 1.3634 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 0.9040 -2.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 1.6181 -2.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8451 1.9782 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2037 3.4606 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4777 2.2714 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1692 1.8761 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6766 2.4386 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9105 2.6261 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5607 -0.2821 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 -0.1270 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 0.4400 -1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0820 0.0502 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 -1.9408 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 -3.8181 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 -4.6484 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 2.5145 3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 3.6456 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 4.2764 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -0.6137 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 1.9194 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 1.1012 -3.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 2.3723 -2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 29 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 44 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 15 2 0 0 0 0 9 21 1 0 0 0 0 10 11 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 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 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 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 33 1 0 0 0 0 31 51 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 24794525 > 0.8 > 1 122 57 136 186 127 205 132 116 83 177 203 199 37 16 185 121 9 129 196 99 39 72 167 152 165 195 198 11 102 138 60 59 126 179 183 188 176 117 110 36 154 161 33 25 4 38 21 63 70 76 24 200 92 184 55 84 58 168 87 194 158 191 105 52 174 67 197 208 142 172 180 169 90 178 81 15 166 5 28 118 204 96 131 135 20 150 193 151 80 98 171 123 107 181 114 153 88 32 74 173 54 201 7 144 100 65 62 182 12 77 143 73 47 82 53 141 159 147 93 97 157 17 3 206 106 104 14 148 146 8 48 119 26 108 156 18 115 35 207 187 78 86 202 56 27 75 140 30 112 51 66 23 189 95 44 2 170 45 130 139 34 42 163 31 46 6 175 149 103 68 91 133 10 160 164 13 29 50 71 134 125 79 109 120 113 124 101 190 49 155 85 89 22 94 145 162 40 64 19 61 128 192 41 137 69 43 111 > 39 1 -0.19 13 0.27 14 0.27 15 0.72 16 0.11 18 -0.24 19 -0.15 2 -0.19 20 -0.02 21 0.16 22 0.57 23 0.19 24 0.19 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.19 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.51 7 0.33 8 -0.57 9 -0.62 > 6.2 > 8 1 4 acceptor 1 6 donor 4 6 8 9 15 cation 5 7 16 17 18 19 rings 6 20 23 24 26 27 28 rings 6 25 29 30 31 32 33 rings 6 5 10 11 12 13 14 rings 6 8 9 15 16 17 21 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017A559D00000001 > 92.0324 > 40.715 > 11273773 38 18337392643713932957 11578080 2 18268146651063323832 12422481 6 17531239526488426564 12788726 201 18201446822378672344 13690498 29 17911811471940183991 13726171 33 18262532488361465632 13944108 23 17980199682840052717 14114211 80 18270696281310157575 144659 39 16878769497156050797 14790565 3 18339085895535769509 15081414 286 18200039439020787251 15238133 3 18410008849508368154 1601671 61 18410853252683815835 18608769 82 18336271232453726267 19319366 153 18040428871897581291 20642791 105 17833538004089490282 20691752 17 17682942642403969986 20715895 44 18261108513581560462 20764821 26 18265873882854913205 21033648 29 18272357699113997779 23559900 14 17774161348000629648 3493558 16 17096671943951156421 350125 39 18339366374670826803 46194498 28 17416125220405569055 465052 167 9943803387350056492 508706 21 18268701891560576159 513532 50 17561068211787556253 70251023 43 17270900341550682023 7808743 9 18333735740906382711 > 626.53 12.22 3.83 1.89 11.22 1.44 0 -6.74 -3.86 1.87 0.26 -2.11 -1.24 -0.18 > 1395.472 > 334.1 > 2 5 10 $$$$