69246683 -OEChem-05082413273D 45 47 0 0 0 0 0 0 0999 V2000 -0.7556 2.5129 0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 -2.2232 0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 -0.8606 -0.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 0.1546 0.2931 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9437 -0.8447 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6315 -0.1775 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6650 -1.4536 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 0.8110 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 -0.4231 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 1.0990 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0346 -1.9011 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 0.3494 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 1.2907 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 0.6283 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 1.3619 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 0.8064 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 -0.9801 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 -0.5042 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7397 -0.2020 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 1.6014 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 1.0951 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5367 -2.1405 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3103 -0.0753 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3798 -0.9404 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5188 0.3498 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8623 -1.8375 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3437 -2.3093 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2599 1.2100 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7712 1.6567 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 0.3603 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -0.9385 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 1.7771 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 1.7382 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7250 -2.6993 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2709 -2.3564 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9536 -1.4553 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -0.2505 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 -0.3182 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -0.4552 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 2.4475 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 -1.1497 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 2.6216 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3453 1.7047 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7827 -2.9179 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1070 -2.3281 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 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 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 69246683 > 0.8 > 1 79 21 94 87 153 25 46 172 16 77 7 105 176 159 103 189 183 53 187 138 131 98 114 17 150 155 11 197 156 99 196 80 65 63 52 68 198 76 193 185 163 2 191 136 3 29 40 115 89 181 67 134 86 83 165 45 164 35 27 36 143 126 32 170 31 145 119 192 47 82 73 57 97 195 23 96 61 169 151 37 70 28 168 64 19 121 118 22 15 54 107 140 188 42 49 20 149 13 81 43 9 59 146 24 130 10 55 95 14 91 34 90 167 110 160 50 186 180 75 178 4 102 72 60 157 108 5 6 201 162 120 116 147 173 66 128 104 39 106 44 152 144 182 26 113 117 179 8 190 12 133 166 33 174 69 18 78 132 184 129 161 154 139 127 171 58 194 100 30 124 177 93 199 122 62 111 92 141 41 175 123 137 48 71 135 200 56 148 109 125 51 101 74 84 38 85 142 112 88 158 > 23 1 -0.57 10 0.27 12 0.06 13 0.49 14 -0.14 15 -0.18 16 0.03 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.56 3 -0.36 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 8 0.27 9 0.27 > 6.8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 2 3 17 19 22 rings 6 16 17 18 19 20 21 rings 6 4 5 6 7 8 9 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 04209EDB00000001 > 40.7226 > 35.677 > 10 15 13686294686110767418 10299344 5 18341898497850304915 10595046 47 18410296904370116992 106641 1 17846774123218722192 11524674 6 16272207509787670791 11646440 116 14979960271895351427 11719270 70 17846218838780131007 12166972 35 18334297577894029892 12236239 1 18413393128802438129 12516196 113 18343582957948544217 12592606 108 18341608261953090271 12616971 3 16415469480460742089 12760667 363 18409169892055688809 13533116 47 18409168818583058872 13668630 136 18113616807318160995 13685833 64 18410293618381888961 13862211 1 18412263930360393769 13885169 127 18336263462747345269 14178184 131 18057043726130482071 14251764 18 18202284727489906989 14347332 77 18335417915986736700 15048467 5 8790884081671460909 15183329 4 18259702302639821851 15198563 99 16805876304445972589 15348495 7 14835829733817369271 15352257 5 18409449202342813595 15475509 35 18130777937702436242 15690457 1 18273492395040281823 15716309 27 18413673517732301273 17134984 74 17530681022158875330 17492 89 18123189001094487738 1768 124 18202002101578655542 17857418 61 18413389821745776192 20028762 73 18341611478314343806 21130935 74 18200030621838258578 21150785 3 16153710929068349111 21267235 1 18411704278899618852 21585483 132 17678725753477389290 220451 1 18342463659432607749 22061861 79 17676486146547270175 22224240 67 12535631579226480477 22288116 15 13118290326062534529 22956985 138 17486229816116927830 23035841 295 18273497884008128609 23081809 10 18411708689995049353 23522609 53 18125191352933682297 23559900 14 18041846236848703873 23569943 247 18335981948535914987 28498 318 18408318879183619541 3004659 81 18113615690368090768 328310 630 9367342652664495147 33532 11 18409728482733530867 3472631 163 7997678823104581752 34797466 226 16443071633206745405 351380 3 18413105065524821149 397830 11 14620215520811554967 406291 66 18263921047716183314 4073 2 18194118757715060640 439807 62 18410292519308013543 44880568 143 16588020208542350741 46194498 28 17095524028411284980 465052 167 18272934933780621932 5104073 3 17417814010774334697 5283156 175 18412263939546342901 559249 180 18272369772704889949 5718773 13 18261950727189675442 59682541 52 14418403353020960888 96874 4 18341888602203950799 9953998 17 12751238143433150069 999808 66 18041851713934112163 > 430.16 24.15 2.1 0.86 14.77 0.34 -0.04 14.64 -0.72 -1.47 0.05 0.69 0.07 -1.82 > 904.512 > 242.2 > 2 5 10 $$$$