24532541 -OEChem-04192402363D 44 46 0 0 0 0 0 0 0999 V2000 -1.6557 1.4637 2.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 2.3609 -0.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9538 -0.8015 -1.8948 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.6111 1.2722 -1.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 1.8588 0.7405 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -0.2524 -0.4418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 1.9933 -0.6738 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 -1.5644 1.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 0.0620 -1.2822 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0279 1.5933 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 1.1042 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 0.2002 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 1.2109 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 -0.7636 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 0.1246 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8041 -1.1400 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 2.8772 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 0.5986 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 1.5787 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 -2.1318 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 -2.0817 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -0.3431 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 -0.3460 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 -1.6834 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 -2.6047 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5097 -1.7142 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -2.8716 2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 0.8481 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 2.5223 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 -0.8987 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 2.4233 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 3.2630 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 3.7140 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 1.6494 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -2.8372 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2915 -3.1311 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 0.3306 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 -2.4439 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -0.8400 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -3.6692 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5294 -2.0876 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 -3.1288 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 -2.9114 2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -3.6329 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 2 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 8 39 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 15 23 2 0 0 0 0 16 21 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 20 25 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M CHG 2 3 -1 9 1 M END > 24532541 > 0.8 > 4 122 44 173 183 198 179 195 148 49 36 120 159 180 133 164 124 41 87 202 37 77 99 20 150 96 135 52 39 165 103 45 134 155 33 149 17 18 174 85 197 170 63 185 191 163 177 111 186 71 74 157 168 104 154 106 113 153 56 54 166 203 131 143 152 121 171 105 102 67 181 130 97 187 138 2 75 188 108 176 109 160 161 1 184 3 81 59 199 132 73 90 144 128 193 101 25 35 30 169 62 80 9 43 21 95 139 53 172 182 57 196 89 115 146 175 141 93 98 64 70 8 126 110 68 162 125 91 27 7 94 60 69 100 194 48 147 190 112 23 136 114 51 123 140 117 151 34 72 83 118 26 200 14 167 84 145 28 46 31 40 42 10 189 158 32 19 24 201 16 192 88 65 55 29 5 92 47 78 142 76 178 127 82 13 86 6 137 116 50 156 129 119 38 61 66 79 107 15 22 11 58 12 > 36 1 -0.57 10 0.36 11 0.44 12 0.09 13 0.54 14 0.1 15 0.09 16 0.1 17 0.3 18 -0.15 19 0.69 2 -0.57 20 -0.15 21 -0.15 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.37 3 -0.52 30 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.52 40 0.15 41 0.15 5 -0.66 6 -0.55 7 -0.66 8 -0.87 9 0.91 > 6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 6 12 16 18 21 22 24 rings 6 14 15 20 23 25 26 rings 6 6 7 11 14 15 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0176563D00000004 > 103.8111 > 61.038 > 10366900 7 18272662259645646352 10447042 23 18273493498604141132 10764073 3 17755061654817207755 107951 10 16008753502538351867 11135926 11 18265350558792250996 11578080 2 12830643794642775334 12035759 4 18264483993125853491 12553582 1 18119839978732971070 12633257 1 18197519345685476632 12788726 201 18337107843999531616 13533116 47 18343865524136753832 14251757 17 18041828515881569661 14931854 50 18261680268598337830 15163728 17 14563360719832762607 151778 21 11025789916660850848 15183329 4 18335132064896872021 15238133 3 14201391699068902804 15420108 30 17116359464061272936 16992727 255 18056477241329175073 17349148 13 18201165377197174724 1813 80 14476962306801982515 18222031 100 16917354765830834332 192875 21 18272653432786037954 200 152 18273216395582117756 20511986 3 18271231772867677540 20626108 58 15984252080315106989 20775438 99 16978951778505582887 21033648 29 17240489129868193198 22393880 68 18040427802640407091 23559900 14 18338233872908639872 255183 313 17698744514265554177 3004659 81 18334572430394432854 3187 122 13542474128507565339 339767 52 18411413999678106562 3633792 109 18408881806713041309 3729539 64 18334010558552013107 4015057 19 18410293644152244985 4098825 35 18187651348963860853 439807 62 18200304555090125695 46194498 28 17460881941073738205 463206 1 17987793145953101999 5283173 99 18335133138127512749 57527295 17 18058444473588093053 57527585 103 17973482920281272571 6669772 16 17699549644259286673 9709674 26 18189344626703597106 > 507.27 11.87 3.13 1.6 0.94 0.12 0.76 3.12 -7.01 -1.93 0.95 1.89 -0.16 -0.47 > 1102.371 > 276.4 > 2 5 10 $$$$