68902818 -OEChem-04252422593D 49 52 0 0 0 0 0 0 0999 V2000 -0.8875 2.0712 1.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -2.2287 0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 -0.2240 -0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 -0.6842 -0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 -1.6672 0.0894 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -0.1428 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 -0.3579 0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 4.3889 -1.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 -4.5595 1.2756 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 0.1654 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -1.5283 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 1.6117 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 0.4973 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0010 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -2.4492 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 -0.4134 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -2.9576 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 2.5146 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 3.9844 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -3.1652 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -3.6730 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 -1.0263 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 4.8422 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7607 -4.0692 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3356 -1.0182 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 -4.7349 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 6.2029 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -1.7543 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 5.7185 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 6.6576 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 1.9306 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 1.7194 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 1.5573 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 -3.4889 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 0.8281 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 -2.6329 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 -3.5549 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 4.4878 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0776 0.6357 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4352 -4.2475 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0602 -0.2500 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2232 -1.7176 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7212 -5.4503 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 6.9078 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7786 -2.2264 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9178 -1.0679 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1007 -2.5354 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 6.0216 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 7.7136 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 22 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 4 14 1 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 35 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 39 1 0 0 0 0 8 19 1 0 0 0 0 8 29 2 0 0 0 0 9 21 1 0 0 0 0 9 26 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 34 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 23 27 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 28 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 30 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 68902818 > 1 > 1 140 108 153 52 174 120 77 119 184 75 20 143 136 104 142 180 64 69 25 48 171 54 164 139 67 83 86 29 81 178 129 128 147 162 60 89 135 66 74 152 41 65 133 121 150 14 122 13 111 160 156 84 44 85 107 181 24 22 16 141 118 123 95 36 179 117 102 138 71 93 10 175 109 15 19 18 80 94 88 177 168 30 146 26 90 91 31 82 113 51 76 149 154 8 27 126 115 114 127 161 46 105 62 78 2 23 134 28 131 96 9 39 34 172 100 61 45 37 130 57 72 101 170 159 99 125 40 11 58 97 137 55 21 38 59 169 53 145 158 183 155 103 87 63 79 148 4 116 68 12 157 33 42 3 43 56 32 73 5 98 151 163 167 7 166 106 70 144 6 50 92 182 132 17 47 176 49 35 112 110 173 124 165 > 41 1 -0.57 10 0.4 11 0.14 12 0.12 13 -0.3 14 0.14 15 -0.11 16 0.29 17 0.03 18 0.42 19 0.4 2 -0.57 20 -0.15 21 0.16 22 0.69 23 -0.15 24 -0.15 25 0.3 26 0.16 27 -0.15 29 0.16 3 0.29 30 -0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.62 40 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.57 6 -0.49 7 -0.73 8 -0.62 9 -0.62 > 8 > 12 1 1 acceptor 1 2 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 3 3 4 10 cation 3 3 5 11 cation 5 3 5 11 13 16 rings 6 3 4 10 11 14 15 rings 6 8 19 23 27 29 30 rings 6 9 17 20 21 24 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 041B5FA200000001 > 73.1143 > 61.179 > 10319688 45 18410857659436299689 10319688 77 18338240482736325121 10411042 1 18338797947874616766 10937287 8 17763178047119904068 11297750 10 17971739224410890055 11331351 85 17988095503166157327 11763715 3 18264509427858883436 12342043 65 17172656014794144795 12758862 56 18263359343255831443 12788726 201 18265596715957253427 13140716 1 18410859896934899683 13248334 5 17689997164398847719 13757389 114 18120953719735514820 14512766 119 18337108953024591580 15131766 46 15695435698641128154 15198563 99 18411698794258018078 15439362 3 17620753887159736702 15878777 1 14277060132052262005 15927050 60 18050288068431894038 16087824 20 18339077091775543901 18393751 57 17760935039242229312 20238998 120 18339357578129171399 20771845 65 18195250151059479259 21120745 212 18337688489323934804 21796203 349 17831894555839006402 22311459 1 18338797806097919828 23559900 14 17903067082330558835 23929065 36 18268126731130878442 24771750 20 16892299348228302332 249999 5 17401489746109652739 3418910 222 18264211482427092412 3627633 1 18410856581177923229 4046055 4 18410862074435839926 4058900 60 17548699578286552064 504843 32 18048317747694045524 5171179 24 18049148163015858143 5385378 56 17185321379591339091 563151 97 17760920745548591509 57634706 229 17841164259953915320 6058803 2 18115027395270041046 6376802 90 18125446315751839078 6673363 416 18266753544873316972 6677587 24 15438706003759038639 6695519 79 17623029905930358905 6697151 62 18049698992292683727 6698420 124 17626394424680610728 6700243 42 17913806940290403412 77188 2 18194683889195305036 9981440 41 17833268619198460857 > 570.78 12.11 11.13 1.1 29.33 24.13 0.08 -24.43 -0.69 -15.5 0.85 -0.73 0.48 0.56 > 1246.807 > 305.8 > 2 5 10 $$$$