10457109 -OEChem-04242404453D 59 62 0 0 0 0 0 0 0999 V2000 -2.6163 -1.5308 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -3.6119 2.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 -3.6167 -2.3946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -4.3178 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 1.4181 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 2.0067 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4361 1.8140 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 2.5352 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 0.2693 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 3.4190 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 0.6665 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8587 0.5650 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 2.6595 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 -0.2020 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 1.6563 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 2.1122 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 -0.6293 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5213 4.1329 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 -2.2341 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 1.1816 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 3.4764 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -2.5728 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -2.5702 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 2.9832 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 -3.2753 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 -3.2778 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 1.6177 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 3.9125 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 -3.6290 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 2.6421 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -2.6756 2.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 -2.6817 -2.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -5.7410 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7579 3.4978 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 -1.2411 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7781 -0.3558 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5275 -1.2402 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5683 4.4517 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0423 4.5524 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 4.5551 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 0.1098 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 4.2263 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 -2.2982 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 -2.2938 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 0.8396 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 4.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 4.4292 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 -3.0884 3.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 -2.5099 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -1.7266 3.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 -1.7330 -3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -2.5146 -2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -3.0963 -3.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -6.0979 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -6.1434 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -6.0958 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6467 2.8614 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7605 4.1491 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7856 4.1075 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 25 1 0 0 0 0 2 31 1 0 0 0 0 3 26 1 0 0 0 0 3 32 1 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 30 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 15 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 24 1 0 0 0 0 10 30 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 20 41 1 0 0 0 0 21 28 2 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 34 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 10457109 > 1 > 1 6 16 11 14 12 8 15 9 7 19 18 10 17 5 2 4 3 13 > 41 1 -0.23 10 -0.55 11 -0.24 12 0.05 13 0.01 14 0.69 15 0.57 16 0.09 17 0.18 18 0.18 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 0.08 26 0.08 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.57 31 0.28 32 0.28 33 0.28 34 0.06 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.57 6 0.51 7 -0.57 8 -0.65 9 -0.66 > 8 > 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 7 13 cation 3 8 9 15 cation 5 6 7 11 12 13 rings 6 16 20 21 24 27 28 rings 6 19 22 23 25 26 29 rings 6 6 8 9 11 14 15 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 009F901500000001 > 134.4539 > 55.946 > 107951 10 18189056563152095890 11524674 6 17988645263269615100 11578080 2 17169535321657591215 12553582 1 17474677144474983909 12788726 201 17615394192336872937 13540713 4 18115313242718975621 13540713 5 18129374896910765633 138480 1 18050285868990978149 14415361 192 16881882103263843182 14659021 117 17619895597769075312 14725015 67 18052818340696700075 14790565 3 18409167705759774544 14844126 61 17907858757955891720 15361156 5 17688878957649552556 15400415 2 18410855503490512648 15439362 3 18264766563393791893 15664445 248 18051696547005075546 15927050 60 18412262839839646935 15961568 22 17834385731881822794 16719943 64 18337953527392049608 19311894 1 17617934077430564370 20028762 73 17622736736417089551 20642791 35 17981055111196426173 21133410 221 16106639467112781226 21133410 230 17610670540166405474 21133665 82 18410014369269343684 21796203 349 17115551374617717105 23559900 14 17981605970837657397 24771293 8 17478587037888523121 24771750 20 18194135023168265413 3298306 158 18411990143264445173 3383291 50 17979348986508251250 3411729 13 18337391544143808673 4017518 198 18272092742581644028 4073 2 18047751792076686496 469060 322 17116359464366650161 5080951 261 17829859347738043132 5265222 85 18266468778923411772 532947 4 18341903935057680765 5385378 56 18339370665164139073 57527358 35 15765050044719580963 6669772 16 18411986874989453126 > 645.45 10.5 8.45 1.6 3.73 6.75 0 -16.16 -0.01 5.77 0.01 1.11 3.06 0 > 1409.594 > 353 > 2 5 10 $$$$