46495079 -OEChem-04182400083D 49 52 0 0 0 0 0 0 0999 V2000 6.6987 -0.0358 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 1.2062 -0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6054 1.0585 0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 -1.0740 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -2.2601 0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -2.0148 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -0.8837 0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -0.3550 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3278 0.2282 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9484 -1.4089 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4584 -3.2913 0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 -0.0389 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 1.3574 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -0.6591 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.9754 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 2.0692 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 1.9958 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0416 -0.0431 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 3.4194 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 3.3460 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7942 -0.5823 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 -1.1712 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -1.9652 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 4.0578 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 -1.2650 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 0.6515 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3559 0.5203 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1437 -0.7137 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2872 1.2028 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 -2.6831 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6521 0.3075 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 1.5862 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 1.4553 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 3.9735 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 3.8431 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8003 5.1091 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -1.8914 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7278 -2.2119 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 1.1985 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9270 -1.2932 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4470 2.1636 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -3.0144 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -3.0075 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2538 -3.1816 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1918 -3.9930 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 -3.6584 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4862 0.1913 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8059 -0.6535 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5760 0.8826 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 18 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 8 22 2 0 0 0 0 9 15 2 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 30 1 0 0 0 0 24 36 1 0 0 0 0 25 28 1 0 0 0 0 25 38 1 0 0 0 0 26 29 2 0 0 0 0 26 39 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 46495079 > 1 > 1 10 2 9 6 4 11 7 3 5 8 > 43 1 0.24 10 -0.41 11 -0.88 12 -0.2 13 0.05 14 0.14 15 0.21 16 -0.15 17 -0.15 18 0.72 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.3 23 0.37 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.06 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 0.65 40 0.15 41 0.15 45 0.4 46 0.4 5 -0.42 6 -0.23 7 -0.37 8 -0.51 9 -0.41 > 7 > 11 1 11 donor 1 2 acceptor 1 3 acceptor 1 7 donor 1 8 acceptor 3 10 11 23 cation 3 4 9 15 cation 5 1 9 10 15 23 rings 5 4 5 6 12 14 rings 6 13 16 17 19 20 24 rings 6 21 25 26 27 28 29 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 02C5756700000001 > 91.7019 > 55.891 > 10050765 1 18267021858767446139 10162869 55 18343011208382242735 10411042 1 18194119608910375850 11135609 127 18271801384511027825 11475781 23 14692022302139872305 11719270 70 17703790297283512239 12107698 1 18410572859970512761 12166972 35 18343582919626018312 12664476 115 17967527957384709485 13878862 14 18337093644990917709 14117953 113 18343869891812727846 14170010 4 18410854374224259008 14400156 266 18130525041712666212 14849402 71 18409733993129345732 15183329 4 17989216958045365457 15347591 1 18265898149599782115 15419008 47 17313380111219079613 15439362 3 18192433189811561004 15840311 113 17703785934371595120 16087824 20 18410576150395262670 16120349 18 18409445904145098845 18335252 98 9727630618859568437 19053607 189 18049154772359382992 21315763 28 18413106169927593099 22311459 1 18409448046706694546 23559900 14 18412257358934019203 24771293 8 18200013175934050040 249057 25 17917722283822124929 249057 3 18412546504754092070 255183 451 17984992496917316150 3004659 81 18411133632612632459 3103668 31 18045220436466330564 3178227 256 18335138674582813682 335352 9 18411421704448450798 335507 130 18060699512118850119 350125 39 18409731776978773740 397830 11 17532106062965343529 4073 2 18115591585451088258 4144715 1 17970074554862957747 44555599 121 18272379646719224673 5104073 3 18188489202462421579 67856867 119 18341894133789005401 9962374 69 18411128152208586191 > 580.51 23.76 3.69 0.85 46.54 2.11 0.05 -1.01 0.76 -7.61 0.05 -0.28 0.58 -0.76 > 1269.775 > 314.1 > 2 5 10 $$$$