3171 -OEChem-03282418223D 26 26 0 1 0 0 0 0 0999 V2000 1.8471 0.3146 -2.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 1.4029 0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2452 -1.6417 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 1.0645 0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 0.4319 2.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -1.9310 0.8386 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -0.6070 -1.1797 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2845 -0.8566 -0.0297 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0760 -0.1612 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 -1.1166 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 1.1893 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 0.3667 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2927 -0.7065 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 1.5993 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 0.6514 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -1.5394 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -1.1363 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 -2.1737 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 1.9436 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -2.1512 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -2.7807 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 2.6586 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 -0.0452 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 2.1861 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -2.5263 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 0.2783 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 26 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 M END > 3171 > 0.6 > 3 38 20 30 12 26 36 6 23 31 37 15 34 19 5 16 10 27 24 13 35 7 18 32 29 11 33 9 22 17 2 28 14 4 21 8 1 25 > 24 1 -0.68 10 -0.15 11 -0.15 12 0.66 13 0.08 14 -0.15 15 0.08 18 0.15 19 0.15 2 -0.65 20 0.36 21 0.36 22 0.15 23 0.4 24 0.5 25 0.45 26 0.45 3 -0.53 4 -0.53 5 -0.57 6 -0.99 7 0.42 8 0.33 9 -0.14 > 3 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 3 2 5 12 anion 6 9 10 11 13 14 15 rings > 15 > 0 > 2 > 0 > 0 > 0 > 1 > 10 > 00000C6300000003 > 32.0096 > 50.813 > 107287 299 17346604096729528564 10857977 72 18413109489372739181 11031198 65 15841834451633827732 12251169 10 18338510824883393530 12326174 3 15912488970288025022 12382932 28 18410572894498841921 12696612 119 18343295994145904400 12932764 1 18335427811627777437 13538477 17 18187378609686918799 15219456 202 17775292659492061110 15775835 57 18412547582816848034 16945 1 18189325793007967805 17804303 29 18048880688920583478 18186145 218 17416976010988890649 20361792 2 16009307600374375094 20528008 55 18271518724323374757 20559304 39 17968672526802023181 20653085 51 10735879508174529535 20671657 53 11603093887335566338 20715346 28 17846509140241298815 21501925 9 18337954618645941695 22445834 79 17969501494092252211 23175994 123 16772407114693446334 23388829 49 17982157122373361991 2748010 2 18271817808634227543 369184 2 18339071606131505397 549884 4 12463566313785903674 7364860 26 18270123392449303798 > 274.37 5.17 1.67 1.34 1.96 0.17 -0.11 -0.45 1.47 0.33 0.2 -1.14 -0.08 0.07 > 575.525 > 154.3 > 2 5 10 $$$$