456199 -OEChem-03282409173D 37 39 0 1 0 0 0 0 0999 V2000 -8.0045 -0.9840 -0.5387 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -1.2545 0.9902 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4465 0.7086 0.7257 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 0.9546 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 2.1523 -0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 -0.0244 -0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1947 -2.2900 0.2376 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0202 -0.2648 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 -0.2172 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8309 -0.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 -1.0455 0.1005 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5046 0.9970 0.2784 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1565 -0.3590 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 2.0693 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 0.9805 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 -1.1940 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -0.0205 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 -0.5228 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 -0.0219 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -0.8523 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 0.8082 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 -0.8526 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 0.8076 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 -0.0226 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9694 -0.3827 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 1.2620 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 -1.0758 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 -0.7892 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 1.8894 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 3.0509 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 -2.2380 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 0.1997 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 -1.0296 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -1.5009 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 1.4616 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 -1.5015 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 1.4643 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 M CHG 2 7 -1 11 1 M END > 456199 > 0.8 > 1 12 22 9 17 5 14 19 7 23 15 3 21 13 8 2 18 16 10 6 20 11 4 > 30 1 -0.34 10 -0.57 11 0.96 12 0.28 13 0.26 14 0.28 15 0.25 16 -0.3 17 0.42 18 0.31 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 1.3 3 -0.34 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.56 5 -0.34 6 -0.36 7 -0.52 8 -0.52 9 0.05 > 6.8 > 9 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 3 9 10 15 cation 5 9 10 15 16 18 rings 6 19 20 21 22 23 24 rings 6 5 9 12 13 14 15 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0006F60700000001 > 64.7286 > 45.886 > 10 15 13110956527380685270 100830 39 18337953364701075469 10299344 5 18343584044596050599 10670039 82 15574987338938070421 11315181 36 17346599690219547219 11524674 6 15626221343035762141 11638347 137 15195572282331873502 12166972 35 18411701010535794361 12236239 1 18343022207614171857 12516196 113 18201997721080875792 13073987 5 15195018097752646435 13533116 47 18343581850047006608 13668630 136 18260548917855516490 13685833 64 18335139786926140944 13885169 127 18334857182679389305 14170010 4 18335137626916787368 14251752 14 18202565069054499225 14251764 18 18272653454366544768 14251764 46 17989207040232376535 14933364 13 18113899373179654621 15183329 4 18260259729133054473 15419008 47 17167856469906530445 15690457 1 18201715158691533551 16120349 18 18337951294705823068 17093844 174 14405187266737430947 19489759 90 16845574201409458641 20612939 158 18260271880134099004 21095086 128 18334011723084190699 21150785 3 15791733001180607670 21267235 1 18409451379579690988 21315763 28 18412262848535089373 21792934 111 17846491531197632849 21792961 116 16008749070422388584 221357 26 18040429992899797996 22224240 67 12031782561429897916 22956985 138 17342957940822639558 2297311 6 16081085974673088469 23035841 295 17917711305579663095 23522609 53 17843710943664104897 23536379 177 18412263948073097449 23559900 14 17916010438353627625 23569943 247 17972315119074378402 28498 318 18408319960639665351 29717793 49 18131637794075464108 3004659 81 18407755945840472088 328311 84 18113339721576331411 335352 9 18334861623976085038 34797466 226 15213306318003048990 3545911 37 16877941646383140649 4073 2 18041283291284883842 5104073 3 16916221238457505227 5283156 175 18202002114119990131 559249 180 18272368642448074061 5758199 1 9655570816986988692 59682541 35 12319444511207158982 59755656 215 16950561077877844291 59755656 520 17822288020369090459 6438161 24 17676196954347947938 > 448.38 23.41 1.59 0.85 3.56 0.21 0.02 -8.62 -0.67 -2.11 0.08 0.96 -0.03 -0.9 > 970.497 > 247.5 > 2 5 10 $$$$