59643077 -OEChem-04262412203D 46 49 0 0 0 0 0 0 0999 V2000 -0.5219 1.4320 -1.4537 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 0.0217 2.8909 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 1.1997 -2.1953 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 -2.4014 1.6916 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -0.6104 0.4152 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 -0.1228 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 -2.1003 -0.6213 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9004 0.0167 -0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8761 1.3856 -0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 -1.7249 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 -0.9665 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 -2.3389 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 -2.8112 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 0.6897 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 -1.7310 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 -2.8974 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.6966 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 0.9799 1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 -0.7804 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 -0.9484 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 2.9937 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 2.2771 2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 3.2839 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 -0.4727 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 -0.6984 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0146 0.2526 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 0.0268 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 0.5023 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 2.0195 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2462 1.8270 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -3.8337 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 -3.9523 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 3.7772 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 2.5024 3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7341 -0.4348 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -0.6506 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 -1.0656 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 4.2937 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9084 0.6248 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 0.2204 -3.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9255 1.7762 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3427 3.1096 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 1.7389 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 2.9059 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9215 1.6136 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6478 1.3410 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 28 1 0 0 0 0 4 15 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 11 2 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 35 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 25 37 1 0 0 0 0 26 28 2 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 M END > 59643077 > 0.8 > 1 18 29 20 30 26 9 6 14 23 2 10 3 25 24 17 19 13 22 4 28 7 5 15 12 27 8 16 11 21 > 39 1 -0.19 10 -0.24 11 0.11 13 -0.15 14 -0.02 15 0.57 16 0.16 17 0.19 18 0.19 19 0.72 2 -0.19 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 0.27 3 -0.19 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 0.33 6 -0.57 7 -0.62 8 -0.51 9 -0.53 > 5 > 7 1 4 acceptor 1 8 donor 4 6 7 8 19 cation 5 5 10 11 12 13 rings 6 14 17 18 21 22 23 rings 6 20 24 25 26 27 28 rings 6 6 7 11 12 16 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 038E14C500000001 > 99.3707 > 35.639 > 11578080 2 18268430316135823264 11607047 403 12417333641034645908 12293681 160 18339935852604766544 12788726 201 18200037222638684856 13134695 92 16200152144188877203 13140716 1 18340188757738735475 13149001 5 17980207705675178010 13690498 29 18126572451291292863 13944108 23 17836362649842061589 14114211 80 18270691853277912207 14790565 3 18267870467396670609 14955137 171 17984175718068786387 15210252 30 18408325479915811828 15324884 4 17559400369536120390 15475509 8 17631469877359315393 1601671 61 18342171129484279819 17349148 13 10735871803140116507 17357779 13 17346605174929843658 17492 54 18410022009034896904 18769570 83 18260824917075757872 19319366 153 17968089768860794899 20642791 105 17544457675110495024 20642791 239 18338811094927590272 20691752 17 17824803762406372258 20715895 44 17826220809640542709 20771845 165 17261033741226732632 21304303 64 17313677047750949556 23419403 2 17915724565588926848 23559900 14 17917708058262757824 350125 39 18411139178048758155 4093350 32 13624067787905608243 46194498 28 17772749609372313687 465052 167 11311768492661085621 58260988 393 15358261451447877021 59554788 170 17907582784970041135 6823239 73 18269544099997232051 > 564.79 10.22 3.48 1.91 5.18 0.46 -0.29 2.54 6.02 1.86 -0.8 -2.1 0.8 0.06 > 1256.791 > 302.9 > 2 5 10 $$$$