69360714 -OEChem-04182421153D 43 45 0 1 0 0 0 0 0999 V2000 -0.4617 -2.1745 -0.7662 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 0.2286 2.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 3.1436 -1.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 1.5580 0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 -0.4539 1.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 4.0560 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 0.4639 0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6064 -0.6778 -0.7432 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0518 -1.0876 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 0.0470 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 2.8184 0.5057 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0955 -1.4983 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 -0.8649 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 3.8238 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 -0.4680 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -2.0825 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 3.3419 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -1.8357 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 -0.6511 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 -0.8432 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 -2.4579 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4256 -1.5633 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8122 -0.9845 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -1.8382 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 0.8599 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 -0.3151 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 1.3500 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 2.6947 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 -0.4353 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 4.0164 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 4.7844 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 3.4673 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 0.3077 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -2.5628 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 -2.3447 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 -0.1901 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.3605 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 -3.2260 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1739 -1.8316 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8622 -0.7919 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 -2.1289 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 4.2164 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 4.4568 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 69360714 > 0.8 > 1 21 19 10 15 9 22 6 17 7 4 2 16 14 12 18 20 8 11 13 3 5 > 36 1 -0.33 10 0.57 11 0.33 12 0.1 13 0.12 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 0.36 29 0.37 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.37 43 0.37 5 -0.55 6 -0.8 7 0.33 8 0.37 9 -0.14 > 4.8 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 12 13 18 19 22 23 rings 6 9 15 16 20 21 24 rings 7 1 5 7 8 10 12 13 rings > 24 > 3 > 0 > 0 > 0 > 0 > 1 > 9 > 04225C4A00000001 > 85.5705 > 45.679 > 11045515 52 18408603643140057815 11578080 2 17987499468937153064 12156800 1 17756109372643076297 12160290 23 17760678887296801892 12422481 6 17619098052275006961 12553582 1 18411985753940204662 12643181 29 16971680210153869462 12788726 201 18190177893388030026 13004483 165 18338791204876097866 13009979 54 17988654046614800627 13134695 92 18334861653360198911 133893 2 18054242178210673403 13681431 1 18263362649768036776 13899415 180 18336811061690805927 13911987 19 17824571736095191606 14181834 199 18058175101101261364 14251757 17 16008754627577300214 14347332 77 18127138464142107934 14840074 17 17904455731393962344 14955137 171 17840911534749532603 15439362 3 18122342642859613813 17980427 23 17561088024851468331 1813 80 18271535242314265758 18769570 83 18262805034596474841 200 152 18187368688571570650 20600515 1 17917997200088647998 20626108 58 18201148944716227303 20691752 17 18339347639237615554 21641784 216 18115326487864640172 22907989 373 18124041126600041732 23419403 2 17415810609814023152 23526113 38 17386582386596561171 23559900 14 16558483971946144030 23598288 3 17975412417327396938 25147074 1 17559684030561442427 3380486 145 18053683390075443361 352729 6 17620750583728258806 4409770 3 18050558548022366575 474 4 17978221996006262621 57527306 92 16322400197714798196 7164475 11 18192431870950633246 7471813 234 18408326575358871278 7495541 125 18189065346745734467 81228 2 18048623437685555216 > 471.08 7.54 4.42 1.65 1.19 6.81 -0.39 -7.57 1.1 -1.32 0.9 0.27 0.39 -0.36 > 995.526 > 262.7 > 2 5 10 $$$$