2832175 -OEChem-05261302353D 59 63 0 0 0 0 0 0 0999 V2000 0.0914 -3.3140 -2.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 2.0034 2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2261 1.4517 1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2631 2.1058 -0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 3.3187 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -1.2414 -1.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 -0.8523 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 -2.2480 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -0.0734 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 -0.2235 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -3.2473 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -2.6353 -1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 -0.3082 -2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 -2.5995 2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -4.5958 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 1.3175 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.5838 1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -0.7699 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -0.4702 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 -3.9553 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 -4.9461 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 -0.6949 -3.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 0.9829 -2.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 2.0159 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 1.1471 1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 -0.0715 1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 0.0933 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 1.3215 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 0.9020 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 0.2085 -4.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 1.8862 -3.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 1.4989 -4.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 2.3590 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 2.7146 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 3.1031 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7786 3.2329 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -1.8442 2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -5.3599 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 1.9055 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 0.7543 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 -1.8502 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 -1.1066 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 -4.2458 3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 -5.9939 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -1.6807 -3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 1.3349 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 3.1013 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 1.7659 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 -0.6180 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6009 -0.1049 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 -0.0903 -5.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 2.8898 -3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 2.2025 -5.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 4.0153 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2451 3.3796 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 2.4635 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5274 2.5502 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9069 4.2133 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9044 3.3411 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 28 1 0 0 0 0 2 33 1 0 0 0 0 3 29 1 0 0 0 0 3 34 1 0 0 0 0 4 33 2 0 0 0 0 5 34 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 16 2 0 0 0 0 9 18 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 24 1 0 0 0 0 16 39 1 0 0 0 0 17 25 1 0 0 0 0 17 40 1 0 0 0 0 18 26 2 0 0 0 0 18 41 1 0 0 0 0 19 27 2 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 30 1 0 0 0 0 22 45 1 0 0 0 0 23 31 2 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > 2832175 > 1 > 1 3 4 2 7 9 6 8 5 > 53 1 -0.57 10 -0.14 11 0.09 12 0.54 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.23 30 -0.15 31 -0.15 32 -0.15 33 0.66 34 0.66 35 0.06 36 0.06 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.48 7 0.73 8 -0.14 9 -0.14 > 7.4 > 8 1 1 acceptor 1 4 acceptor 1 5 acceptor 5 6 7 8 11 12 rings 6 10 17 19 25 27 29 rings 6 13 22 23 30 31 32 rings 6 8 11 14 15 20 21 rings 6 9 16 18 24 26 28 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002B372F00000001 > 141.0821 > 40.681 > 10764073 3 17390489823272644808 11297750 10 16956459755871214171 11578080 2 16907838582786123074 11607047 403 17898542334114834229 11763715 3 17111014188620267714 12058002 1 18117271682294993438 12156800 1 17832737885778479726 12422481 6 17313657153541893012 12788726 201 17909807049326340642 14415361 192 17172930523444274386 14747282 125 18125733519382154388 14856354 85 16008744706857039712 15324884 4 17386839526236292491 15439362 3 18202284663324075056 15484559 13 17703501117019395537 17980427 23 17458066001685170793 17980427 26 18269537369694184998 18365409 1 18118394271414994567 20600515 1 14130166327901451095 21033648 29 18333739017618406520 22121540 332 17972875852312738045 22149856 69 15167313759477360726 23419403 2 17324343130715612207 23523787 8 15051721010779830948 23559900 14 17607549946589644067 25222932 49 18060124428982478783 27425 322 18342735221703953029 3380486 145 16372385165145570510 376196 1 17774994717605956977 4058900 60 18340213989943957041 44802255 64 16987157352389961076 469060 322 16517908857475787186 497634 4 17683785972486615792 5219985 13 18411974763008176928 550186 7 17631163272249173445 57527573 199 18411706478150273761 > 706.54 9.56 5.47 4.01 2.35 6.66 -6.14 -17.8 9.02 1.4 2.07 -2.94 -1.29 0.57 > 1571.115 > 372.5 > 2 5 10 $$$$