46948235 -OEChem-04252401333D 61 64 0 0 0 0 0 0 0999 V2000 0.5499 4.2511 1.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8063 -1.5004 0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 0.7691 -2.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -1.5835 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8466 -3.2403 -1.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 -1.2864 -1.7632 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 0.0452 0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 1.6038 -2.3824 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -2.7001 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 -1.9623 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 0.6730 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 -0.2926 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 -2.7459 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8667 -0.9488 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 0.3039 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -3.7013 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 2.0399 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -1.9400 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -1.9862 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -3.5979 1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 0.9724 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 0.6411 -1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -2.8384 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 -3.6443 2.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 -1.1465 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 2.5052 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 2.8669 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 3.7973 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 4.1589 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 4.6242 1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 1.6295 -3.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0024 1.2887 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6364 -0.4086 -2.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 3.3531 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -0.1400 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 1.0901 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -4.7344 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 -1.3154 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 -4.2315 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 1.9740 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 0.9436 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 -0.3921 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 0.6891 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 -2.2759 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -2.8856 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -4.3066 3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 1.8607 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3607 2.5330 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 0.3233 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9479 4.8012 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 5.6311 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3828 2.3708 -4.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9238 0.6544 -4.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 1.9283 -4.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3359 0.2898 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7301 2.0172 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0514 1.3519 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -0.9211 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 2.4607 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 3.1067 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 3.8749 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 34 1 0 0 0 0 2 25 2 0 0 0 0 3 33 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 6 44 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 7 49 1 0 0 0 0 8 22 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 35 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 46948235 > 1 > 3 66 35 21 98 34 91 112 33 60 2 31 90 12 119 97 42 4 63 62 9 106 14 92 117 61 101 107 57 120 105 18 51 104 115 48 69 32 118 94 43 27 64 113 95 75 114 38 81 99 59 30 58 20 26 17 15 22 87 6 19 78 46 40 65 36 11 55 23 37 72 5 100 79 8 39 121 44 88 1 85 111 7 71 89 96 49 77 108 41 76 50 116 109 10 47 84 73 80 93 102 110 56 82 67 45 29 16 53 13 83 24 25 28 86 74 103 70 68 54 52 > 48 1 -0.36 10 0.14 11 -0.03 12 -0.18 13 0.05 14 0.15 15 -0.15 16 0.08 17 0.03 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 0.3 22 0.27 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 0.27 32 0.27 33 0.57 34 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.57 50 0.15 51 0.15 58 0.06 6 -0.54 7 -0.73 8 -0.81 9 -0.2 > 10 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 1 8 cation 3 4 5 10 cation 5 4 5 9 10 16 rings 6 13 18 19 20 23 24 rings 6 17 26 27 28 29 30 rings 6 4 10 11 12 14 15 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02CC5F8B00000003 > 108.4852 > 55.935 > 10670039 82 18126551341569172178 10675989 125 18195222616124722385 10940486 97 17478607906607301366 11049842 53 17769658598956625118 11513181 2 17769932385667524278 12293681 160 18336265750999329114 12788726 201 18341898488880575207 12978246 48 17476069129731126257 13911987 19 18410567393205457631 14114206 34 18413106182069262380 14931854 50 18410291432565419108 15351339 4 18265315373850015089 15484559 13 15172708293935399895 15968369 26 17549532363718798036 16067690 210 18271544051803951564 161222 10 18120125873231686340 19319366 153 18188504466744296106 20642791 239 18338227280275895219 20642791 35 18270958063587386105 21049683 271 18335404800189921149 21133410 90 17618733117035136956 21772528 278 17537205507331701596 3298306 158 17620450833866137657 3534868 343 18123728882610205871 38570 142 17970375671083873854 437795 70 17917445223449587852 44344687 77 17117461716432851871 474144 1 17974296421831384536 5171179 24 17111583730990500906 6034566 193 17386299812377527662 6287921 2 16615885926357427841 6608658 132 18343863320512511381 6700243 42 17489303113786813039 9980921 221 18120406322285985876 9982175 49 17970352508478006658 > 657.19 12.01 6.67 2.96 12.78 3.05 -2.13 4.89 -13.62 -2.39 5.15 1.83 0.54 -6.51 > 1428.499 > 359.8 > 2 5 10 $$$$