60578216 -OEChem-03282411433D 56 59 0 0 0 0 0 0 0999 V2000 -4.9329 2.2787 -1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -2.3806 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -2.2151 -0.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 2.6504 0.6295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -0.0544 -1.5147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 0.8500 -0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 0.3638 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 1.8932 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 0.0168 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 -0.3701 -1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 -0.1013 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6902 2.7094 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2004 0.9060 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 -1.4473 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 0.8408 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 0.4370 2.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 -1.8512 2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 -0.9090 3.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 -1.0049 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 1.4441 3.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -0.4355 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 -3.7331 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 -1.1825 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -0.6029 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3306 0.7120 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 1.5000 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4558 -1.3434 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 1.2779 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 -0.7773 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7236 0.5288 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 2.0813 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 2.2736 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 -1.0303 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 0.1857 -2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 -0.0314 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 -1.4535 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5594 3.7589 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 2.6948 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 0.7581 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 0.6652 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 1.8875 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 0.9017 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -2.8776 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0373 -1.2367 4.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 1.7100 3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 2.3506 3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 1.0619 4.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 -4.3365 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 -3.8600 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -4.1120 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 -2.1978 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 1.3515 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 -2.3630 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 2.2930 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5907 -1.3561 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6758 0.9637 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 19 2 0 0 0 0 4 26 2 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 5 42 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 6 52 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 7 11 1 0 0 0 0 8 12 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 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 60578216 > 1 > 1 10 66 13 94 17 68 60 47 98 57 59 67 114 25 11 107 110 61 48 41 26 97 76 104 20 100 31 50 52 113 111 6 53 89 109 81 99 12 54 71 39 22 19 102 30 24 35 91 69 90 29 45 63 36 56 43 8 65 7 85 87 44 51 95 55 34 112 108 42 49 33 64 23 14 106 80 77 92 115 82 9 74 21 93 78 75 83 86 28 16 38 46 37 4 73 79 62 70 32 105 40 88 15 96 84 72 27 18 5 58 101 103 3 2 > 38 1 -0.56 10 0.3 11 -0.14 12 0.28 13 0.28 14 0.08 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.62 2 -0.36 20 0.14 21 0.12 22 0.28 23 -0.18 24 0.03 25 0.09 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 41 0.15 42 0.37 43 0.15 44 0.15 5 -0.73 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.54 7 0.14 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 9 12 13 rings 6 11 14 15 16 17 18 rings 6 24 25 27 28 29 30 rings 6 6 21 23 24 25 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039C59A800000001 > 102.9675 > 50.779 > 10673678 19 15189414819521635577 10871710 139 16271934766289639673 11370993 144 17967814895285305566 11552529 35 17241053218299184562 12166972 35 17703777163299757752 12655364 131 17913200963297743594 13402501 40 18338509755706186236 13583140 156 18412263952167734742 13726171 33 15649913554887469206 13911987 19 17060048272618715885 14068700 675 16299808644258029531 14294032 229 15410068257510258947 15064986 96 13479688656450959073 15219462 58 17342980038181164591 15361156 5 17385733487038520238 15537594 2 13045944599400394696 17349148 13 17203330026965245828 17844677 252 18261396693624868252 20554085 129 17169261556152782557 20775530 9 13192623993998887449 21033648 29 18339348752145490448 22907989 373 14044902487186395889 23419403 2 17629191895936768243 23559900 14 18335973250936573748 3383291 50 17530973496900200379 392239 28 17629221551884607507 4015057 19 18335129947056664629 4073 2 18040715883862108618 460360 51 18342190946779908182 469060 322 17403167591825581568 5364581 5 17241615099260099452 59755656 520 18040988510668197735 602551 16 16805324431471552210 9981440 41 18187366476547037491 > 583.95 13.38 2.79 2.52 22.3 0.9 -2.77 -2.5 1.87 -2.94 0.06 -3.58 -0.34 1.94 > 1271.077 > 315.6 > 2 5 10 $$$$