70678813 -OEChem-03192407333D 64 64 0 0 0 0 0 0 0999 V2000 -12.0268 -1.6647 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -0.7742 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6206 -2.1687 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 -3.2490 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -0.4940 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 -2.9158 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 -1.4681 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 -0.7153 -2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 0.2524 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2885 0.8766 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 -1.2741 1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 1.1939 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 2.5441 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3768 3.7027 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 2.6666 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 1.6043 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 1.8465 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 0.8436 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -0.6111 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 1.1391 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 0.2289 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0339 0.6544 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1639 -0.2554 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4815 0.0412 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8928 1.4959 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5489 -0.9592 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8651 -0.7039 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8140 -1.8366 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 -2.4495 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1975 -2.1322 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -4.2189 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -3.3529 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1032 -3.1568 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 -3.5698 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -1.3989 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 0.2916 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -0.9811 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8871 1.2466 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3773 0.3483 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0564 -0.0551 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 1.6578 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -1.5334 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 -0.2670 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 -1.9347 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 0.3650 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 3.6804 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 4.6602 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 3.6895 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 3.6776 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 0.5743 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 2.8804 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -0.8318 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -1.3465 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -0.8268 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 2.1955 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 -0.8397 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 1.7230 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8927 -1.3120 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5172 1.7104 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0903 2.2317 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4788 1.7157 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2096 -1.9940 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2883 0.2929 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3709 -2.8464 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 2 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 M END > 70678813 > 1 > 1 34 3 25 22 6 29 20 26 9 28 33 4 23 12 13 15 5 31 40 16 27 35 32 7 11 14 2 36 8 18 30 38 21 37 10 39 19 24 17 > 36 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.14 26 -0.15 27 -0.14 28 0.5 41 0.15 45 0.15 49 0.15 5 -0.14 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.14 62 0.15 63 0.15 64 0.06 7 -0.28 > 8.8 > 6 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 1 25 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 28 > 0 > 0 > 7 > 0 > 0 > 1 > 1 > 0436791D00000001 > 69.3835 > 30.448 > 10066227 49 18410854361487082507 10580692 12 18410291432602627737 10666366 153 18334288752506045381 11135609 127 17023477451518430780 11211813 74 8214146252833600279 11386260 185 16950287346812104205 11534866 41 15841555175807078127 11638347 137 15267066930120815452 12592606 108 18412545397053079593 13533116 47 18341046397951557928 13617811 41 16732984223932202764 14040221 304 18041580104855529182 14202775 3 18336830910001433203 14216079 64 18412545396926537524 14344974 52 10375869664100192289 14617042 71 9007055781955022831 14675020 138 15626226814149416029 1754908 1 14476957918083754503 1754911 235 12035447246875918033 1818759 1 18411700989915051843 19301679 30 17774166686998522988 20165401 70 18341608226549054831 20578428 11 18340492283378971292 20587220 46 17988647377042559446 20771845 140 16702303446864128471 20982279 24 18114480993746465019 21026386 69 16956777931408073163 21315763 28 18412544328239764721 21362267 313 18060145332641589009 232437 2 18412263961617356295 439807 62 18187366485500728554 445580 126 9007055751937425860 5372103 7 15647921348057012388 57676310 1 16917347052418206414 57676310 108 17345207602312525110 57676310 82 17986093314990175616 57828716 16 17275111595638713161 59520757 100 16443917192799275402 59521506 201 12686248239856503830 9962374 69 18342731944870577620 > 570.36 38.25 3.37 1.01 108.22 0.65 0.12 -28 6.03 -6.24 -0.34 -2.18 -0.42 -0.23 > 1141.73 > 335.1 > 2 5 10 $$$$