5464646 -OEChem-06191319473D 60 67 0 0 0 0 0 0 0999 V2000 0.2756 -4.8032 -0.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 4.8031 0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -4.9128 -0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 4.9128 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 -1.0820 0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 1.0821 -0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 -4.9126 -0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 4.9125 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -0.7079 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 0.7079 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 -1.4106 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 1.4106 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -1.4106 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 1.4106 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 -0.7134 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 0.7134 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -0.7134 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 0.7134 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -2.8239 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 2.8239 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 -2.8240 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 2.8239 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 -1.4844 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 1.4845 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -3.5798 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 3.5796 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -3.5517 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 3.5517 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 -1.4844 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 1.4844 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 -2.8761 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 2.8760 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 -3.5517 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 3.5517 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 -1.0835 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 1.0835 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -2.8761 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 2.8761 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1718 -1.9170 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1721 1.9170 -1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 -3.4564 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 3.4565 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 -0.2029 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -1.1596 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 0.2029 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5709 1.1597 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 -3.4372 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 3.4592 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5567 -2.9068 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0038 -1.4216 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3669 -2.0456 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5571 2.9067 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0041 1.4213 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 2.0457 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -5.2076 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 5.2077 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 -0.4716 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 1.7941 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 -5.3009 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 5.3010 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 26 2 0 0 0 0 3 27 1 0 0 0 0 3 55 1 0 0 0 0 4 28 1 0 0 0 0 4 56 1 0 0 0 0 5 29 1 0 0 0 0 5 57 1 0 0 0 0 6 30 1 0 0 0 0 6 58 1 0 0 0 0 7 33 1 0 0 0 0 7 59 1 0 0 0 0 8 34 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 25 1 0 0 0 0 19 27 2 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 21 25 1 0 0 0 0 21 33 2 0 0 0 0 22 26 1 0 0 0 0 22 34 2 0 0 0 0 23 31 2 0 0 0 0 23 35 1 0 0 0 0 24 32 2 0 0 0 0 24 36 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 37 2 0 0 0 0 30 38 2 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 43 1 0 0 0 0 35 44 1 0 0 0 0 36 40 1 0 0 0 0 36 45 1 0 0 0 0 36 46 1 0 0 0 0 37 47 1 0 0 0 0 38 48 1 0 0 0 0 39 49 1 0 0 0 0 39 50 1 0 0 0 0 39 51 1 0 0 0 0 40 52 1 0 0 0 0 40 53 1 0 0 0 0 40 54 1 0 0 0 0 M END > 5464646 > 0.8 > 1 > 38 1 -0.57 19 0.09 2 -0.57 20 0.09 21 0.09 22 0.09 23 -0.14 24 -0.14 25 0.4 26 0.4 27 0.08 28 0.08 29 0.08 3 -0.53 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.08 35 0.14 36 0.14 37 -0.15 38 -0.15 4 -0.53 41 0.15 42 0.15 47 0.15 48 0.15 5 -0.53 55 0.45 56 0.45 57 0.45 58 0.45 59 0.45 6 -0.53 60 0.45 7 -0.53 8 -0.53 > 2 > 18 1 1 acceptor 1 2 acceptor 1 3 donor 1 39 hydrophobe 1 4 donor 1 40 hydrophobe 1 5 donor 1 6 donor 1 7 donor 1 8 donor 6 10 12 14 20 22 26 rings 6 11 15 19 23 27 31 rings 6 12 16 20 24 28 32 rings 6 13 17 21 29 33 37 rings 6 14 18 22 30 34 38 rings 6 9 10 11 12 15 16 rings 6 9 10 13 14 17 18 rings 6 9 11 13 19 21 25 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 986 > 0053624600000001 > 267.4211 > 91.747 > 10290309 65 18193836183000440181 10675989 125 18337938082837346543 1100329 8 18410853218165782792 11513181 2 18129938962389588015 13140716 1 17835249217876249131 1361 2 18266734675894860521 138480 1 16465582660606180328 144659 178 17905335018018922574 14790565 3 17762063537345102097 15320467 1 18411136947995049090 16112460 7 18055644914941523745 19591789 44 18410857637676626377 19930381 70 18122342651232770346 20764821 26 18410293592511780373 20775438 99 17622678341708625799 22311459 1 18410856559687262348 23559900 14 18411410692152394624 350125 39 18410299137314559512 3882209 13 17905845328548182975 463206 1 17905333918185586393 > 776.23 9.25 7.87 0.76 1.17 0 0 0 0 -1.48 0 0.83 0 1.05 > 1862.412 > 380 > 2 5 10 $$$$