60193712 -OEChem-04252410493D 65 69 0 1 0 0 0 0 0999 V2000 2.6739 3.4594 1.4179 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 -0.6383 0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9759 1.5414 -0.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 -2.9860 0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 0.5673 0.7211 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 2.2524 -0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 1.3894 -0.5633 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 -1.0169 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -2.0266 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 -2.2074 1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 -5.0705 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 -0.4778 1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 0.1558 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 -4.2359 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 -5.8728 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 -6.5658 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 1.4024 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 1.7977 0.4804 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1394 0.2294 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 1.5675 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 2.8034 1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 0.3671 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 -0.6716 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 3.6477 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6686 2.0380 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 -0.2132 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 1.1222 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 1.3406 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 2.7456 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1639 0.6337 -2.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1331 2.9218 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 -1.7087 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -2.3299 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 -2.6101 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.0346 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 -4.6317 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -1.2825 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -0.0241 2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -4.0910 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -4.7957 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 -5.9622 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -5.8521 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -7.0097 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -7.1221 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 2.2402 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 2.3164 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 3.5738 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 -1.7214 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 4.2541 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 3.8682 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 3.8630 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 3.0869 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3337 -0.9172 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 2.2104 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 4.0866 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8342 0.7675 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7836 2.7181 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 3.2397 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 3.3685 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1689 0.5771 -2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7814 -0.3880 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 1.1591 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1910 3.0798 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5652 3.1949 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8976 3.5647 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 55 1 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 60193712 > 1 > 1 8 9 5 3 14 16 4 2 15 10 6 11 13 7 12 > 38 1 -0.68 10 0.21 11 -0.19 12 0.3 13 -0.16 14 0.37 15 -0.2 16 -0.2 17 -0.33 18 0.48 2 -0.57 20 -0.15 21 0.28 22 0.69 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.08 28 0.3 3 -0.36 31 0.28 36 0.1 4 -0.69 41 0.1 42 0.1 43 0.1 44 0.1 48 0.15 5 -0.66 52 0.15 53 0.15 54 0.37 55 0.4 6 0.05 7 -0.73 8 0.16 9 0.21 > 8.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 3 28 29 30 hydrophobe 4 4 8 9 10 rings 5 6 13 17 19 20 rings 6 19 20 23 25 26 27 rings 6 5 8 12 13 17 18 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967BB000000001 > 90.6701 > 61.079 > 10010297 198 17693972633821728473 10411042 1 16680332228081419778 10906281 52 18187373069612234225 11488393 25 18192441766302147595 12160290 23 17753868808706345811 12788726 201 17973719474448202874 13140716 1 18266156449122764305 13540713 4 17627232604723337688 13690498 29 17761518154509405406 13692114 37 18267843130330674027 13757389 114 18190187973327893597 138480 1 17836919006703659179 13911987 19 18408609166774267445 13944108 23 18119523228974730517 14114211 68 18191605063733593973 14114211 80 18340221742507508217 14790565 3 18408324376035727481 15131766 46 14853303267622540836 15444296 8 17693390244635153750 15484559 13 18201151075035506246 15775530 1 17838611520081401776 15927050 60 18194667379873815186 15968369 26 18264198124160916875 17539 30 17978512262765645678 1813 80 14692300534359128728 19591789 44 18338228362407245731 20028762 73 18200584934533774503 20775438 99 17769912877994163646 21344244 181 18270697410454280310 22393880 68 18342165705246839069 22849339 104 18195550279200222974 23366157 5 17828205389484651851 23559900 14 17978779117800106027 23566358 27 17834688097441888913 24180151 248 17828210887475860197 24771750 20 18263373498750276327 3103668 31 17976533138021301711 345986 75 12319186027501744156 4017518 198 18270397184489943614 4280585 95 16968287116388947706 4461854 278 18122082038057884179 6898599 12 18118134795044035564 > 600.43 10.17 7.71 1.45 1.16 17.71 -0.13 -13.62 -6.66 -0.08 -1.88 -1.51 -0.35 0.38 > 1285.78 > 337.2 > 2 5 10 $$$$