60187963 -OEChem-04162413123D 72 76 0 1 0 0 0 0 0999 V2000 -4.0192 2.5807 -2.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 4.1125 -0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -5.8445 0.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1289 -0.1963 -0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 0.3816 0.4214 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 2.0998 -0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -1.1851 -0.5596 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 3.8621 0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 0.2851 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 0.5092 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 -0.3361 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 -0.6707 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 1.5543 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -0.1634 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 1.2450 -1.0060 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3676 -2.0309 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 -0.1993 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 -2.3330 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 1.3792 -2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 3.4080 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 -3.0489 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3121 -0.1991 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7816 -1.0828 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 -3.6012 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -4.3212 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -4.5926 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 0.7315 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 -1.1288 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 5.1815 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5386 0.7323 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9339 -1.1281 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 5.2010 2.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8776 -0.1976 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2641 -6.0596 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0372 4.2733 2.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0440 0.7824 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 -0.2620 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4554 1.4860 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -0.0386 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -1.4249 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 2.3008 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 1.3200 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 1.5446 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 0.3580 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 -1.2289 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 0.5627 -2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 1.4114 -3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 -2.8659 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9841 -1.4959 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1131 -0.0454 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 -1.6488 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 -3.7589 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -5.1008 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7459 3.3283 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 2.6527 -3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 1.4630 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -1.8659 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 5.5038 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 5.8783 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 1.4825 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1929 -1.8558 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 4.9107 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 6.2244 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 -7.1057 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 -5.9242 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 -5.4464 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0600 4.5252 2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 3.2262 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 4.3656 3.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9888 0.6381 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2541 0.6384 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7031 1.7993 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 55 1 0 0 0 0 2 20 2 0 0 0 0 3 26 1 0 0 0 0 3 34 1 0 0 0 0 4 33 1 0 0 0 0 4 36 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 28 31 2 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 33 2 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 60187963 > 1 > 1 25 11 14 28 15 6 13 29 8 4 24 27 18 3 23 12 34 21 19 16 33 26 17 9 31 32 30 20 22 10 5 7 2 > 42 1 -0.68 10 0.21 11 0.21 12 -0.16 13 0.3 14 -0.33 15 0.48 17 0.41 18 -0.15 19 0.28 2 -0.57 20 0.69 21 -0.15 22 -0.14 23 0.26 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.3 3 -0.36 30 -0.15 31 -0.15 33 0.08 34 0.28 36 0.28 4 -0.36 48 0.15 5 -0.69 52 0.15 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 6 -0.66 60 0.15 61 0.15 7 0.05 8 -0.73 9 0.16 > 10.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 cation 1 7 cation 1 8 donor 4 5 9 10 11 rings 5 7 12 14 16 18 rings 6 16 18 21 24 25 26 rings 6 22 27 28 30 31 33 rings 6 6 9 12 13 14 15 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396653B00000001 > 112.9283 > 71.23 > 10411042 1 17974570504895760207 11049842 53 17905582438474925866 11062273 19 17833548272918912981 11434127 23 18342171151191121766 11488393 25 9363058895217242065 12390115 104 18270400460584028664 12788726 201 18337939139030016787 131258 43 17981617275202461284 13140716 1 18046901865150445159 13690498 29 18191302887273356182 13911987 19 18044071494133739701 140371 6 18411703205084000732 14068700 675 17823694372791997102 14790565 3 17906452125827113904 15064981 194 18335148613301024612 15160630 1 18052556373983472954 15230672 131 18120660124694079094 15324884 4 17840276111517568936 15361156 5 18272929470951350372 15927050 60 17981885238396181389 16090146 7 18335420111026248797 16114785 44 18270691857261786409 19304152 47 18049173167794274833 19319366 153 17766560144792361537 20771845 65 17836093634217193963 21033650 10 17917140594742112032 21120745 212 18193572266023849100 21133410 32 15359675655313788834 21716022 299 17245841715623235143 23559900 14 18265604567273157762 255183 451 17758675933557149135 283562 15 18339912720137990773 3418910 222 18191869144837216700 4073 2 18410856535030691270 4403749 210 18264778666300694985 4409770 3 18187632627291536887 563151 40 18126856992800260073 563151 97 18049430449504686733 57527295 17 17416389975195597244 57634706 229 18128833945020192848 6673363 416 18122356933313313996 6703917 75 18269006288224299632 > 697.46 15.44 8.31 1.72 49.2 2.05 -0.08 -0.42 1.7 -20.46 -5.09 -2.12 -2.14 -0.13 > 1501.474 > 387.6 > 2 5 10 $$$$