60192432 -OEChem-04242406463D 71 75 0 1 0 0 0 0 0999 V2000 8.1304 0.4688 -1.9711 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 -0.8606 0.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 -3.9038 0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 6.1871 -0.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -1.9090 0.3355 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -0.3096 1.1811 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 1.4213 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -3.5976 -1.1009 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 -0.0327 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 -0.2286 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 0.5390 2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 -1.4051 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 0.8811 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 0.3820 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 -1.0452 0.1349 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0318 -0.9647 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 -0.2456 2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 2.2903 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 2.5958 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1304 -1.3091 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -0.9999 1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 -3.1887 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 3.3437 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 3.8914 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 -0.6074 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 4.6444 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 4.9131 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 -4.8794 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 0.4753 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 -1.3266 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 -5.9632 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 0.8385 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 -0.9635 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1365 0.1192 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 6.3973 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8735 -5.6478 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 -0.7674 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 0.7509 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 1.5785 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 0.5628 2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -2.1614 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 -1.2967 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 -1.2331 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -2.0170 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 -0.9512 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 0.2760 3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -1.2496 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4184 1.3366 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 -2.3820 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8988 -0.7974 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8238 -2.0916 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -0.7403 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 3.1652 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 4.0325 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 5.4469 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 -3.0382 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0389 -1.0428 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6724 -5.1758 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2074 -4.7411 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 1.0458 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 -2.1833 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 -6.9136 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 -6.1010 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5618 1.6817 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4843 -1.5254 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 7.4651 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6061 6.1616 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 5.8598 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 -4.7509 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4155 -5.4927 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 -6.4795 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 20 1 0 0 0 0 2 57 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 48 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 8 56 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 16 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 36 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > 60192432 > 1 > 1 51 13 49 11 53 28 25 29 52 10 48 34 47 15 41 30 24 8 45 31 37 40 22 6 42 26 4 36 32 12 9 14 23 43 35 39 44 50 17 19 5 27 46 38 33 20 7 16 21 18 2 3 > 41 1 -0.19 12 0.3 13 -0.18 14 -0.33 15 0.48 16 0.27 17 0.27 19 -0.15 2 -0.68 20 0.28 21 0.41 22 0.69 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 0.3 29 -0.15 3 -0.57 30 -0.15 32 -0.15 33 -0.15 34 0.19 35 0.28 4 -0.36 48 0.27 5 -0.66 53 0.15 54 0.15 55 0.15 56 0.37 57 0.4 6 -0.81 60 0.15 61 0.15 64 0.15 65 0.15 7 0.03 8 -0.73 9 0.18 > 9.6 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 donor 5 7 13 14 18 19 rings 6 18 19 23 24 26 27 rings 6 25 29 30 32 33 34 rings 6 5 9 12 13 14 15 rings 6 6 9 10 11 16 17 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039676B000000001 > 83.6513 > 71.222 > 10290309 65 18196938755626111195 10940486 97 18269842076597184587 11049842 53 17691103956392206978 11093857 51 17618190950697791424 11315621 246 18271248313346300022 11477941 20 18339080522942950948 11763715 3 18191875732509031254 12788726 201 18260825986253615898 13690498 29 18271527619322639918 13757389 114 18411984654765537501 14114211 68 17693932995426537617 14117953 113 18341037611176282319 14675019 173 18123185964547763551 14790565 3 17687743840163131144 15198563 99 18339921631435637822 15219463 3 17626994925237357587 15324884 4 17559082532922664200 15439362 3 17329706518460803048 15575132 122 18117562820905882528 15684970 41 17975997649408093987 15705408 1 17758948612392514581 15721738 15 17770494232546812888 15876981 60 18261679276439209230 16087824 20 18409444762311636341 19304144 158 18271517698665370608 20101258 96 18191312769459724707 21716022 299 17690848186578283127 21796203 349 17901138461725743019 23576562 1 18119801663715222671 24180151 248 17982446302833229184 24771750 20 17690280413228680917 255183 451 17910109449531364687 376196 1 17684090175607005899 44249763 50 18340196420071719976 5219985 13 18046623400334054668 550186 7 18269836428509553484 6058803 2 17969765416255439330 6700243 42 17985016853580893214 6898599 12 18334858256310742684 7808743 9 18117836590901025600 > 696.06 14.34 9.22 1.58 36.18 3.47 0.28 -3.42 -5.72 -23.14 -5.89 1.29 -0.51 0.02 > 1498.907 > 386.2 > 2 5 10 $$$$