60184396 -OEChem-04252410423D 62 66 0 1 0 0 0 0 0999 V2000 3.4711 -4.1451 0.1706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 -4.4245 -1.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 4.9703 -0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 0.5404 1.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7522 -2.7984 0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 0.0985 -0.4801 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 1.9614 -1.5228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 -0.7220 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 -0.4921 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 -0.0081 2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 0.0084 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -2.1921 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 -0.7548 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -2.2383 -0.1897 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3765 1.3767 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 0.3692 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 1.4020 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -2.8534 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -3.9245 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 2.6091 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 -0.2865 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 0.9268 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 2.5902 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9926 -4.5474 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 3.8041 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 3.7928 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 2.3000 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9503 0.0703 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 -5.7205 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3416 2.7626 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 0.6327 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 4.8922 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 -0.1160 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -1.3740 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 -0.6911 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 0.7447 2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 -2.2621 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -2.7320 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 -2.4927 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 0.9091 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -0.6775 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -2.9429 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 -2.2793 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 2.6562 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0466 -0.2443 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 -1.2897 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 0.4089 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 2.5252 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -4.8879 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -3.8067 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 4.7484 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 -4.5226 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9698 2.9965 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 -1.0057 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 -6.4970 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 -6.1722 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 -5.4158 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5272 3.8249 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3398 0.0080 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 5.9182 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 4.4597 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3728 4.3696 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 52 1 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 30 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 23 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 60184396 > 1 > 1 13 12 10 5 14 15 11 8 4 6 9 3 7 2 > 38 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 0.41 17 -0.15 18 0.28 19 0.57 2 -0.57 20 -0.15 21 0.26 22 -0.14 23 -0.15 24 0.06 25 -0.15 26 0.08 27 -0.15 28 -0.15 3 -0.36 30 0.16 31 0.16 32 0.28 4 -0.69 44 0.15 48 0.15 5 -0.66 51 0.15 52 0.4 53 0.15 54 0.15 58 0.15 59 0.15 6 0.05 7 -0.62 8 0.16 9 0.21 > 7.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 11 13 15 17 rings 6 15 17 20 23 25 26 rings 6 5 8 11 12 13 14 rings 6 7 22 27 28 30 31 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396574C00000001 > 96.7534 > 66.155 > 10930396 42 17976789066801555450 1100329 8 18339371863638569914 12788726 201 17252588980517414659 13140716 1 18122086418622669656 13911987 19 18120394080769719046 14294032 229 17905902726896789137 15198563 99 17474108082519006421 15439362 3 18410290337196387844 15484559 13 18268994189491383143 15664445 248 18125723387542902895 15950262 2 15432044320968676174 17899979 129 18409451358590904965 17980427 26 17242427616481940040 18681886 176 18267575827891634539 20642791 105 17981874560907049872 20775438 99 17843099640392923285 21033648 144 18261685882099436145 21304303 282 17623255653336520632 21857420 4 17614837414188510133 22033318 11 17050796742045773329 22121540 332 17458888358962846388 23559900 14 18269256986350979961 238 59 18410579483068351547 23929065 36 17406255007950821000 24771293 8 18127968616842446682 3380486 145 17402912019870571168 376196 1 18114178640479949913 44317340 157 18408322164929150461 46194498 28 18263074415303937477 59025328 239 17621581836336559407 6004065 56 18338792312771724234 6443956 14 18192998105946867670 6677587 24 17611417031868926645 7399639 24 18045523038602844003 > 621.01 10.11 8.07 1.33 11.92 6.05 0.18 -12.92 -4.59 -5.44 -2.55 0.85 0.08 -0.31 > 1353.435 > 339.3 > 2 5 10 $$$$