52914808 -OEChem-03282408033D 60 64 0 0 0 0 0 0 0999 V2000 1.5501 0.6209 -2.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 3.6498 0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4391 1.4307 1.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 0.0930 -1.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 2.1357 -0.8195 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7816 0.2979 -0.2262 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5151 -1.5609 0.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 0.4443 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 -1.1804 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 1.6576 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 0.9256 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 3.0078 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 2.5748 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 -2.3430 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 2.5132 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -0.3986 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 2.0243 1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0263 -0.0355 1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8281 1.1760 2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -3.3611 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -2.4065 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 2.3672 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 2.1998 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 -4.5063 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 -4.4427 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 -3.4882 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 1.9077 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 1.7402 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 1.5944 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 -5.6634 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 1.1161 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0372 -0.3273 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 -0.1605 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5935 -1.1100 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9430 -0.7927 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8237 -1.6998 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -1.2828 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -1.1801 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 3.0621 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 4.0326 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 -1.3315 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 2.9674 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 -0.6967 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 1.4611 2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 -3.3454 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 -1.6286 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 2.6124 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 2.3166 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 -5.2319 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 -3.5262 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 1.7981 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 1.5479 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -5.4527 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -5.8714 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 -6.5746 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 0.0661 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3702 0.4254 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0906 -1.2618 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5152 -0.6950 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3004 -2.3197 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 31 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 6 56 1 0 0 0 0 7 35 2 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 23 28 2 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 34 36 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > 52914808 > 1 > 1 59 46 50 27 47 66 44 65 42 25 30 7 64 41 55 16 31 43 68 28 20 61 32 56 45 53 6 15 60 37 11 63 52 35 36 13 48 21 12 49 67 39 18 57 58 62 54 40 34 23 26 51 17 19 2 5 29 14 38 24 4 22 10 33 8 3 9 > 53 1 -0.57 10 0.09 11 0.69 12 0.44 13 0.54 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 0.14 31 0.54 32 0.12 33 -0.15 34 -0.15 35 0.16 36 0.16 4 -0.48 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 7 -0.62 8 0.12 9 0.44 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 acceptor 6 14 20 21 24 25 26 rings 6 15 22 23 27 28 29 rings 6 4 5 8 10 11 13 rings 6 7 32 33 34 35 36 rings 6 8 10 16 17 18 19 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03276A7800000001 > 112.9687 > 50.774 > 10190108 129 18411696587246500302 10316853 100 18411141363675175070 11443803 9 17605014649175796044 11478447 30 17755289077030079131 11828532 37 17240773938114079385 12596602 18 17346887732364985193 12977781 61 17827335723052970116 1361 2 18409733980064751795 14537116 161 9078846164480993147 14910700 183 18339352093398113808 15183329 4 13912591767763465253 15347590 135 17989481944046658672 15448158 91 18050845516479371614 15510800 12 18113629988461899699 19301679 30 18410862053768884521 19315092 285 18129664084503489418 20028762 73 18340764931216089374 20609170 109 16306782537850647658 20775530 9 17754754727188858682 21057603 30 11526520809154071402 21197605 99 18343017822189052398 22122407 14 9583523144497575375 22956985 138 18119241758740814858 25222932 49 18343580724617882444 50009960 94 17898271828052600026 5104073 3 17703518688395209009 58902169 19 11963383072853517937 86090 222 18335428962679272866 9831232 110 18260833687921307125 > 703.33 18.68 5.92 1.81 44.6 8.24 -0.08 6.83 6.72 -7.08 0.89 -0.99 -0.62 0.95 > 1554.757 > 372.5 > 2 5 10 $$$$