46944230 -OEChem-04262422273D 54 57 0 1 0 0 0 0 0999 V2000 4.1608 -2.9177 -0.7705 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 0.2989 0.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 3.1629 -2.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 3.0228 0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 0.3583 -2.7787 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1852 0.8084 3.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -3.6597 -0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8688 -0.6117 0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 -1.1771 -0.2481 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -1.3504 0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 2.1173 -1.2605 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0726 2.5657 0.2008 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2245 0.8707 -1.4664 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4585 1.3945 1.1088 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5940 -0.2135 -0.4383 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4068 1.7492 2.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 -1.3222 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 -2.4135 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 -3.4768 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 -2.5389 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -1.1626 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 -2.2526 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 0.1128 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5346 -0.7917 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0358 -2.0672 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6662 0.2982 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4774 0.4562 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2037 0.7137 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3627 1.2751 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 1.7903 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9745 2.3516 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7011 2.6090 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 1.9043 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 3.4165 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 1.1428 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 1.0528 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -0.5889 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 1.7176 2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8360 2.7396 2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 3.9428 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 2.2483 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 0.1184 -2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1412 1.0564 4.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -4.5238 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -0.4991 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 -3.2680 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 0.9697 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7086 -2.9192 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 1.2989 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 0.0792 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5789 1.0793 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6065 1.9881 -2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6639 2.9892 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1783 3.4464 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 20 2 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 44 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 46944230 > 1 > 1 45 38 7 58 18 6 9 5 39 46 28 65 34 20 54 49 16 50 59 17 31 55 8 2 26 57 53 60 37 64 25 14 48 51 11 44 15 36 62 30 61 12 32 66 3 13 42 21 43 29 56 22 67 4 19 24 63 40 35 47 27 23 33 10 52 41 > 47 1 -0.08 10 -0.55 11 0.28 12 0.28 13 0.28 14 0.28 15 0.46 16 0.28 17 0.2 18 0.14 19 -0.11 2 -0.56 20 0.72 21 0.12 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.57 8 -0.17 9 -0.57 > 8.2 > 17 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 9 17 18 19 rings 6 2 11 12 13 14 15 rings 6 21 22 23 24 25 26 rings 6 27 28 29 30 31 32 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC4FE600000001 > 92.7862 > 86.3 > 10554248 39 17988364746244827679 10692045 39 15140955124142487193 10835480 77 18411136914379180771 10883706 89 17168687640403718242 11007060 377 18260276244464547963 11386260 185 18200881660590648406 11505856 67 17690571101306562966 12422481 6 17603585244487018303 12661589 4 9655573019930859896 13111901 137 18342166740344884041 13878862 14 18338789027227192694 14117953 113 18411703171473478412 14211702 104 10087640386552818511 14556957 393 17274264929590311697 14931854 50 17987817279595649892 15082195 135 18058452006649760523 15183329 4 18411986862532410257 19053607 189 18338237188755079296 20058555 10 18336270068232927805 20511986 3 18341888589593485415 20691028 202 18410858716636700681 20715895 44 18341330071950744658 21033648 29 18041001726557127027 21585482 310 7997972405330576937 21859007 373 17750506296248347509 23522609 53 16987734407184106235 23559900 14 18339930298806922995 24204213 29 15864618477005770216 249057 25 17202488792890568395 2748736 6 18408599279985969973 328310 630 18201446840217502569 3504750 166 12396300349448064315 3534868 343 17343511003286512455 3862424 121 13110668528385809765 3918712 181 18342459296179118584 4169191 19 18411423895604601017 44249763 50 17988072413363679095 44317340 157 18340773654590385143 44555599 121 18057615261516884001 504579 68 17918000434188173647 5109719 28 18115040670702392321 58902169 19 17774431673506127191 6898599 12 18272652394148478983 9849439 229 18268147733552889874 9980921 177 17314220073514335649 > 611.35 23.24 4.25 1.92 33.14 1.14 0.4 -21.4 0.83 -3.81 -0.85 -3.55 -1.57 2.33 > 1311.051 > 338.4 > 2 5 10 $$$$