60185299 -OEChem-04192419153D 68 70 0 1 0 0 0 0 0999 V2000 -3.6264 -1.8287 -0.8920 S 0 0 1 0 0 0 0 0 0 0 0 0 -4.2964 -0.6789 -1.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 0.4150 -3.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -3.2631 1.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 -1.3697 0.1904 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1148 -0.2586 0.2801 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 -1.2088 0.7051 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -0.0922 0.0394 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2652 -0.4696 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 -2.3810 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 -1.7918 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 0.5228 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7377 -2.4214 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 0.2646 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 -2.3700 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -0.2167 -2.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 -3.9031 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 -2.2299 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4842 -1.5947 1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 -1.5573 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 1.6598 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 -2.0817 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 2.6007 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 2.0680 -1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 3.9498 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 3.4171 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 4.3580 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 -1.5875 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 4.9314 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5733 -2.1388 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 4.6703 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5636 -1.1282 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 5.7142 2.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 0.5843 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 -3.3210 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 -2.5767 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 1.5189 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 0.8612 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 -3.3996 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -0.1793 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -1.2661 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 -4.3078 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -4.0913 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5329 -4.4965 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8912 -2.6273 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -1.1720 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3655 -2.7493 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3265 -1.7485 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 -0.5131 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 -1.8881 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 2.2632 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 1.3489 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -0.0680 -4.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 3.7346 -2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -0.2582 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 5.4048 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 -2.3382 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 -0.6953 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 5.9642 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6078 -2.4405 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0305 -3.0369 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 3.6610 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 -0.8622 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 -0.2122 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0632 -1.5476 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 5.7221 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 6.7164 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 5.4935 3.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 3 16 1 0 0 0 0 3 53 1 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 20 2 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 55 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 60185299 > 1 > 1 25 33 19 22 38 34 37 11 12 21 27 20 28 31 10 26 5 35 8 24 36 15 14 13 18 4 30 16 29 17 3 7 2 32 9 6 23 > 35 1 0.37 10 0.41 11 -0.14 13 0.19 14 0.31 15 -0.15 16 0.28 2 -0.5 20 0.4 22 0.54 23 -0.15 24 -0.15 25 0.03 26 -0.15 27 -0.15 28 0.3 29 -0.18 3 -0.68 31 -0.29 33 0.14 39 0.15 4 -0.57 5 -0.6 51 0.15 52 0.15 53 0.4 54 0.15 55 0.37 56 0.15 59 0.15 6 -0.62 62 0.15 7 -0.73 8 0.41 9 -0.14 > 10.6 > 11 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 33 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 donor 4 13 17 18 19 hydrophobe 5 5 8 9 10 11 rings 6 21 23 24 25 26 27 rings 6 6 9 11 14 15 20 rings > 33 > 2 > 0 > 1 > 0 > 0 > 1 > 2 > 03965AD300000001 > 112.8929 > 55.901 > 10165383 225 17539697215128167061 10794284 68 18124909830875198728 1100329 8 18336825282818425545 11115154 58 17768767015728604909 11331351 85 18272936011590708975 11607047 74 17339814763305709639 12160290 23 17619308093054820048 12788726 201 17907549472754410470 131258 43 18270971249385080108 13140716 1 18336816486039127283 13911987 19 18186524293885662142 14068700 675 18411140246693580058 14114211 68 17465400993940886973 14790565 3 17330273866550023240 14955137 171 18340205297030401858 15131766 46 15766636730461307706 15927050 60 17616260620975877302 16114785 44 17983004549280146153 17980427 26 17551503771092363469 21049683 271 17895484742412063142 21120745 212 18339930316334412592 21304303 172 18341337690711122225 21927370 108 18041572342995179474 23559900 14 18192423280905336635 24771750 20 17682415985087698374 283562 15 18262234405384395370 350125 39 17754167892758871589 3552219 110 17969529089478551442 376196 1 16618714471496575113 56638632 10 17551209088812136760 5912855 24 18120655730403958706 6086070 43 18412537743959500071 6442390 28 17253713192776318469 6669772 16 17902239145879311196 > 650.42 11.02 7.31 2.21 7.78 13.51 -1.19 -17.67 -0.05 -1.37 4.65 -0.86 1.88 -1.94 > 1360.731 > 371 > 2 5 10 $$$$