46861533 -OEChem-04182422173D 54 57 0 0 0 0 0 0 0999 V2000 0.1378 3.8209 2.5528 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -0.9011 -1.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9653 -0.0138 -0.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 0.9668 -1.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 0.0021 -0.8389 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 -1.5561 0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2467 -0.0622 -1.5932 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 -0.9601 -1.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 2.4597 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 0.3384 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 0.9442 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 0.2401 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 3.1116 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 -0.8527 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -0.9175 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 0.9655 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 -0.9191 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7143 -2.0762 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -1.5461 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 0.3367 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 -1.4596 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6546 -1.0822 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 -1.1429 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 3.9906 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 2.9322 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9732 -2.0064 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0556 -1.8054 1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -2.4210 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -2.1036 2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9831 -2.7319 2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 4.4492 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1556 2.7701 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 2.8164 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 1.4498 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 1.6494 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -1.4232 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 1.9219 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3114 -3.0933 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 -2.5218 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0356 0.8811 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 -2.4645 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -0.6512 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 4.2793 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 2.3224 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4571 -1.0261 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6988 -2.7664 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7302 -2.1766 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4582 -0.7950 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1633 -1.8876 2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7972 -2.5216 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 -2.9137 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 -2.3650 3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2835 -3.4740 2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 5.1238 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 12 2 0 0 0 0 3 22 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 24 1 0 0 0 0 13 25 2 0 0 0 0 14 21 1 0 0 0 0 14 23 2 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 28 2 0 0 0 0 23 29 1 0 0 0 0 23 42 1 0 0 0 0 24 31 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 46861533 > 1.2 > 1 9 27 105 26 56 66 54 79 45 6 107 51 29 48 82 18 74 119 114 41 7 68 49 118 65 14 62 35 84 67 34 112 63 95 116 73 109 90 111 11 77 50 47 60 30 12 85 87 70 100 8 58 113 53 83 78 96 80 76 81 24 23 5 99 120 89 28 64 55 97 43 57 108 20 69 13 72 88 61 86 17 59 38 10 21 98 52 25 71 46 110 2 3 115 42 19 94 39 32 92 101 22 103 31 36 75 16 104 33 106 4 93 15 40 102 117 44 91 37 > 41 1 -0.08 10 0.12 11 0.32 12 0.57 13 -0.18 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 0.23 22 0.57 23 -0.15 24 -0.15 25 -0.11 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.11 36 0.15 37 0.15 39 0.15 4 -0.48 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 5 0.31 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.55 7 -0.42 8 -0.23 9 0.48 > 9 > 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 18 26 27 hydrophobe 5 1 13 24 25 31 rings 5 5 7 8 14 21 rings 6 10 15 16 17 19 20 rings 6 14 21 23 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CB0CDD00000001 > 88.5795 > 40.701 > 10622 236 17606097512661727154 11456790 92 18339658797850926555 11646440 116 18342746221178443023 117089 54 18120940499827209854 12166972 35 18113622300254187997 12422481 6 16988841670621605217 12516196 113 18413107281506646822 12539745 222 17774167774078968402 12788726 201 18339647750409121810 13383668 262 15358256138678762491 13533116 47 17894911849445866566 13631057 29 18334860490062378028 13726171 33 17916876721264340440 13782708 43 18188206615574665935 13899415 154 18410016558542134611 14068700 675 18261387815642533010 14400156 413 18115015441938759829 14955137 171 18412542141521051995 15347590 135 18339349860626991576 15420108 30 16985173875883039276 15927050 60 17834397104691043342 19301679 30 18269843025236883263 19309040 13 13253645743317267306 19315092 285 17531511089371779378 20775438 99 13551462670561672368 21033648 29 16558752278547350115 21344244 78 17346322639423382289 21639891 77 18340478964121046033 21703447 108 17620186968124017423 21792965 20 18119214412683573755 23522609 53 17898038809223795437 23559900 14 17604148259466542879 25269216 80 18198640843879121470 27425 322 12103843458108110373 3411729 13 17914048961328968344 345986 75 18335692819731569418 397830 11 14764061337551001751 4112364 45 14692281919690481563 46194498 28 15502376776641283926 469060 322 18199763452601182160 6086070 43 18340476834375708853 6697151 62 18270383006543527453 9981440 41 16768986452467966148 > 605.17 16.53 4.75 2.02 18.67 6.72 -0.83 -22.33 -2.31 0.33 -3.57 -1.67 0.45 -1.3 > 1291.411 > 338.3 > 2 5 10 $$$$