1022943 -OEChem-03282421383D 50 52 0 0 0 0 0 0 0999 V2000 -1.4829 -0.0926 1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -1.6150 0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 0.8817 1.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 1.0710 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -1.0808 -0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 2.2379 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 3.4870 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 2.1267 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 3.4471 -1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 2.5396 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 -0.0135 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -1.1131 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 -2.0711 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -0.0797 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -0.2272 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 -2.0969 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 0.7654 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7453 0.9045 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -0.5023 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -1.4917 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 -1.6308 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 -2.5807 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 1.9882 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1287 -0.6765 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 -2.3837 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 -1.7933 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 2.3667 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 3.5378 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 4.3806 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 2.8396 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2336 1.1323 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 4.4525 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 3.0341 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 1.6560 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0438 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 1.0334 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -1.8236 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 -2.8593 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 1.8918 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -2.3980 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 -2.6262 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 2.8992 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4541 2.0919 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 1.9464 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 -3.0211 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7081 -0.2987 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -1.7311 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4336 -0.1524 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -2.6392 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 -1.4549 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 36 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 1022943 > 0.8 > 1 118 15 90 85 133 142 117 139 52 91 35 94 79 102 37 141 106 49 137 33 92 43 59 98 124 63 27 18 123 99 100 89 82 41 38 130 66 87 47 134 140 125 45 119 97 81 114 12 108 80 19 132 40 7 53 75 36 16 76 126 107 17 26 86 60 11 78 143 31 93 46 29 115 61 8 25 131 28 88 71 10 72 9 113 109 112 129 44 13 95 69 104 84 128 23 24 48 83 39 135 144 127 62 136 67 55 101 21 70 51 34 57 3 96 122 22 30 65 138 64 56 74 20 121 103 4 73 42 32 116 54 50 110 6 68 58 111 105 2 77 120 14 5 > 31 1 -0.57 11 0.62 12 0.12 13 -0.11 14 0.54 15 0.09 16 0.09 17 -0.14 18 -0.15 19 -0.14 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.14 25 -0.15 26 -0.01 3 -0.57 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 45 0.15 49 0.15 5 -0.54 50 0.15 6 0.3 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 16 22 25 26 rings 5 6 7 8 9 10 rings 6 15 17 18 19 20 21 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 000F9BDF00000001 > 67.4271 > 40.603 > 10165383 225 18200600168946044209 10411042 1 18266178525650349495 105312 117 18192712245946062117 10595046 47 18409449215601878598 10670039 82 18263096538707269140 11045515 52 18263920115464738367 11101153 10 18263087780804845460 12107183 9 17903349308894489074 12236239 1 18130794515938770010 12403259 415 17989200469654964256 12788726 201 18261381278512632331 13583140 156 17846769694643216070 14347332 77 18412541024697556214 14508225 48 18339352085071689397 14713325 29 18410575059558179767 15276724 80 18340768242772985853 15575132 122 18412546534955948638 16087824 20 18337389345975595597 17492 54 18117534286208148597 17844677 252 18410298029877609574 17980427 26 16373528429409772593 21033648 144 18343013355618613652 21049683 271 17981328107590735041 21236236 1 18412263934766033455 21307412 95 17555190060235069206 2132832 1 18041284369237435340 21641784 216 18261685868650051837 21709351 56 18409733950579950044 22393880 68 18412825755681281986 23227448 37 18410291363434732341 23419403 2 17345452942889778665 23522609 53 17699882740453592904 23557571 272 18342182180450755420 23559900 14 18056191616595606282 255183 451 17836921575405858711 283562 15 18335135406344920563 350125 39 18343305898155619577 376196 1 16812912985743885245 4214541 1 18413110541824355984 4409770 3 18412537692319756671 497634 4 17774736336668078360 5104073 3 18412539895600835818 5171179 24 17986937743487254065 5283173 99 18410290281487861408 531348 171 18411419466918442154 559249 180 18339922615721924898 5969126 39 18341887533004767415 7164475 11 18410291440796468878 7237137 82 18341615931640918189 > 507.5 14.65 3.87 1.06 21.49 2.36 0.1 -1.64 -2.79 -6.64 -1.24 -0.95 0.14 0.37 > 1092.221 > 280.5 > 2 5 10 $$$$