51051588 -OEChem-04242421133D 52 55 0 1 0 0 0 0 0999 V2000 1.5226 0.9949 1.4223 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.2371 1.9086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 1.9200 2.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 1.9513 -1.9104 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 1.7910 -0.0199 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.8999 1.1304 0.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -1.3942 -0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 2.6695 -0.0069 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2908 3.9209 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 2.4922 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 3.4623 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.8826 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -0.1623 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 -1.2321 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 0.0361 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 0.2641 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -2.1232 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 -0.8453 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -0.4274 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -1.9236 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 0.1081 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 -3.2004 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -1.2749 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 -0.2627 2.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 -0.7395 -1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 -2.4467 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 -1.4309 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -3.3699 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -2.0273 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 2.9478 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 4.3641 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 4.6851 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 1.7904 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 3.0410 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 2.9452 -2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 4.2909 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 1.1943 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 0.8705 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 -0.6943 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 -2.6077 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 0.6043 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -3.9134 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 -0.7196 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 0.7991 2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 -0.7110 3.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 -0.8621 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -2.5271 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9524 -2.0868 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -4.1969 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 -2.6658 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9063 -1.3395 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1741 -2.6887 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 14 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 28 2 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 51051588 > 0.8 > 1 65 101 61 29 89 145 112 105 131 91 33 130 86 133 8 123 45 16 147 48 46 139 44 18 120 69 113 149 103 51 6 74 35 151 154 142 94 141 70 40 84 150 107 30 93 55 97 127 122 26 22 52 11 75 78 81 37 34 82 115 124 121 47 134 38 136 60 118 14 106 31 53 80 19 104 57 12 99 132 67 92 96 144 63 85 110 5 98 129 125 76 58 66 72 42 41 17 146 10 27 43 137 114 140 90 152 79 49 135 102 36 28 15 155 126 56 77 9 109 143 21 153 50 119 83 87 13 111 71 7 108 64 4 23 54 59 25 116 20 68 73 148 2 95 39 24 88 100 138 117 32 62 128 3 > 36 1 1.45 10 0.36 12 0.57 13 -0.01 14 0.31 15 -0.15 16 0.12 18 -0.15 19 -0.14 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.14 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 0.14 3 -0.65 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.85 6 -0.55 7 -0.62 8 0.42 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 5 8 9 10 11 rings 6 13 14 15 17 18 20 rings 6 16 19 21 23 25 27 rings 6 7 14 17 22 26 28 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 030AFC4400000001 > 80.0447 > 45.725 > 10076449 9 18059861645804134674 11135609 12 18335144181020920729 11477941 20 17612634079693096278 11488393 25 18042420182108137848 11828532 37 17314520421126724819 12156800 1 12890064490414406302 12363563 72 18187086130956444955 12596602 18 16200141136309425731 133893 2 17605867864870604701 13402501 40 18411412891117731703 13544653 18 18272369720147183914 13583140 156 16988551365002152353 13782708 43 18126844903348809406 14863182 85 18268427013416469664 15324884 4 18121746557581741456 17138139 8 16836548568704035151 17357779 13 18337379457572918821 17492 54 18115039596923794724 1813 80 18337124375339014625 19315092 285 17058907009972408223 1979834 28 18341894159912243867 20600515 1 17676498206778501365 20645477 70 18042961172183827709 20739085 24 18340486759158815508 20775530 9 18127417747857036390 21315764 371 17485920045710267323 21421861 104 18197245666137971337 23557571 272 18118397350404814236 23559900 14 17385997434121800693 25222932 49 17823123700250007507 255183 313 17253144740654371348 3737641 26 17845380942574906422 392239 28 17274238622535854418 4280585 95 18041267782316155208 437795 70 18120630480586761813 44802255 64 15509459985709390164 46194498 28 18187641470517909765 5309563 4 18410852157593905439 6287921 2 18272940448524183951 6669772 16 17902246833829248716 6823239 73 18040428923626741785 > 568.1 10.02 4.31 2.02 7.95 1.94 -0.54 -8.14 -2.19 -3.09 2.44 0.94 0.11 1.42 > 1229.171 > 312.6 > 2 5 10 $$$$