46948307 -OEChem-04232404343D 42 45 0 0 0 0 0 0 0999 V2000 -6.2160 1.6064 -1.2427 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 3.4481 -0.0674 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2746 1.7262 0.6938 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 0.1868 -0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 -3.3793 -0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9878 1.6753 0.6855 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 -1.1615 0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 3.0233 0.8189 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 -0.8625 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -1.0079 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3933 0.5072 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 -2.2123 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -1.9939 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 1.2293 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 1.0975 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 -3.3242 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -3.2196 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 -2.3143 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -0.9579 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 0.8762 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 2.3009 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 0.2735 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 -1.9892 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8721 1.5954 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 0.4739 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 -1.7890 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 -0.5573 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9575 2.6508 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1691 2.0981 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 -1.9311 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 2.1029 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 -4.2956 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 -4.1016 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 -0.3538 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 0.0460 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 2.6276 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 1.0821 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 -2.9693 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7055 1.3386 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3557 -2.5944 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3482 -0.4563 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8633 3.2434 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 18 2 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 34 1 0 0 0 0 8 21 1 0 0 0 0 8 28 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 28 1 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 46948307 > 0.8 > 5 62 38 130 51 87 109 37 133 96 77 47 83 4 79 63 67 33 132 95 81 13 92 88 124 94 1 11 131 100 98 39 97 122 10 107 12 64 120 18 17 59 9 80 136 19 57 14 127 76 104 31 53 85 74 138 56 123 2 29 129 86 35 36 70 44 28 66 72 134 25 135 82 108 112 52 21 24 73 42 113 46 61 139 41 45 58 91 30 71 49 32 121 7 16 68 102 116 125 110 55 118 34 105 126 27 84 3 20 69 8 48 119 6 43 99 90 54 89 137 117 15 60 114 101 78 23 26 103 128 22 106 40 75 50 93 111 65 115 > 41 1 -0.34 10 0.14 11 -0.05 12 0.09 13 -0.15 14 0.05 15 -0.01 16 -0.15 17 -0.15 18 0.54 19 0.12 2 -0.34 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.16 29 1.3 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.36 7 -0.55 8 -0.62 > 6 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 4 9 10 11 15 rings 6 19 22 23 25 26 27 rings 6 8 14 20 21 24 28 rings 6 9 10 12 13 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC5FD300000005 > 88.3256 > 45.776 > 10 15 18187369835506641569 10006869 2 18340481171754744084 10050765 1 18410575110729457650 10411042 1 17688873034726640642 10595046 47 18411694413914277511 10674148 151 18262235647468538336 10816530 90 18337115562815742430 10906281 52 17676780863430432916 1200032 147 18334864895981386488 12107183 9 18121212087345496195 12293681 160 17989494030020994738 12422481 6 17168132473658868966 12788726 201 17489034764108800729 13073987 5 18334015008259548547 13540713 5 18339060675614999070 13690498 29 17416115312570450551 13782708 43 12823297883736374700 13878862 14 18191286226477361285 13944108 23 18269840809434418568 14118638 360 18335697278351266623 14211702 104 8862941697142202765 14394314 77 18341057346213825961 14790565 3 18119253011354553476 14931854 50 18060148656445167888 15198563 99 17553195914808312390 15289351 153 18411972590613807864 15347591 1 18409729526685338739 15420108 30 18337663222300708174 15475509 35 16081924816256960874 1577012 14 18412823573848263319 15980000 95 17618789055391384718 18608769 82 18124038085732275099 19053607 189 18410844465176136200 19438510 23 18259705605442974307 20058555 10 18410009910439480837 20511986 3 18412535522569786177 20715895 44 18052535479146744163 21033648 144 18260541217612248887 21033648 29 16805315549442579431 21033650 10 15338849603819370651 21279426 13 18272099326993095094 21298829 104 18409168818171777813 21424621 283 18337672044284145448 21585482 111 18261672580037516709 23522609 53 17315922346160885868 23569914 152 17699873738966888998 23569914 2 16913650554449753800 2748736 6 18410283731304292212 2838139 119 18270961370707026582 3411729 13 18334295358007490642 350125 39 18335136471981697126 3918712 181 18342451591150325088 4073 2 18114468932792768035 437795 171 17973438811326306597 5104073 3 18113898260393138211 5385378 56 18260828198784472874 6058803 2 18267563802094566175 636775 72 18052815047264510024 6697151 62 17321238144819389907 6898599 12 18271519875712565119 7288768 16 18040714813487441755 9981440 41 18262522610026395291 > 547.42 19.23 4.27 0.83 8.83 0.77 -0.04 -21.93 -0.85 -0.53 0.51 -0.25 -0.15 -0.64 > 1225.778 > 290.1 > 2 5 10 $$$$