70594638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 12 37 12 4 5 18 19 6 20 21 7 22 23 8 9 10 24 25 11 12 26 27 28 29 30 31 13 14 15 32 16 33 17 34 17 35 36 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 4 9 8 11 12 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 0.8722 -0.8019 -2.7196 -1.7563 -4.1802 -0.296 -5.0987 0.5759 0.0685 -6.5446 1.9743 0.1134 2.298 2.9708 3.6183 4.2911 4.6149 -2.4266 -2.6366 -1.861 -2.0656 -4.2706 -4.492 -4.7758 -5.0322 -0.0803 1.104 -0.5699 -7.1846 -6.6495 -6.9097 1.5321 2.7343 3.8705 5.0672 5.643 0.5956 2.6142 1.9782 -0.562 -0.2534 -0.2503 -0.5735 -0.5455 0.3205 -2.0081 -0.198 -0.0347 1.6987 -0.5338 0.1289 -0.8693 -0.2065 -0.7056 0.0022 -1.6235 0.8004 -0.8144 0.8059 -0.8445 0.031 -1.6064 -2.2025 -2.268 -2.6936 -0.4179 0.8653 -0.7793 -0.6669 0.5157 -1.258 -0.0794 -0.9669 3.5325 0.6036 -0.8026 -0.0309 1.1246 0.3067 0.8201 -0.8792 0.2899 1.1374 -0.5622 -0.0274 -0.0452 -1.2891 0.9346 -1.5887 0.635 -0.6266 -0.9234 -0.2965 1.411 2.0164 0.5881 1.1741 -1.7539 -1.1467 2.205 0.9055 0.5703 -1.4224 -0.3237 0.2905 -2.0493 1.9228 -2.571 1.3842 -0.8598 0.3972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435304E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.5411 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 11599709688702044799 11578080 2 17315647445713111708 13583140 156 15051447137751698507 13760787 19 15936412264375467371 14115302 16 17530971314750741306 14911166 2 18260831514129758811 15048467 5 16008750225198852822 15848700 24 18412829079442565684 15848702 151 17988646285302519245 16752209 62 18113903710901191432 16945 1 17968111815006468002 18186145 218 18262236728992779131 18222031 100 18202569475294935732 187816 3 18186806872014268170 19141452 34 17917708032999401735 200 152 16845575292315457394 20233049 118 17749383780327405505 20261772 1 11527943448139097285 20645477 70 18342174531277570431 20871999 31 18334869281138006252 21029758 11 18411703205089561120 21285901 2 18339366266457569751 21637258 2 16916780743430456207 22079108 93 15482376621967474650 22713019 99 18410294722373282267 23402539 116 18341049635876129790 23402655 69 14779555607863851478 23557571 272 18271810073440487488 23559900 14 17417522639581141570 2748010 2 17972893732355990602 276578 36 10015588268477009924 2871803 45 18411140195159487358 3009799 131 18335416876504008537 3060560 45 18411410726860389935 3286 77 17203614744531612290 347723 3 17313100847749202402 4047638 21 13551191086793714802 4072396 5 17967799540350065530 427121 178 9151176449897341804 4340502 62 16056871447016353798 465052 167 13470404500318867735 6442390 28 8214139655305144568 7495541 125 17023477455317044401 76465 3 18058455296800781854 81228 2 18193861278926555976 9971528 1 18130787875729153633 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.11 10.89 1.66 1.28 14.56 0.99 0.18 -2.98 3.68 -0.33 -0.21 -0.61 -0.31 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 682.055 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 3 10 11 18 12 19 14 13 16 4 5 6 17 1 9 15 2 8 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.65 11 0.03 12 0.71 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 4 0.14 6 -0.28 8 -0.01 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 9 hydrophobe 3 1 2 12 anion 5 3 4 5 6 7 hydrophobe 6 11 13 14 15 16 17 rings 17 0 0 0 1 0 1 0 1 1