67921383 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 16 9 8 8 7 6 6 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 7 9 19 10 21 22 36 6 9 7 14 15 11 12 16 13 11 17 23 13 24 25 19 26 20 27 18 28 18 29 30 20 31 22 32 33 34 35 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 12 8 24 13 9 25 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 3.0933 6.8487 -5.2074 -7.3201 2.4161 3.7967 4.3545 -1.9062 1.9454 -4.2418 -2.8954 -0.4838 0.5831 4.6563 5.7379 -2.2633 -4.5988 -3.6095 6.0346 6.5661 -6.4406 -7.0656 -2.6295 -0.2834 0.3618 4.252 6.1601 -1.5271 -5.634 -3.8877 7.6399 -6.2957 -7.1058 -8.0097 -6.3828 -7.7185 -1.9252 2.4214 0.8683 2.7009 0.4361 0.4385 -0.7716 -0.7082 -0.7481 -0.0903 0.2746 -0.323 -1.1226 1.5308 -0.9264 -2.0562 -1.4383 -2.4211 1.3838 0.1702 0.5258 1.7806 1.3289 0.7068 -2.14 2.4834 -1.8708 -2.853 -1.7644 -3.4703 0.072 -0.1832 0.0927 1.549 2.2619 3.4916 -0.5746 0.3776 0.2115 0.0563 0.2116 0.0755 -0.3482 0.2736 -0.1028 0.2447 0.2397 0.2682 -0.0816 0.323 -0.5324 0.3127 0.2837 0.3179 0.1417 -0.2805 -0.4194 -0.998 0.2077 0.5596 -0.397 0.6532 -0.8619 0.3615 0.318 0.3595 -0.4168 -1.2438 0.3364 -1.4998 -1.7052 -0.3458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C65E700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.6115 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 112 18411981347593448041 10411042 1 17903642131829546827 10835480 77 18413106177668409648 11315181 36 17775289382711784099 11719270 70 18131068217462797854 117890 112 18335139795210295871 12107183 9 17837219169056727570 125118 31 18333453166476274388 12616971 3 16081093713640166558 13073987 5 18186239545843178795 13668630 136 12175619577374685261 14556957 393 16559042601099214929 14729087 3 18333446534925138125 14933364 13 18410578400404263730 15183329 4 18343022155457223777 15778101 99 18335422366105293563 16079462 125 18410567400971880644 20157964 124 18272373040341896878 20281389 69 18187082836890673453 20681677 155 18186239541532081875 21033648 29 18340757247809604520 21150785 3 16343699950116084181 21298829 104 18410577241454891893 21424621 283 18041279868654559865 21585482 111 18336827615149899356 220451 1 13912327901878036986 22288116 15 17703778263697025167 23522609 53 9077988691214394887 23559900 14 18272646891730266169 29717793 49 17346325869212336958 300161 21 18408602565156286635 33532 11 9223230745416431324 3545911 37 18411141337467742235 4073 2 18114749342897151082 4214541 1 18411704308875024514 5104073 3 18261116261560800659 5385378 56 16660357039747172058 5969126 39 18196368342133463647 6327066 14 18335977572591305141 636775 72 18410007749992180001 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.61 21.36 2.41 0.74 6.83 0.4 0.07 14.6 2.36 1.71 -0.03 0.19 0.01 1.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 924.371 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 9 8 21 16 11 14 28 22 1 29 19 18 5 15 24 26 25 13 6 17 7 10 20 27 23 12 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.08 11 -0.15 12 -0.18 13 -0.11 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 0.28 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 36 0.4 4 -0.68 5 -0.57 6 0.23 7 0.04 8 0.03 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 1 5 6 7 9 rings 6 6 7 14 15 19 20 rings 6 8 10 11 16 17 18 rings 22 0 0 0 1 0 1 0 1 1