66881862 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 38 39 40 41 42 43 44 8 8 8 8 8 8 8 8 7 7 6 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 7 -1 10 1 1 1 2 2 3 3 4 5 6 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 20 21 21 22 25 26 26 26 27 27 27 28 28 28 13 15 23 27 24 28 23 24 25 10 10 11 25 35 20 12 16 14 23 14 17 29 19 21 17 30 31 19 20 24 32 22 22 33 34 26 36 37 38 39 40 41 42 43 44 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 38 39 40 41 42 43 44 0.2234 -1.2625 2.1106 -3.5551 3.9722 -5.667 6.0283 5.1462 -4.4708 5.0619 -3.2826 -2.2955 -0.926 -1.1174 1.4188 -3.0913 -1.913 2.8534 1.6496 3.8264 2.3917 3.5956 -2.4639 3.058 -5.5513 -6.6478 -1.2967 2.205 -0.3627 -3.8024 -1.7679 0.9087 2.2166 4.3442 -4.56 -6.2598 -7.0281 -7.4674 -1.8762 -1.7207 -0.2702 1.3874 2.1038 3.1561 -2.5295 2.0159 1.7292 1.8648 0.6714 -1.0909 -0.215 1.374 0.3027 0.2795 -0.3977 0.115 -1.8304 -0.6013 -1.8321 -1.6267 -2.343 -0.2099 -0.9131 -0.4259 -2.0478 -1.3449 1.3966 0.7442 -0.0692 0.9661 3.2878 2.7301 -0.226 -2.0939 -3.2999 -0.7558 -2.7618 -1.5237 1.1945 1.9258 1.0778 0.6535 4.0022 3.183 3.6532 3.4411 2.2722 3.2643 0.5628 1.6548 -1.6243 1.7954 -2.4694 -1.7677 -0.2328 0.9983 -0.2902 0.3935 -0.0645 0.7774 0.3565 0.9879 0.5142 -0.6958 -0.4856 -0.5573 -0.5095 0.4186 1.4902 1.4423 1.4512 -1.6409 -1.0986 -1.0741 2.3112 -2.6436 1.675 -1.3615 -0.9798 -1.2903 2.2902 2.2103 0.1898 -1.427 -0.0548 -1.727 1.719 3.3142 2.3987 -2.4991 -3.632 -2.5603 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC894600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.7502 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.831 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18273496796796334227 10670039 82 18272935973431590010 11640471 11 18334586736783101554 11828532 37 17987512778982825799 12156800 1 13107000707281567996 12166972 35 18262227842061988651 12236239 1 18336537257626334739 12633257 1 16515676780220282250 12788726 201 18130784513080711803 13583140 156 17095533898066678811 13782708 43 16056884606653516854 13965767 371 17975425611714869760 14464042 87 18341609291906224297 14739800 52 18128795595805151658 14790565 3 17197993882493910065 15295992 7 16153709859605642174 15475509 8 17060070212055214977 192875 21 18259987071882730956 20511986 3 18336811065763993108 20715895 44 18188481364458102045 20739085 24 17896044252698118994 21033648 29 15502663753649928164 21033650 10 17702967841184360962 21133410 90 18126535999898855797 21298829 104 18259700086283904789 21315764 21 17822015366933614981 22122407 14 17385733469326245197 235170 7 16128382540524754884 23557571 272 17132115727637583667 23559900 14 17845356912195774049 2838139 119 17385995175116612295 46194498 28 16056591088804597440 465052 167 10087344699650774271 474 4 18040719164494780834 57724786 102 16298673892565677086 5895379 119 18198366042774874292 6609424 69 16386254065263771821 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.31 12.53 2.92 2.21 5.5 1.03 0.17 2.29 4.29 -0.19 -0.56 -0.16 1.98 -2.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.662 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 5 51 83 47 56 30 66 75 28 55 39 82 81 41 4 35 24 85 32 79 18 36 42 63 16 1 27 15 72 80 76 33 74 31 49 40 29 60 10 46 19 14 11 78 65 13 61 84 71 7 3 37 20 25 68 77 48 73 50 22 12 64 69 17 59 38 34 53 9 21 54 26 57 70 43 58 52 23 44 67 45 6 62 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.17 10 0.91 11 0.12 12 0.09 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.43 20 0.13 21 -0.15 22 -0.15 23 0.63 24 0.63 25 0.57 26 0.06 27 0.28 28 0.28 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 4 -0.57 5 -0.57 6 -0.57 7 -0.52 8 -0.52 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 donor 6 11 12 13 14 16 17 rings 6 15 18 19 20 21 22 rings 28 0 0 0 0 0 0 0 1 9