6858523 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 17 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 8 9 9 9 10 11 11 12 12 12 12 13 13 13 14 15 15 15 16 17 17 19 18 20 20 20 21 30 22 31 21 22 10 16 28 14 16 19 13 14 23 24 21 25 26 22 17 19 20 18 18 27 29 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 10 -1 9 14 22 12 2 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 1.7415 6.0076 5.5008 5.2668 -6.1683 -2.4897 -6.1575 -2.7271 -0.2567 -1.2386 1.3314 -3.7329 -4.3515 -2.4477 3.6826 1.0798 3.3963 2.0789 2.6239 5.0812 -5.638 -2.5829 -3.5051 -4.4243 -4.5705 -3.6497 4.1986 -0.4381 2.7858 -7.0041 -2.5603 -2.9683 0.0087 1.473 1.9669 2.108 -2.6535 1.7188 -2.2421 -0.8317 0.017 0.9019 0.2804 0.8468 -0.4469 0.4567 -0.4019 -0.8734 -1.317 1.2963 0.9624 1.5879 -1.8901 1.088 -0.4061 0.0364 1.5403 -1.5649 -1.7423 2.3443 2.5911 -3.61 0.6217 0.3471 -1.1704 0.9343 1.3687 -1.1567 -0.8685 1.0924 -0.0887 -0.4401 -0.3392 -0.7636 0.5102 -0.4495 0.0052 -0.0551 0.2921 0.2638 -0.3017 0.0268 0.2311 -0.06 -1.4689 -1.2649 1.2143 0.9874 0.5378 0.3161 -0.5344 1.1947 -0.9507 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068A71B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.3083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.865 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17530688714360957557 10493431 412 18333733507528559371 11089746 13 17917422129431373584 12390115 104 18339936986196843307 12616971 3 17022902389028974028 12788726 201 17488747757567731673 13785724 45 17331963824897939155 14251764 75 18412550898848163577 14790565 3 18117284859623480692 15196674 1 18335699477247765646 15778101 99 18411422834035087086 167882 2 17488189197187171871 17980427 23 17386292115833037086 20281389 69 18407755932797710701 20645477 56 18113330895524039893 20681677 155 18412261748553963299 21033648 29 18200020889215506384 21421861 104 17896590705307369946 23402539 116 18341325704185308310 23402655 69 18412260662122435782 23559900 14 18341889650624597642 25147074 1 18338779166199019631 300161 21 18341325643327889133 34934 24 18410289203187332487 3545911 37 18408886230513219973 465052 167 8574421058537274665 5104073 3 18260258681488355570 59755656 215 18271251517417809092 633830 44 18339920519608566662 8272917 22 18338235968815718110 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 394.38 14.73 2.71 0.95 4.74 1.55 0.04 -11.99 1.47 0.88 0.33 0.6 -0.06 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 812.459 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 54 59 46 22 15 42 49 50 58 13 53 8 48 29 52 37 27 31 51 25 60 12 55 26 62 33 32 18 41 7 3 34 24 23 56 38 20 43 40 36 57 4 35 45 17 44 6 28 47 16 61 30 2 10 19 9 5 39 21 14 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.49 11 -0.62 12 0.06 13 0.06 14 0.39 15 -0.14 16 0.41 17 -0.15 18 0.18 19 0.16 2 -0.34 20 1.16 21 0.66 22 0.72 27 0.15 28 0.4 29 0.15 3 -0.34 30 0.5 31 0.5 4 -0.34 5 -0.65 6 -0.65 7 -0.57 8 -0.57 9 -0.46 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 11 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 5 7 21 anion 3 6 8 22 anion 6 11 15 16 17 18 19 rings 22 0 0 0 1 1 0 0 1 3