11729961 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 35 35 15 8 8 8 8 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 5 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 20 21 21 21 8 17 4 5 6 8 9 10 18 21 11 22 13 14 23 15 16 24 12 17 18 25 26 27 28 29 30 31 32 33 34 35 36 37 19 20 20 38 39 40 41 42 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 8 1 3 11 22 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 38 39 40 41 42 -0.402 1.2039 -1.3013 -2.7575 -0.8683 -1.2894 3.8707 -0.1859 -3.3715 -1.5652 1.2863 1.8991 -4.7211 -3.5051 -0.9483 -3.0391 2.0094 3.26 3.3702 3.9956 3.0596 -0.5782 -2.7554 -1.4522 1.3138 -5.2195 -4.5973 -5.3767 -3.9197 -2.5353 -4.1533 -0.9911 0.1092 -1.4583 -3.1826 -3.5477 -3.5531 3.9599 5.056 3.7072 2.2754 2.6615 -0.6462 -3.7493 0.0499 -0.1465 1.5553 -0.1968 1.6643 -0.9881 -1.4218 2.6453 -0.9099 0.3335 -1.2954 -1.9809 3.9483 2.5463 -2.0372 0.4507 -1.92 -0.6759 2.7744 -1.9977 -2.097 2.5956 1.1813 -2.2657 -0.8754 -0.6102 -1.2366 -2.2983 -2.8636 4.017 3.9964 4.8165 2.3156 1.7852 3.4899 -2.7866 -0.5906 3.6573 2.9672 2.6562 2.4411 -0.2899 -0.4267 0.2546 -0.0082 -1.9087 0.0916 0.518 0.3152 -0.5865 0.2038 0.2911 1.0053 -1.0931 -0.101 -0.2238 -0.1611 0.0083 -0.4439 -0.3592 0.4729 0.4219 0.9159 -1.6754 0.6132 1.0912 2.0093 0.4566 -1.7813 -1.487 -1.104 0.9915 -0.3784 -0.529 0.837 -0.8225 -0.4385 -0.7318 -0.5805 0.4869 -0.2658 1.4864 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B2FC2900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.8184 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18187662309667951610 10608611 8 18337953394221527180 10616163 171 18339080367691170791 12293681 4 17762058735929926234 12403259 226 18410855443512782138 12403260 363 18335691755012475706 12553582 1 18410284852802517835 13140716 1 18339070476850980080 14178342 30 18120637055696199682 14223421 5 18410293566736747389 14251757 5 17331134793066896942 14787075 74 17752205247539407515 14790565 3 17977677724866631509 15375462 6 18411419501029851622 16945 1 18122339082236091272 19930381 70 18266737076691947024 20775438 99 17620419811423108189 21524375 3 17538289431969174865 221490 88 18339084787613243406 23227448 37 18338232640020917453 23402539 116 18113615673030160850 23419403 2 17535166054774370421 23557571 272 18334864891607485759 23558518 356 18114750334570060592 23559900 14 18266451014621261170 3286 77 18260546689284577942 350125 39 18411142433238011280 59554788 170 18341058479403975950 6287921 2 18409176531974934388 7832392 63 18051687742422410452 81228 2 17895772707084052465 9709674 26 18124594184943229823 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.43 7.27 4.34 1.31 0.73 2.22 -0.59 -1.14 0.24 0.21 0.61 0.69 -0.43 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 810.447 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 22 15 12 30 34 27 20 35 8 17 18 31 25 28 23 26 33 16 24 21 11 9 32 6 4 5 29 19 10 7 13 14 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.23 10 0.28 11 -0.14 12 -0.15 17 0.11 18 0.08 19 -0.15 2 -0.11 20 -0.15 21 0.28 25 0.15 3 1.24 38 0.15 39 0.15 4 -0.55 5 -0.55 6 -0.7 7 -0.36 8 0.37 9 0.28 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 7 1 1 hydrophobe 1 2 hydrophobe 1 6 acceptor 1 7 acceptor 3 10 15 16 hydrophobe 3 9 13 14 hydrophobe 6 11 12 17 18 19 20 rings 21 1 0 1 0 0 0 0 1 1