31423 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 2 3 5 4 6 7 11 8 12 9 13 10 14 8 17 18 10 19 20 15 21 16 22 15 23 16 24 25 26 1 2 1 2 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 2 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 -0.7085 0.7085 -1.4154 1.4154 -1.4154 1.4154 -0.6982 0.6981 -0.6981 0.6982 -2.8178 2.8178 -2.8178 2.8178 -3.5126 3.5126 -1.2205 1.2203 -1.2203 1.2205 -3.3829 3.3827 -3.3827 3.3828 -4.5989 4.5989 0 0 1.225 1.2251 -1.2251 -1.225 2.429 2.429 -2.429 -2.429 1.2083 1.2084 -1.2084 -1.2083 0 0 3.3836 3.3836 -3.3836 -3.3836 2.138 2.1382 -2.1382 -2.138 0 0.0001 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0 0 0 0 0 0 0 0 0.0001 -0.0001 -0.0001 0.0001 0 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007ABF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.2043 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410575097558614759 11132069 177 18412257324748074536 11471102 20 18410288108360808925 11680986 33 18050004694746361457 12382932 28 18411699872189235872 13140716 1 18410856516690117072 13221675 6 18410575088958091686 13380535 76 18410572889935173923 13897977 150 18338514145135849245 14614273 12 18116146662860954381 14790565 3 18338538385642065892 15196674 1 18410575088958046212 15536298 74 18344145895343584774 16945 1 18410855464423129094 193761 8 17762336911923347460 19591789 44 18410579482710181158 20510252 161 18272369737506869208 20588541 1 18410858758663051628 20905425 154 18053102826519293030 21267235 1 18410583880756458406 21501502 16 18410856533869998792 22721475 48 18410578383198111653 2334 1 18410856589704560647 23402539 116 18342446050293437222 23419403 2 16041881920678951465 23463225 33 18408039598186104160 23559900 14 18270688679624706332 238 59 17757224337958452469 2748010 2 18410856572524691567 2897 32 18337111163755913468 335352 9 18050568447716229566 5104073 3 18410575084663079912 528886 8 18411414020704199522 53812653 166 18341891909112127168 589210 1 17689999354742484833 8809292 202 18333455347707503714 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 329.27 4.83 2.83 0.62 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 771.543 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 150.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 6 1 2 3 4 7 8 rings 6 1 2 5 6 9 10 rings 6 1 3 5 11 13 15 rings 6 2 4 6 12 14 16 rings 16 0 0 0 0 0 0 0 1 1