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ncbi.nlm.nih.gov 2012.11.26 043FE47E00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 75.714 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 16732989696453721305 10674148 151 18269846462350164076 10928967 22 11747205918769533729 11765517 15 17058089884266002919 12156800 1 16625490302391956878 12422481 6 18041272206443641613 12539745 222 17174617144269889418 12661589 4 14564252574366449769 12677640 9 18127398175949583159 12786520 15 17970039284269873768 12838863 1 10375876260568890612 13075007 39 17749117673091865915 13947947 63 17557954455373003208 13965767 371 18193529333883835938 14114211 80 18340766057051837718 14295345 954 18050564042082733517 151778 21 18335418027539419532 15328829 1 17630579346340214943 15420108 30 18264766747691796566 15840311 113 17844247312312103595 19026451 147 9799422087422102308 21796203 349 17531515607725626776 23559900 14 18338248093545298791 245318 6 18343304782018088507 3493558 16 18056194675034119569 35225 105 17266379536790472086 394071 54 18337953390090343779 56638632 10 18198601376258742181 57527358 35 15624499533570724198 57527585 103 16967720872585499990 5951187 136 17346607403738731377 6700243 42 12037379011159263384 9896288 288 17614013201595654526 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 669.23 12.45 5.69 2.67 26 3.86 0.22 -6.4 8.41 -7.5 -2.47 -0.22 -1.33 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1341.998 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 397.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 5 30 37 18 32 9 23 2 39 36 26 13 27 21 40 6 19 22 38 29 14 33 7 15 34 3 24 16 25 31 28 20 35 11 1 10 17 4 12 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings 34 5 5 0 2 2 0 0 1 4