70578966 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 8 8 8 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 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 13 15 15 15 9 15 14 29 14 5 6 16 17 7 8 12 18 10 19 11 20 10 11 21 22 13 14 23 24 25 26 27 28 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 6 4 18 12 13 14 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 4.4167 -3.595 -4.8195 -0.7316 0.6409 -1.8157 1.3852 1.1655 3.1789 2.6542 2.4344 -2.8473 -3.0982 -3.8604 4.8919 -0.7681 -0.8852 -1.7269 0.9874 0.5934 3.2292 2.7807 -3.2281 -4.0092 -2.2848 5.8902 5.0038 4.2666 -4.2639 0.148 -0.787 0.9101 -0.7987 -0.5468 -0.6753 -1.6058 0.7456 -0.0798 -1.3723 0.9791 0.1908 1.2455 0.1534 1.4934 -1.8166 -0.1477 -1.4099 -2.6171 1.5781 -2.201 2.0067 2.2241 1.0121 1.3576 1.4908 1.8641 2.1509 -0.7912 -0.7926 -1.7111 -0.8372 1.3575 0.7847 0.3212 0.2646 0.7747 -0.2749 -0.2651 0.245 0.3201 1.36 -0.776 -0.7709 1.7684 2.2229 -0.4773 0.2648 1.1761 -0.6692 0.2685 0.8845 1.9211 2.0791 -1.2206 0.2536 -1.3845 -2.4287 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434F31600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.5708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 17894633698673154788 10498660 4 17748821908664054845 10751810 167 17418093200416902015 11401426 45 18343866632676003898 11471102 20 18408888417194866570 11543360 7 17203612614016810848 12032990 46 11023838245146138466 12251169 10 11602823488747098443 12633257 1 8070025571030420565 12670546 177 17561368404543245724 12730499 353 18187089434002982891 13675066 3 15140961764240982602 13705890 14 15410896266890670882 13764800 53 16081375103318443457 14123255 352 17385444357981668812 14250199 8 18341611551080445865 14252887 29 8502385420968074176 14576447 43 17775559857945031158 14993402 34 17561085812885373174 15209294 21 13695864848346288792 17870717 6 16056890125897527189 18186145 218 17895769404138358842 193927 3 13614252515627577108 200 152 17632304462582331618 20325693 3 16845579695258225073 20432913 95 11167943562764824988 20645477 56 17168152259898000202 20645477 70 18338246972648784362 20671657 53 15482674576195441890 20871999 31 16988849375423200931 21119208 17 17989483018035920837 21499 59 18334296469860655874 22646028 28 14476963389038509223 22926399 37 18259701182075233357 231179 274 17385722508685295120 23402539 116 17748823051251838966 23402655 69 18342457006675881281 23403322 49 14333415531925239045 23557571 272 17604443988632548619 23559900 14 15339113529174262938 23598291 2 17915464887281021507 25 1 18334865999893697114 26918003 58 10087921869998079271 3082319 5 18059853944030636547 4028521 119 18187363220792892093 4072396 5 18335690638621432130 42 15 9943806707576008527 57096353 35 18131354102584171216 58051976 100 17275384305172454665 633830 44 18190188896909275219 83771 10 11167945757688356842 93112 12 17988918990008830427 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 291.09 9.57 1.47 1.27 0.54 0.07 -0.07 -3.93 -4.23 -0.84 0.06 1.14 -0.04 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 596.683 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 13 22 5 12 11 21 4 17 15 16 8 10 19 18 2 6 14 3 7 20 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.15 11 -0.15 12 -0.12 13 0.14 14 0.71 15 0.28 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 29 0.5 3 -0.57 4 0.28 5 -0.14 6 -0.29 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 14 anion 6 5 7 8 9 10 11 rings 15 0 0 0 1 0 1 0 1 1