5403 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 7 32 14 34 15 35 5 6 17 8 9 10 7 18 19 11 20 21 22 23 24 25 26 27 28 29 12 13 15 30 14 31 16 16 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 7 1 6 11 20 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 -0.4641 2.992 4.1548 -2.7284 -3.773 -1.4106 -0.3135 -5.1398 -3.6485 -3.5934 1.0657 1.9759 1.3874 2.6589 3.2475 3.5891 -2.8044 -1.2124 -1.3045 -0.4064 -5.2839 -5.9549 -5.2486 -2.8109 -3.5599 -4.548 -3.4797 -4.4793 -2.7458 1.716 0.6808 -1.3675 4.5801 3.9076 4.9793 0.4115 -2.6942 1.8786 0.5497 -0.0718 0.1342 0.7843 0.3874 -1.5942 0.3555 0.3614 1.3297 -0.9847 -1.3747 0.9397 -0.4124 1.5655 0.4109 -0.948 1.8766 0.1035 -0.0624 1.4762 -2.0147 -1.9129 -2.0786 1.4419 0.0782 -0.1272 2.3845 -1.7449 0.6513 -0.7164 -2.7821 1.4329 -2.2065 0.0874 0.8111 -0.4352 0.3854 0.0144 -0.8374 -0.1334 0.2627 1.8468 -0.3811 0.0057 -0.3603 0.0603 0.4264 0.4537 -0.3849 1.0546 -0.0855 -0.7885 -1.1825 0.445 -0.0642 0.8293 -0.7829 0.6636 1.9416 2.432 2.3443 -0.013 -0.6802 -2.4748 0.7819 0.4037 1.0708 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000151B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.8617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 14117527493511544723 11132069 177 18113616811238516867 11543360 7 7997675481477730273 12107183 9 17695918730626204251 12251169 10 18342737416321211687 12363563 72 16443068326392981465 12390115 104 17909556400094648128 12507560 40 18336542725061459701 12633257 1 18200602375926114307 12670546 56 18202565047168128345 12707595 3 15936419965436282461 12892183 10 18342462555894921241 13296908 3 17967250871305061431 13533116 47 18272369742244785507 13583140 156 18201432644875874241 13675066 3 18040442088054743273 14115302 16 13479134600868139232 14252887 29 18113340803591604936 14289901 80 18410576201571146289 14386348 63 17603589612352784603 15375358 24 17821725052929181937 15501101 241 18333171669612822412 1813 80 16805046207331397853 18915474 69 12468646057474587001 19107657 162 17603876610773391643 19141452 34 18187365433265506415 200 152 18130499817179176671 20279233 1 18041000652661841579 20432913 95 18334017189896686995 20645477 70 18337103475996874191 21065198 48 18131073723172163961 21065199 12 18409732854893888529 21673915 165 18265612259212172395 22485316 2 18408321094896146635 22854114 59 18411418448757608785 23048698 100 18060139829748856137 23402539 116 17095794512102200625 23557571 272 17240475858625152892 23559900 14 18409446968558392824 26918003 58 18409444782694417473 276578 36 15626226801411778078 31174 14 18337383856014971366 33824 294 18335136492597002610 458136 41 18409730699200003540 474 4 18057878246216611376 5104073 3 18410296895943148507 581208 293 18187367657309278118 5902787 121 15936701461745495601 81228 2 16951407611695337165 9709674 26 18260554458685309219 9882013 296 17918275372245602389 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 306.68 9.38 1.76 1.2 6.14 0.89 -0.15 -0.08 2.79 -1.94 0.17 0.68 -0.29 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 625.025 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 179.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 11 4 3 9 5 14 7 6 12 13 2 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.68 11 -0.14 12 -0.15 13 -0.15 14 0.08 15 0.08 16 -0.15 17 0.36 2 -0.53 3 -0.53 30 0.15 31 0.15 32 0.4 33 0.15 34 0.45 35 0.45 4 -0.9 5 0.27 6 0.27 7 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 4 5 8 9 10 hydrophobe 6 11 12 13 14 15 16 rings 16 1 0 1 0 0 0 0 1 5