8576 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 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -1 2 -1 3 -1 4 -1 9 -1 10 -1 14 1 15 1 16 1 17 1 18 1 19 1 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 15 16 17 18 19 20 20 21 21 22 23 24 25 26 26 27 27 28 28 29 29 14 15 16 17 14 15 16 17 18 19 18 19 20 21 32 22 23 24 25 30 31 22 24 23 25 26 27 28 29 30 33 31 34 30 35 31 36 1 1 1 1 2 2 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 1 2 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 27 28 29 30 31 32 33 34 35 36 0.5719 0.0195 1.4406 -2.1361 -0.0402 0.3585 2.0531 -2.4757 5.462 -5.1626 6.0059 -6.0793 -0.0386 0.6672 -0.2928 1.8852 -2.3449 5.1701 -5.0768 1.2644 -1.3074 1.612 -1.4274 2.2109 -2.4364 2.9061 -2.6762 3.5049 -3.6852 3.8525 -3.8051 -0.069 3.1563 -2.7477 4.2279 -4.5533 0.059 1.0383 -1.4193 -2.2462 1.7359 2.1689 -3.0962 -3.3768 1.7896 2.4185 0.6299 0.7956 -1.0971 0.7254 1.3382 -1.8702 -2.2937 0.9841 1.3433 -0.5771 -0.4832 0.3198 0.7125 -0.9568 -1.0738 0.8371 1.3177 -0.4395 -0.4686 0.4575 0.7271 -2.1125 1.5359 2.2504 -0.7485 -0.9459 -3.1907 2.5358 2.9361 -2.4688 -1.9129 0.6848 1.6585 -0.6179 -1.2321 1.1263 0.5507 -0.0334 -0.0808 -2.1338 1.3599 1.8549 -1.2342 -0.3155 0.4855 -0.1392 0.0618 -1.1493 0.77 0.8124 -0.5059 -1.2078 0.9105 0.7539 -0.3654 -0.2561 0.3427 -0.0699 -2.0038 1.4666 1.5063 -0.8161 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000218000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 144.0558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 112.172 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17917439709259718438 10906281 52 17131292215246516505 11578080 2 17903031725542294436 11640471 11 18335718125515509197 12011746 2 15913330182213490097 12236239 1 18335421283314514502 12403814 3 18186799154469850725 12788726 201 17560243505411432073 13140716 1 17168720763565920932 13583140 156 18114190761104414993 14294032 229 17988644061575388637 14840074 17 17386009494368693702 15324884 4 16056018281542892483 15840311 113 18116159866070918013 19319366 153 18333730191428958539 20511986 3 18335973225119407469 20600515 1 17845637175780379353 20691752 17 17970608887291081952 21033648 29 15769763680562753099 229495 10 18042669620912809684 23557571 272 17703800265801742422 23559900 14 17775015552876885934 283562 15 15586855807404932516 3472631 163 18343871021484279605 34934 24 18411140229371175329 4340502 62 17531541909951438147 474 4 17895202124952725096 59755656 520 17894916252362293010 70251023 43 17461720584893864234 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 532.67 9.89 2.55 2.28 0.02 1.63 0.34 -5.1 -0.36 -1.3 -0.23 0.77 0.49 -2.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1162.647 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 288.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.52 10 -0.52 11 -0.52 12 -0.52 13 -0.6 14 0.91 15 0.91 16 0.91 17 0.91 18 0.91 19 0.91 2 -0.52 20 0.1 21 0.1 22 0.13 23 0.13 24 0.13 25 0.13 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.52 30 0.13 31 0.13 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 -0.52 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 22 1 1 acceptor 1 1 anion 1 10 acceptor 1 10 anion 1 11 acceptor 1 12 acceptor 1 13 cation 1 13 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 3 anion 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 anion 6 20 22 24 26 28 30 rings 6 21 23 25 27 29 31 rings 31 0 0 0 0 0 0 0 1 1