91497 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 37 38 39 40 41 42 43 44 45 8 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 19 17 18 3 4 7 20 5 8 9 6 10 11 6 12 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 36 15 37 15 16 17 18 19 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 7 20 3 1 16 14 18 19 38 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 36 37 38 39 40 41 42 43 44 45 4.0443 -2.8983 -1.9722 -2.1936 -0.6243 -0.7476 -4.3574 -2.2854 -2.0283 -2.6095 -2.4398 0.6306 0.3828 1.7869 1.6527 3.1736 2.8723 4.25 3.3631 -2.9165 -4.4691 -4.796 -4.9502 -1.5511 -3.2707 -2.2629 -1.3632 -1.723 -3.0423 -2.4597 -3.6627 -2.0202 -3.5082 -2.0753 -1.9278 0.7023 0.2871 3.3156 2.7141 3.0549 4.2533 5.2432 3.1255 2.7266 4.3985 -1.209 0.1587 1.3096 -1.2065 0.6219 -0.7669 0.2503 1.7883 2.5156 -1.8526 -2.2105 1.2174 -1.5742 0.4213 -0.9846 1.0324 -1.8703 0.0272 2.3321 0.2515 0.1701 1.2039 -0.5489 2.5308 2.2635 0.9739 3.3222 2.2412 2.9268 -1.1861 -2.1529 -2.756 -2.427 -1.8284 -3.1622 2.2941 -2.6539 1.2421 -2.7414 -2.2277 -0.1414 0.3969 2.1937 3.1352 2.6828 0.469 -0.461 0.07 -0.1389 0.0375 -0.0739 -0.0164 1.4953 -0.8836 1.1909 -1.2782 0.1317 -0.0827 0.0923 0.0139 0.2206 -0.0097 -0.2104 -0.5666 -1.5592 1.0688 -0.3279 -0.4734 1.8312 1.5502 2.2244 -0.5542 -1.9001 -0.9372 2.0445 1.1776 1.3908 -1.3865 -2.239 -1.0951 0.2463 -0.1537 1.2896 0.635 -1.03 -1.2953 0.0672 -1.6274 -0.1822 -0.4937 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001656900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.6901 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.544 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411971477531969410 10411042 1 15887997822022184466 10608611 8 18408881824177617012 10616163 171 18341896324417947062 10967382 1 18410854347905744452 11132069 177 18342733052729358480 11578080 2 17201335585718086969 12173636 292 17845374345420626641 12251169 10 18411700941831336178 12403814 3 18334014969604628297 12553582 1 18124875917486219542 13027679 85 18056480775833064777 13140716 1 18411421670373256856 13221675 6 18408604738367332562 13224815 77 18334862752977262896 13583140 156 17459192880369972393 14144814 61 18410011001186451216 14223421 5 18335984254774329864 14614273 12 18335699412612045565 14787075 74 17174903450387514370 14790565 3 17759822724332540877 15196674 1 18411135882864356183 15442244 35 18267020566440667370 15536298 74 18342737425470185356 16945 1 18190750734402739595 17492 89 18410854378156132238 17802600 8 18410005507775774836 18186145 218 18270404884695333308 19050596 39 18408884061908104930 200 152 18131061649961124463 20510252 161 18340208616823356939 21267235 1 18411427184958640950 21501502 16 18411700993465804744 21524375 3 18194683662057890921 221490 88 18335990839339275682 2334 1 18411138065018855448 23366157 5 18040435491195901570 23402539 116 18341323500239526430 23463225 33 18410009923239330596 23557571 272 18129389361115283839 23559900 14 18411131429563499530 238 59 15804076930342262485 2748010 2 18412825768080724926 312423 11 18337402612021355246 335352 9 18050566244730348580 34934 24 18410569630444964149 350125 39 18411140220966214312 4028521 119 18261100842986351477 474 4 17895198873936938156 5104073 3 18409729594591621003 559249 180 18119238464147393010 58051976 100 18410296908469210686 69090 78 18341045229598445215 7097593 13 17970900060430788098 7364860 26 18413106169727159028 74978 22 18337389336161197288 7832392 63 18337670789874133012 8809292 202 18333452049272892643 90525 40 18202845430875044774 9709674 26 18411140199407163798 9981440 41 17831294279131443480 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.14 7.29 2.65 0.98 3.84 0.33 0.1 0.13 -0.06 -0.37 -0.27 -0.69 0.03 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 824.462 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 217.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 4 1 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 14 1 -0.56 12 -0.15 13 -0.15 14 -0.14 15 -0.14 16 0.14 17 0.42 18 0.28 3 0.14 36 0.15 37 0.15 4 0.14 5 -0.14 6 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 3 3 8 9 hydrophobe 3 4 10 11 hydrophobe 5 2 3 4 5 6 rings 6 1 14 15 16 17 18 rings 6 5 6 12 13 14 15 rings 19 2 0 2 0 0 0 0 1 1