54686155 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 16 8 8 7 7 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 16 16 16 17 18 19 14 15 17 31 18 12 14 13 18 29 7 8 11 9 20 21 10 12 10 22 23 24 25 13 14 16 15 17 26 27 28 19 19 30 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 0.7843 3.8351 3.6855 -1.8525 1.6877 -1.511 -1.635 -2.7805 -3.0985 -3.8589 -0.3784 -2.8992 1.0311 -0.6388 1.779 -4.251 3.1971 3.072 3.832 -0.9542 -1.4614 -3.1516 -3.5278 -4.216 -4.6978 -4.8013 -4.1729 -4.8234 1.1297 4.9148 4.7941 -2.3526 -2.1905 2.5674 -2.0105 1.4166 0.7905 2.2906 0.2075 2.4907 1.2369 -0.0397 -1.1609 0.1917 -1.4111 -0.9686 -1.7933 -0.9747 1.502 0.2081 2.7918 2.643 2.5691 3.4104 1.3403 1.0263 -1.4761 -2.8854 -1.5224 2.263 0.2736 -2.0262 0.0502 0.0671 -0.0691 0.0051 -0.0435 -0.0271 -0.0791 -0.0409 0.3383 -0.1126 -0.0067 -0.0319 -0.0102 0.0143 0.0232 -0.0666 0.03 -0.0406 0 0.6136 -1.1009 1.4333 -0.0711 -1.1424 0.5564 -0.9582 -0.0948 0.8262 -0.0734 0.0033 0.0672 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034271CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.609 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18340758248204986515 10411042 1 16609135561040308458 10498660 4 18408884057486914005 10608611 8 18411135835730583112 10616163 171 18412265046941238015 10646746 165 18411982442688613924 10967382 1 18410573993751967732 1100329 8 16105857614937709952 11132069 177 18409724028329919792 12173636 292 18411696578245011421 12403259 226 18411413999303391280 12403260 363 18410564085389373698 13140716 1 18410013195577291929 13583140 156 17168707410602548121 14178342 30 18265878182190977786 14223421 5 18410012143299592223 14787075 74 17609496382159687147 14790565 3 17689168115890277809 14866123 147 16470940598418187690 15196674 1 18410573989451699695 15375462 6 18338799030189979414 15442244 35 18337952281941074610 15536298 74 18413107268885248526 16945 1 18265328404738599007 17492 89 18410573980904905082 17804303 29 18337959978369592310 18186145 218 18201449047107908352 19591789 44 18411138026148274723 200 152 18201708566575948439 20510252 161 18341897436967132825 21029758 11 18268423723956369367 21267235 1 18410301332101344214 21501502 16 18411138030326807682 21652331 79 18339081608967971345 22094290 62 18337952277503624016 221490 88 18409737252845726818 23227448 37 18339358561692487189 2334 1 18410575136213294444 23366157 5 18113337514332347718 23402539 116 18270391815152192847 23463225 33 18408885118406827606 23557571 272 18271818959215990301 23558518 356 18261118478032404331 23559900 14 18270394993427835650 2748010 2 18410294739273336223 335352 9 18194401087099957022 350125 39 18410578383303587272 4214541 1 18410855425773704684 4409770 3 13802229834328941607 474 4 17531533208268912516 5104073 3 18410011026618671675 7097593 13 17753878433491010978 7364860 26 18268711606460140582 74978 22 18338517435001585730 7832392 63 18267019445095403010 9709674 26 18411423907809157278 9981440 41 18047186638440376760 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 373.16 7.68 3.01 0.61 1.15 0.46 0 0.8 -0.03 -0.26 0.06 -0.05 0 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 833.482 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 10 0.14 12 0.17 13 0.06 14 0.3 15 -0.01 16 0.14 17 0.12 18 0.62 19 -0.14 2 -0.53 29 0.37 3 -0.57 30 0.15 31 0.45 4 -0.57 5 -0.49 6 -0.14 7 0.14 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 11 13 14 15 rings 5 6 7 8 9 10 rings 6 4 6 8 11 12 14 rings 6 5 13 15 17 18 19 rings 19 0 0 0 0 0 0 0 1 105