54713514 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 16 9 9 9 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 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 12 12 14 15 16 16 16 18 18 18 19 20 21 22 22 22 13 15 17 17 17 19 33 20 13 14 11 20 25 10 11 13 12 17 15 14 18 16 19 22 23 24 26 27 28 21 21 29 30 31 32 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 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 -0.6777 -0.4883 1.3713 1.324 -3.7289 -4.1835 1.8899 -2.0559 0.1735 1.1724 -1.2527 2.5077 0.6089 2.7968 -1.845 4.2241 0.8527 3.6016 -3.2503 -3.4399 -4.0294 4.4287 4.8901 4.545 -1.6837 4.1073 4.3337 3.2919 -5.1115 4.0824 5.4931 3.901 -4.7007 -2.6003 2.5379 2.9317 2.9938 -2.8327 1.9076 -1.9018 1.0208 -0.1574 0.8385 -0.1122 0.4502 -1.4788 -0.9018 -1.3588 -1.3502 2.3015 1.467 -1.5454 0.9291 -0.4522 -2.6864 -0.6404 -1.4284 1.9485 1.463 1.2486 2.4951 -0.5249 -2.648 -2.9441 -3.5007 -2.7918 -0.0936 0.0494 1.105 -1.0623 -0.0329 0.1107 -0.1304 0.0394 -0.0428 -0.0359 -0.0102 -0.0759 -0.0901 -0.1214 -0.0323 -0.1639 0.0132 -0.07 -0.0061 0.0674 0.0418 0.5409 0.3364 -1.2089 0.0565 0.902 -0.856 -0.2566 0.0633 1.5796 0.55 0.0326 -0.0105 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342DCAA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.1421 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.74 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18413102844995541871 10411042 1 18410573985331643694 10608611 8 18339641247723114563 10616163 171 18194969775283036583 10967382 1 18194965377077970990 1100329 8 18339081475739543953 11578080 2 17532347860401151804 11680986 33 18338796826718704441 116883 192 18126855884978266190 12035759 4 18117589300016806508 12403259 226 18337668715352201063 12403260 363 18340763827826407583 12553582 1 18264198115370178091 12788726 201 18120944910683600834 13132413 78 18412266137899802628 13140716 1 18339637850362064978 138480 1 18410575127887448260 14178342 30 17980743154958018234 14223421 5 18121221136798903267 14790565 3 17979366260877609353 14866123 147 17405715778879897714 15042514 8 18122061997054080466 15196674 1 18410856559639809079 15442244 35 18411138038916781274 15536298 74 18342458162090597154 16945 1 18122907791619590550 17492 89 18338233894162391427 17804303 29 18411141307450359543 1813 80 17458060444150223862 19591789 44 18410011026745790974 20600515 1 18269843021215800204 20905425 154 18054517073371307143 21267235 1 18410865334459013511 21421861 104 17609778595849817162 21501502 16 18338803424178906543 221490 88 18263932196759803763 2334 1 18411420622048009718 23366157 5 18042404801893203652 23402539 116 18198613354779943678 23463225 33 18410012130689191862 23557571 272 17842281367967289614 23558518 356 18262802990165837187 23559900 14 18340481252783862866 2748010 2 18411697664650048094 3286 77 18335418010454866575 335352 9 18266459815262497669 34934 24 18265609888247559803 350125 39 18338804515369579593 4409770 3 17682666333892939812 5104073 3 18412265042751837995 7364860 26 18198061580636972160 7832392 63 18411698760051311723 81228 2 17979655441441691914 8809292 202 18334580105205786507 9709674 26 18264491861158384003 9981440 41 17543627986197851176 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 413.08 7.66 3.61 0.68 0.66 0.86 -0.01 -2.88 -0.39 -0.75 -0.11 -0.19 0.15 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 909.804 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226.5 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 23 1 -0.08 10 -0.14 11 0.06 12 -0.14 13 0.3 14 0.17 15 -0.01 16 0.14 17 1.16 18 0.14 19 0.12 2 -0.34 20 0.62 21 -0.14 25 0.37 29 0.15 3 -0.34 33 0.45 4 -0.34 5 -0.53 6 -0.57 7 -0.57 8 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 22 hydrophobe 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 9 11 13 15 rings 6 7 9 10 12 13 14 rings 6 8 11 15 19 20 21 rings 22 0 0 0 0 0 0 0 1 44