PC-Compounds ::= { { id { id cid 54712588 }, atoms { aid { 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 }, element { s, f, f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 17, 18, 20, 21, 22 }, aid2 { 16, 18, 19, 19, 19, 20, 31, 21, 13, 16, 17, 21, 29, 10, 13, 14, 11, 23, 24, 12, 25, 26, 13, 27, 28, 15, 19, 16, 17, 18, 20, 22, 22, 30 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 10767, 10, -4 }, { 1606, 10, -4 }, { -17127, 10, -4 }, { -17237, 10, -4 }, { 4129, 10, -3 }, { 39204, 10, -4 }, { -15649, 10, -4 }, { 19365, 10, -4 }, { -24806, 10, -4 }, { -38228, 10, -4 }, { -47271, 10, -4 }, { -40279, 10, -4 }, { -25838, 10, -4 }, { -12306, 10, -4 }, { -1098, 10, -4 }, { -3563, 10, -4 }, { 12982, 10, -4 }, { 20582, 10, -4 }, { -11311, 10, -4 }, { 3476, 10, -3 }, { 33198, 10, -4 }, { 40958, 10, -4 }, { -39169, 10, -4 }, { -40548, 10, -4 }, { -48096, 10, -4 }, { -57422, 10, -4 }, { -42978, 10, -4 }, { -42441, 10, -4 }, { 14309, 10, -4 }, { 51776, 10, -4 }, { 50858, 10, -4 } }, y { { -26158, 10, -4 }, { 24788, 10, -4 }, { 26226, 10, -4 }, { 26302, 10, -4 }, { -24191, 10, -4 }, { 23398, 10, -4 }, { -22967, 10, -4 }, { 11642, 10, -4 }, { -387, 10, -4 }, { 6128, 10, -4 }, { -5533, 10, -4 }, { -18396, 10, -4 }, { -14221, 10, -4 }, { 5508, 10, -4 }, { -3117, 10, -4 }, { -16875, 10, -4 }, { -704, 10, -4 }, { -12224, 10, -4 }, { 20417, 10, -4 }, { -12109, 10, -4 }, { 12666, 10, -4 }, { -193, 10, -4 }, { 14518, 10, -4 }, { 9394, 10, -4 }, { -5621, 10, -4 }, { -463, 10, -3 }, { -20916, 10, -4 }, { -2682, 10, -3 }, { 20275, 10, -4 }, { 596, 10, -4 }, { -22429, 10, -4 } }, z { { -168, 10, -4 }, { -24, 10, -3 }, { -11185, 10, -4 }, { 10502, 10, -4 }, { 184, 10, -4 }, { 408, 10, -4 }, { -479, 10, -4 }, { 136, 10, -4 }, { -312, 10, -4 }, { -721, 10, -4 }, { 3548, 10, -4 }, { -1059, 10, -4 }, { -452, 10, -4 }, { -242, 10, -4 }, { -152, 10, -4 }, { -269, 10, -4 }, { 3, 10, -4 }, { 21, 10, -4 }, { -291, 10, -4 }, { 176, 10, -4 }, { 288, 10, -4 }, { 304, 10, -4 }, { 6222, 10, -4 }, { -1091, 10, -3 }, { 14507, 10, -4 }, { -441, 10, -4 }, { -11365, 10, -4 }, { 5563, 10, -4 }, { 214, 10, -4 }, { 425, 10, -4 }, { 296, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342D90C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 564689, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40843, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18409448106729994758", "10608611 8 18409726231911841182", "10616163 171 18412829070636535246", "10967382 1 18338797939273697326", "1100329 8 17328300243168025067", "11112241 14 16340031055686985376", "11132069 177 18412538842563668899", "11578080 2 16807844335375135238", "12035759 4 17970937632704213716", "12403259 226 18337668603693496966", "12403260 363 18338791226456234474", "13027679 85 18270118058352986617", "13132413 78 18340207513528549125", "13140716 1 18410294752164143194", "138480 1 14951809046245796605", "14178342 30 18124022434902278682", "14223421 5 18337390435451318102", "14787075 74 18190741027856038299", "14790565 3 18339090396693254713", "15042514 8 17760924044621479626", "15196674 1 18410855481940790275", "15442244 35 18338797789382527642", "15536298 74 18341613741376408670", "16945 1 18338795594095128582", "17492 89 18410291380857791978", "1813 80 17385443245537634181", "19591789 44 18411136913651433811", "20510252 161 18413106143303097923", "20715895 44 18044360640085518957", "20739085 24 18191612837687469401", "21029758 11 18341325708464522527", "21267235 1 18410865368665732106", "21421861 104 18115022974894138979", "21501502 16 18339367366264504960", "21792934 111 18339633474133035185", "221490 88 18409453561771379930", "2334 1 18194964273261131703", "23402539 116 18342167882193813007", "23463225 33 18409730685550457422", "23558518 356 18262808362673980920", "23559900 14 18340762646657458682", "238 59 16454852595435023493", "2748010 2 18267022941077754959", "2871803 45 18335698321431889319", "335352 9 18266740181995344583", "34934 24 18268425913593345686", "350125 39 18410576167606877656", "4409770 3 16887779814899692598", "474 4 17604435235921586164", "5104073 3 18410293618429615907", "537710 114 18337396057637530493", "7097593 13 17609764310651538018", "7364860 26 18413108368734746230", "9709674 26 18340210695688534286" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41308, 10, -2 }, { 795, 10, -2 }, { 317, 10, -2 }, { 67, 10, -2 }, { 36, 10, -2 }, { 78, 10, -2 }, { -1, 10, -2 }, { -117, 10, -2 }, { 3, 10, -1 }, { 57, 10, -2 }, { -5, 10, -2 }, { -17, 10, -2 }, { 16, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 930072, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2212, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 0.14", "12 0.14", "13 0.17", "14 -0.14", "16 0.3", "17 0.06", "18 -0.01", "19 1.16", "2 -0.34", "20 0.12", "21 0.62", "22 -0.14", "29 0.37", "3 -0.34", "30 0.15", "31 0.45", "4 -0.34", "5 -0.53", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 16, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 1 15 16 17 18 rings", "5 9 10 11 12 13 rings", "6 7 9 13 14 15 16 rings", "6 8 17 18 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 44 } } }