PC-Compounds ::= { { id { id cid 65326235 }, 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, 32, 33, 34, 35 }, element { br, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 12, 7, 8, 13, 16, 5, 6, 17, 18, 7, 19, 20, 9, 21, 22, 23, 24, 10, 25, 26, 27, 28, 29, 11, 12, 13, 30, 14, 15, 15, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, 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, 32, 33, 34, 35 }, conformers { { x { { 5052, 10, -4 }, { -11104, 10, -4 }, { 41746, 10, -4 }, { -48446, 10, -4 }, { -34227, 10, -4 }, { -58633, 10, -4 }, { -24058, 10, -4 }, { -1106, 10, -4 }, { -72835, 10, -4 }, { 12303, 10, -4 }, { 20847, 10, -4 }, { 16319, 10, -4 }, { 33406, 10, -4 }, { 28878, 10, -4 }, { 37421, 10, -4 }, { 54438, 10, -4 }, { -49136, 10, -4 }, { -50819, 10, -4 }, { -31654, 10, -4 }, { -33504, 10, -4 }, { -56464, 10, -4 }, { -57866, 10, -4 }, { -24341, 10, -4 }, { -26344, 10, -4 }, { -3136, 10, -4 }, { -1312, 10, -4 }, { -7543, 10, -3 }, { -74036, 10, -4 }, { -79953, 10, -4 }, { 17823, 10, -4 }, { 3217, 10, -3 }, { 47028, 10, -4 }, { 60518, 10, -4 }, { 53374, 10, -4 }, { 59756, 10, -4 } }, y { { 29923, 10, -4 }, { 19, 10, -3 }, { -18133, 10, -4 }, { -3958, 10, -4 }, { -2616, 10, -4 }, { -4991, 10, -4 }, { -1157, 10, -4 }, { 1402, 10, -4 }, { -5989, 10, -4 }, { 2789, 10, -4 }, { -8236, 10, -4 }, { 14672, 10, -4 }, { -7378, 10, -4 }, { 15532, 10, -4 }, { 4507, 10, -4 }, { -16557, 10, -4 }, { -12839, 10, -4 }, { 4728, 10, -4 }, { -11337, 10, -4 }, { 6066, 10, -4 }, { -13796, 10, -4 }, { 3794, 10, -4 }, { -9997, 10, -4 }, { 7715, 10, -4 }, { 9954, 10, -4 }, { -7529, 10, -4 }, { 2841, 10, -4 }, { -14847, 10, -4 }, { -6733, 10, -4 }, { -17562, 10, -4 }, { 24714, 10, -4 }, { 5863, 10, -4 }, { -895, 10, -3 }, { -14615, 10, -4 }, { -26074, 10, -4 } }, z { { 716, 10, -4 }, { -2326, 10, -4 }, { 67, 10, -4 }, { -2178, 10, -4 }, { 3227, 10, -4 }, { 9167, 10, -4 }, { -8005, 10, -4 }, { -12355, 10, -4 }, { 383, 10, -3 }, { -5764, 10, -4 }, { -5857, 10, -4 }, { 336, 10, -4 }, { 153, 10, -4 }, { 6344, 10, -4 }, { 6252, 10, -4 }, { 6394, 10, -4 }, { -8577, 10, -4 }, { -8443, 10, -4 }, { 9367, 10, -4 }, { 9898, 10, -4 }, { 15326, 10, -4 }, { 1568, 10, -3 }, { -14483, 10, -4 }, { -14025, 10, -4 }, { -18913, 10, -4 }, { -18732, 10, -4 }, { -2097, 10, -4 }, { -2489, 10, -4 }, { 12111, 10, -4 }, { -10559, 10, -4 }, { 11144, 10, -4 }, { 111, 10, -2 }, { 1379, 10, -4 }, { 17121, 10, -4 }, { 5382, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E4CC9B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 369145, 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 { 25372, 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 { "10354089 29 18130791191195888689", "10688039 33 18334576841574564661", "10693767 8 12108326133261678280", "11545043 162 17821442461746582965", "12616971 3 17917990607735309181", "12714333 28 10375868571981266551", "13167372 99 18059583460519146233", "13533116 47 18412265038673082995", "13685833 64 18260267434257222706", "13911852 28 18266736879123906255", "13955234 65 18187930650597981516", "13968360 50 8502379923289012416", "14251718 22 9943803383804032377", "14252887 29 18334850645517534480", "14341114 176 18411421734898142137", "14528608 73 8430315727891066523", "15475509 35 17604693501042950498", "15475509 84 17846781763090654712", "15527383 91 18344143696336211968", "15885798 251 18410011013829045668", "21150785 3 9223224119325762259", "21267235 1 18341333293682949846", "21521239 73 13407070354743210104", "21637258 2 17168136806990914458", "23016692 55 15864070970952799775", "23559900 14 17458633384292663941", "29717793 49 12901816203814651179", "33382 64 17313662646915412282", "3472631 163 14189285002236660505", "351380 3 14345790583263015779", "42 15 18410857663921170951", "465052 167 18411984650339097790", "5104073 3 18270108016524393896", "5374978 207 17775570844755996489", "59755656 215 17458337517002227467", "6327066 14 9654703310982528522", "8863177 126 18042133196820405219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32348, 10, -2 }, { 1421, 10, -2 }, { 21, 10, -1 }, { 95, 10, -2 }, { 2486, 10, -2 }, { 161, 10, -2 }, { 8, 10, -2 }, { -839, 10, -2 }, { -476, 10, -2 }, { -284, 10, -2 }, { -25, 10, -2 }, { 14, 10, -2 }, { -2, 10, -2 }, { 12, 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 { 628363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2001, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 116, 66, 69, 109, 124, 10, 77, 92, 36, 13, 72, 53, 78, 97, 47, 54, 38, 60, 64, 63, 34, 110, 74, 27, 107, 98, 15, 73, 51, 94, 24, 4, 6, 115, 14, 67, 9, 5, 62, 108, 105, 122, 48, 68, 17, 113, 104, 31, 123, 50, 32, 83, 101, 70, 2, 21, 57, 12, 106, 84, 52, 3, 86, 37, 22, 30, 16, 40, 87, 59, 88, 23, 100, 65, 120, 103, 93, 76, 28, 49, 25, 90, 125, 42, 18, 43, 19, 33, 41, 91, 11, 61, 85, 39, 29, 82, 119, 99, 81, 20, 44, 35, 121, 71, 117, 55, 80, 56, 75, 26, 46, 95, 89, 114, 118, 112, 7, 8, 58, 102, 96, 79, 45, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.11", "10 -0.14", "11 -0.15", "12 0.11", "13 0.08", "14 -0.15", "15 -0.15", "16 0.28", "2 -0.56", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "7 0.28", "8 0.42" } }, { 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 { 7, 10, 0 } }, { 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 { "5", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 16, 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 1 } } }