PC-Compounds ::= { { id { id cid 23573 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { o, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 3, 4, 14, 22, 43, 5, 7, 8, 6, 10, 11, 6, 12, 13, 9, 23, 24, 15, 16, 14, 25, 26, 27, 28, 29, 30, 31, 32, 17, 33, 18, 34, 35, 36, 19, 37, 20, 38, 18, 39, 40, 21, 41, 21, 42, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 5, bottom 7, below 8, parity any, type tetrahedral } }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -1922, 10, -4 }, { 46576, 10, -4 }, { -478, 10, -4 }, { -14776, 10, -4 }, { -13953, 10, -4 }, { -22188, 10, -4 }, { 1028, 10, -3 }, { 3357, 10, -4 }, { 23429, 10, -4 }, { -12275, 10, -4 }, { -21574, 10, -4 }, { -18523, 10, -4 }, { -35199, 10, -4 }, { 34166, 10, -4 }, { 10262, 10, -4 }, { -49, 10, -4 }, { -31606, 10, -4 }, { -3991, 10, -3 }, { 13764, 10, -4 }, { 3456, 10, -4 }, { 10362, 10, -4 }, { 56801, 10, -4 }, { 1188, 10, -3 }, { 6926, 10, -4 }, { 21931, 10, -4 }, { 27114, 10, -4 }, { -5863, 10, -4 }, { -705, 10, -3 }, { -21619, 10, -4 }, { -23595, 10, -4 }, { -15135, 10, -4 }, { -31116, 10, -4 }, { -12135, 10, -4 }, { -4162, 10, -3 }, { 35856, 10, -4 }, { 3062, 10, -3 }, { 12905, 10, -4 }, { -542, 10, -3 }, { -35375, 10, -4 }, { -50063, 10, -4 }, { 19099, 10, -4 }, { 804, 10, -4 }, { 49904, 10, -4 }, { 13078, 10, -4 }, { 59182, 10, -4 }, { 65974, 10, -4 }, { 53685, 10, -4 } }, y { { 6473, 10, -4 }, { 16871, 10, -4 }, { 503, 10, -4 }, { 13081, 10, -4 }, { 2507, 10, -4 }, { 9723, 10, -4 }, { 8869, 10, -4 }, { -14226, 10, -4 }, { 8814, 10, -4 }, { 28097, 10, -4 }, { 7543, 10, -4 }, { -1554, 10, -4 }, { 1295, 10, -3 }, { 16858, 10, -4 }, { -20621, 10, -4 }, { -21248, 10, -4 }, { 1614, 10, -4 }, { 8816, 10, -4 }, { -34064, 10, -4 }, { -3469, 10, -3 }, { -41097, 10, -4 }, { 24782, 10, -4 }, { 5649, 10, -4 }, { 19312, 10, -4 }, { 13142, 10, -4 }, { -1393, 10, -4 }, { 30165, 10, -4 }, { 32112, 10, -4 }, { 33684, 10, -4 }, { -3183, 10, -4 }, { 8759, 10, -4 }, { 12546, 10, -4 }, { -7074, 10, -4 }, { 18598, 10, -4 }, { 1252, 10, -3 }, { 27145, 10, -4 }, { -15565, 10, -4 }, { -16593, 10, -4 }, { -1502, 10, -4 }, { 11232, 10, -4 }, { -3907, 10, -3 }, { -40173, 10, -4 }, { 7302, 10, -4 }, { -51567, 10, -4 }, { 20734, 10, -4 }, { 24682, 10, -4 }, { 35225, 10, -4 } }, z { { 12857, 10, -4 }, { 592, 10, -4 }, { -418, 10, -4 }, { 14341, 10, -4 }, { -6725, 10, -4 }, { 1838, 10, -4 }, { -7533, 10, -4 }, { 972, 10, -4 }, { 244, 10, -4 }, { 15738, 10, -4 }, { 26853, 10, -4 }, { -19192, 10, -4 }, { -1746, 10, -4 }, { -7064, 10, -4 }, { -9315, 10, -4 }, { 12526, 10, -4 }, { -22899, 10, -4 }, { -14212, 10, -4 }, { -8048, 10, -4 }, { 13792, 10, -4 }, { 3505, 10, -4 }, { -6106, 10, -4 }, { -17887, 10, -4 }, { -8243, 10, -4 }, { 10216, 10, -4 }, { 1732, 10, -4 }, { 24383, 10, -4 }, { 6981, 10, -4 }, { 16939, 10, -4 }, { 25902, 10, -4 }, { 35637, 10, -4 }, { 28835, 10, -4 }, { -26004, 10, -4 }, { 493, 10, -3 }, { -16996, 10, -4 }, { -8442, 10, -4 }, { -1854, 10, -3 }, { 20712, 10, -4 }, { -32602, 10, -4 }, { -17231, 10, -4 }, { -16076, 10, -4 }, { 22785, 10, -4 }, { 1742, 10, -4 }, { 4486, 10, -4 }, { -15997, 10, -4 }, { -136, 10, -4 }, { -716, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00005C1500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 621709, 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 { 356, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "105312 117 18187651353364512188", "10756046 70 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18335155176284631817", "4409770 3 18048595121040597334", "474 4 18339077086678722958", "59755656 520 18337963388795132348", "6992083 37 17050206269033835315", "81228 2 17759260865368780402", "9981440 41 18335417958936455680" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4419, 10, -1 }, { 658, 10, -2 }, { 424, 10, -2 }, { 205, 10, -2 }, { 669, 10, -2 }, { 478, 10, -2 }, { -43, 10, -2 }, { -789, 10, -2 }, { 287, 10, -2 }, { 445, 10, -2 }, { -109, 10, -2 }, { -216, 10, -2 }, { -24, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 945616, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2481, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 10, 6, 8, 2, 7, 13, 4, 5, 9, 11, 1, 12, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.56", "12 -0.15", "13 -0.15", "14 0.27", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "20 -0.15", "21 -0.15", "22 0.27", "3 0.57", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.42", "40 0.15", "41 0.15", "42 0.15", "43 0.36", "44 0.15", "5 -0.14", "6 -0.14", "8 -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 { 56, 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 { "7", "1 1 acceptor", "1 2 cation", "1 2 donor", "3 4 10 11 hydrophobe", "5 1 3 4 5 6 rings", "6 5 6 12 13 17 18 rings", "6 8 15 16 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }