PC-Compounds ::= { { id { id cid 6212931 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 17, 18, 7, 8, 5, 6, 9, 17, 19, 7, 24, 25, 8, 26, 27, 28, 29, 30, 31, 10, 11, 13, 32, 14, 33, 13, 14, 15, 34, 35, 16, 36, 17, 37, 19, 20, 21, 22, 38, 23, 39, 23, 40, 41 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 12, lbottom 36, right 16, rtop 37, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { 393, 10, -2 }, { -77274, 10, -4 }, { -4945, 10, -3 }, { 36314, 10, -4 }, { -57325, 10, -4 }, { -55617, 10, -4 }, { -71641, 10, -4 }, { -70027, 10, -4 }, { -35518, 10, -4 }, { -27343, 10, -4 }, { -2923, 10, -3 }, { -7445, 10, -4 }, { -13449, 10, -4 }, { -15335, 10, -4 }, { 7042, 10, -4 }, { 15741, 10, -4 }, { 30004, 10, -4 }, { 53582, 10, -4 }, { 49968, 10, -4 }, { 67017, 10, -4 }, { 60181, 10, -4 }, { 76928, 10, -4 }, { 73577, 10, -4 }, { -53127, 10, -4 }, { -57287, 10, -4 }, { -55513, 10, -4 }, { -50161, 10, -4 }, { -77824, 10, -4 }, { -72095, 10, -4 }, { -70471, 10, -4 }, { -75013, 10, -4 }, { -31682, 10, -4 }, { -35176, 10, -4 }, { -7767, 10, -4 }, { -10831, 10, -4 }, { 10888, 10, -4 }, { 11942, 10, -4 }, { 69709, 10, -4 }, { 57676, 10, -4 }, { 8739, 10, -3 }, { 81421, 10, -4 } }, y { { 18109, 10, -4 }, { 3036, 10, -4 }, { -99, 10, -4 }, { -7508, 10, -4 }, { -9602, 10, -4 }, { 13077, 10, -4 }, { -10076, 10, -4 }, { 11395, 10, -4 }, { -1326, 10, -4 }, { 9226, 10, -4 }, { -13151, 10, -4 }, { -3796, 10, -4 }, { 8002, 10, -4 }, { -14373, 10, -4 }, { -5072, 10, -4 }, { 5309, 10, -4 }, { 3866, 10, -4 }, { 8449, 10, -4 }, { -5057, 10, -4 }, { 12528, 10, -4 }, { -14803, 10, -4 }, { 2681, 10, -4 }, { -10813, 10, -4 }, { -19716, 10, -4 }, { -6253, 10, -4 }, { 18503, 10, -4 }, { 18982, 10, -4 }, { -1623, 10, -3 }, { -14487, 10, -4 }, { 7115, 10, -4 }, { 21134, 10, -4 }, { 18499, 10, -4 }, { -21483, 10, -4 }, { 16407, 10, -4 }, { -23632, 10, -4 }, { -15244, 10, -4 }, { 15489, 10, -4 }, { 23046, 10, -4 }, { -25373, 10, -4 }, { 5624, 10, -4 }, { -18332, 10, -4 } }, z { { -38, 10, -4 }, { -1866, 10, -4 }, { 569, 10, -4 }, { -265, 10, -4 }, { -7403, 10, -4 }, { 2463, 10, -4 }, { -2185, 10, -4 }, { 7151, 10, -4 }, { 438, 10, -4 }, { -4087, 10, -4 }, { 4826, 10, -4 }, { 171, 10, -4 }, { -422, 10, -3 }, { 4694, 10, -4 }, { 33, 10, -4 }, { -36, 10, -3 }, { -238, 10, -4 }, { 29, 10, -4 }, { -112, 10, -4 }, { 194, 10, -4 }, { -87, 10, -4 }, { 215, 10, -4 }, { 77, 10, -4 }, { -7104, 10, -4 }, { -17849, 10, -4 }, { -7069, 10, -4 }, { 9918, 10, -4 }, { -8797, 10, -4 }, { 7847, 10, -4 }, { 17239, 10, -4 }, { 7462, 10, -4 }, { -7749, 10, -4 }, { 851, 10, -3 }, { -8088, 10, -4 }, { 8191, 10, -4 }, { 433, 10, -4 }, { -418, 10, -4 }, { 302, 10, -4 }, { -194, 10, -4 }, { 342, 10, -4 }, { 96, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005ECD4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 728215, 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 { 35595, 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 { "10050765 1 18050849918582601829", "10066227 49 17417820483100665646", "100830 39 18340206272347213417", "10299344 5 18413952784388927070", "10319688 140 17314498241688735818", "10835480 77 18263925604612784352", "11315181 36 18343866624349871865", "11524674 6 16486971821564195351", "11719270 70 17632579331979099478", "12091667 2 18202565090660951039", "12166972 35 18410293631199005072", "12236239 1 18272369775928959126", "12516196 113 18060136548847750072", "13533116 47 17313374587838142330", "13685833 64 18334013883019756156", "13885169 127 18342458119193788737", "13914758 101 18272092668960499057", "13968360 50 16702307823383328774", "14170010 4 18335420188768085380", "14251764 18 18411419518193701492", "14251764 46 18410573989446431427", "14933364 13 18410293609749938124", "15183329 4 18335419053978529458", "15419008 47 16805314505106287213", "15716309 27 18272087201593712199", "15849732 13 17167581596304868655", "16120349 18 18336543919721958812", "20281389 69 18260828198098793932", "21130935 74 18342458131952551458", "21150785 3 15195286430224519809", "21267235 1 18333735714645792932", "21315763 28 18412825802546049133", "221357 26 18408319987053443340", "22224240 67 13984663672062497128", "23035841 295 18113617884753390179", "232437 2 18410011019263391894", "23521765 1 18341894095129018390", "23536379 177 18272933821394485587", "23559900 14 18336541737044784880", "23622692 88 16370728144960850727", "3004659 81 18333729126614457856", "335352 9 18407761455924654486", "33684 2 18408602556550176955", "3545911 37 18187081758764113950", "397830 11 15720537510106013129", "4073 2 18041001808156172978", "4325135 7 18343863320950250727", "4339292 15 16199573802286022847", "5758199 1 18260268534227624275", "59755656 215 17894629232345374354", "59755656 520 18260543446552841655", "67123 10 18413107281443076831", "8209 1 18410855464428403860" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46135, 10, -2 }, { 25, 10, 0 }, { 156, 10, -2 }, { 7, 10, -1 }, { 15, 10, -1 }, { 8, 10, -2 }, { 0, 10, 0 }, { 38, 10, -2 }, { -11, 10, -2 }, { -47, 10, -2 }, { -7, 10, -2 }, { 38, 10, -2 }, { 0, 10, 0 }, { -37, 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 { 993966, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2549, 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 "2010.05.05" }, value ivec { 1, 4, 5, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.18", "16 -0.11", "17 0.33", "18 0.04", "19 0.23", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.84", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 0.37", "6 0.37", "7 0.28", "8 0.28", "9 0.1" } }, { 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 { 42, 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 2 acceptor", "1 3 cation", "1 4 acceptor", "5 1 4 17 18 19 rings", "6 18 19 20 21 22 23 rings", "6 2 3 5 6 7 8 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }