PC-Compound ::= { id { id cid 5719545 }, 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, 48, 49, 50, 51, 52 }, element { s, o, o, n, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 11, 9, 10, 9, 11, 12, 10, 11, 13, 8, 14, 32, 8, 9, 10, 15, 17, 19, 18, 20, 16, 33, 34, 35, 36, 37, 21, 22, 23, 38, 24, 39, 25, 40, 26, 41, 29, 42, 30, 43, 27, 44, 28, 45, 27, 46, 28, 47, 48, 49, 31, 50, 31, 51, 52 }, order { double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 22066, 10, -4 }, { -15624, 10, -4 }, { 22325, 10, -4 }, { 2842, 10, -4 }, { 22692, 10, -4 }, { -18775, 10, -4 }, { 2024, 10, -4 }, { -5332, 10, -4 }, { -4664, 10, -4 }, { 16579, 10, -4 }, { 15872, 10, -4 }, { -3386, 10, -4 }, { 36999, 10, -4 }, { -28515, 10, -4 }, { 1028, 10, -4 }, { -37998, 10, -4 }, { -11549, 10, -4 }, { 45527, 10, -4 }, { -1046, 10, -4 }, { 41861, 10, -4 }, { -35018, 10, -4 }, { -49619, 10, -4 }, { -17549, 10, -4 }, { 59314, 10, -4 }, { -7045, 10, -4 }, { 55647, 10, -4 }, { -15296, 10, -4 }, { 64373, 10, -4 }, { -43813, 10, -4 }, { -58412, 10, -4 }, { -55508, 10, -4 }, { -22093, 10, -4 }, { -23842, 10, -4 }, { -34079, 10, -4 }, { -6645, 10, -4 }, { 6712, 10, -4 }, { 7029, 10, -4 }, { -13413, 10, -4 }, { 41658, 10, -4 }, { 5367, 10, -4 }, { 35138, 10, -4 }, { -25917, 10, -4 }, { -51966, 10, -4 }, { -23987, 10, -4 }, { 66108, 10, -4 }, { -5292, 10, -4 }, { 59587, 10, -4 }, { -1997, 10, -3 }, { 75107, 10, -4 }, { -41541, 10, -4 }, { -67516, 10, -4 }, { -6235, 10, -3 } }, y { { 20666, 10, -4 }, { 1054, 10, -4 }, { -24867, 10, -4 }, { 10629, 10, -4 }, { -2914, 10, -4 }, { -24035, 10, -4 }, { -13082, 10, -4 }, { -24179, 10, -4 }, { 43, 10, -4 }, { -1446, 10, -3 }, { 9331, 10, -4 }, { 23672, 10, -4 }, { -3869, 10, -4 }, { -29898, 10, -4 }, { -37775, 10, -4 }, { -19406, 10, -4 }, { 27928, 10, -4 }, { -165, 10, -4 }, { 31628, 10, -4 }, { -846, 10, -3 }, { -12605, 10, -4 }, { -16637, 10, -4 }, { 40497, 10, -4 }, { -108, 10, -3 }, { 44198, 10, -4 }, { -9374, 10, -4 }, { 48632, 10, -4 }, { -5684, 10, -4 }, { -287, 10, -3 }, { -69, 10, -2 }, { -17, 10, -4 }, { -16117, 10, -4 }, { -3502, 10, -3 }, { -37639, 10, -4 }, { -45623, 10, -4 }, { -39186, 10, -4 }, { -40056, 10, -4 }, { 21632, 10, -4 }, { 3431, 10, -4 }, { 2824, 10, -3 }, { -1141, 10, -3 }, { -14724, 10, -4 }, { -21921, 10, -4 }, { 43941, 10, -4 }, { 1793, 10, -4 }, { 50532, 10, -4 }, { -12972, 10, -4 }, { 58417, 10, -4 }, { -64, 10, -2 }, { 2503, 10, -4 }, { -467, 10, -3 }, { 7571, 10, -4 } }, z { { 15087, 10, -4 }, { -13126, 10, -4 }, { -7871, 10, -4 }, { -2123, 10, -4 }, { 592, 10, -4 }, { -10856, 10, -4 }, { -6713, 10, -4 }, { -8337, 10, -4 }, { -7621, 10, -4 }, { -4691, 10, -4 }, { 3821, 10, -4 }, { -2926, 10, -4 }, { 2584, 10, -4 }, { -205, 10, -3 }, { -7435, 10, -4 }, { 3057, 10, -4 }, { 7423, 10, -4 }, { -7681, 10, -4 }, { -14019, 10, -4 }, { 14713, 10, -4 }, { 14795, 10, -4 }, { -4029, 10, -4 }, { 6654, 10, -4 }, { -5763, 10, -4 }, { -14787, 10, -4 }, { 1663, 10, -3 }, { -445, 10, -3 }, { 6392, 10, -4 }, { 19532, 10, -4 }, { 71, 10, -3 }, { 1249, 10, -3 }, { -16291, 10, -4 }, { 6466, 10, -4 }, { -7473, 10, -4 }, { -7182, 10, -4 }, { 1821, 10, -4 }, { -16309, 10, -4 }, { 16079, 10, -4 }, { -17174, 10, -4 }, { -22107, 10, -4 }, { 22723, 10, -4 }, { 20336, 10, -4 }, { -13227, 10, -4 }, { 14694, 10, -4 }, { -13734, 10, -4 }, { -23433, 10, -4 }, { 2609, 10, -3 }, { -5051, 10, -4 }, { 7885, 10, -4 }, { 28693, 10, -4 }, { -4778, 10, -4 }, { 16173, 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 "005745F900000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1627753, 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 { 50747, 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 { "10006869 2 18266732481493931671", "10930396 42 18122874716582568032", "10940486 97 17769940396081997486", "11421498 54 18114175316048766498", "12058002 1 17388007233555416814", "12166972 35 18126845122080502443", "12422481 6 18273500069819493306", "12788726 201 18260830380216143058", "13004483 165 18335977648972548312", "13140716 1 18268983370769028490", "13540713 4 17984701113508445414", "13560911 43 18335143129228524627", "14028597 1 17676762085279768010", "14068700 675 18059006306976604979", "14117953 113 18413394220515149549", "14294032 229 18267318551388221660", "14466204 15 18410576210493747291", "14790565 3 18268157632977656172", "14840074 17 18411428340230633530", "14955137 171 18265059217800654175", "15276724 80 18412262865984159516", "15775530 1 17909552757213256215", "1601671 61 18343028817131360894", "17627616 140 17833841847240645037", "17980427 23 17775011245204093963", "20600515 1 18200326531471823479", "20739085 24 18267304416180864796", "20775438 99 10811915221244349043", "21033648 29 17632295726350814075", "21298829 104 18130515124616849273", "2132832 1 17627775733212816487", "21796203 349 17902832765835873993", "22182313 1 18058170514688301206", "23559900 14 18052812835339904571", "23845131 108 17762331423214515597", "25223398 141 18335129848662670076", "350125 39 18342176687494097656", "3552219 110 17749969833432379460", "4409770 3 18262223418741767189", "469060 322 18338528455761443888", "5047190 48 18267598909356599341", "513202 73 18191592956231518114", "5171179 24 17767414474196854447", "59444896 2 17680750082589233996", "5951187 136 13966978882665952713", "6009941 240 16950561056856681451", "6086070 43 18117536618064582447", "6328613 192 18127700524693627624", "653340 110 18197221347589854433", "7097593 13 17907291409829124559", "9777508 108 17978794506446270933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61513, 10, -2 }, { 1178, 10, -2 }, { 536, 10, -2 }, { 153, 10, -2 }, { 607, 10, -2 }, { 648, 10, -2 }, { 41, 10, -2 }, { -706, 10, -2 }, { 495, 10, -2 }, { -406, 10, -2 }, { -191, 10, -2 }, { -8, 10, -2 }, { 26, 10, -2 }, { -6, 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 { 1336638, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3367, 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 { 5, 12, 9, 17, 4, 19, 14, 13, 16, 10, 18, 3, 2, 7, 15, 11, 1, 8, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "47", "1 -0.38", "10 0.62", "11 0.5", "12 0.12", "13 0.12", "14 0.51", "15 0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.4", "38 0.15", "39 0.15", "4 -0.24", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.24", "50 0.15", "51 0.15", "52 0.15", "6 -0.87", "7 0.03", "8 -0.04", "9 0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 54, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 cation", "1 6 donor", "1 7 anion", "6 12 17 19 23 25 27 rings", "6 13 18 20 24 26 28 rings", "6 16 21 22 29 30 31 rings", "6 4 5 7 9 10 11 rings" } } }, count { heavy-atom 31, 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 2 } }