PC-Compounds ::= { { id { id cid 44237406 }, 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 }, element { s, s, f, f, f, f, f, f, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 9, 9, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 10, 11, 14, 24, 25, 27, 17, 17, 17, 18, 18, 18, 15, 35, 28, 29, 28, 21, 34, 16, 17, 18, 19, 20, 22, 30, 23, 31, 22, 23, 32, 33, 25, 26, 28, 27, 36, 37, 38, 39, 40 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 36, 37, 38, 39, 40 }, conformers { { x { { -28953, 10, -4 }, { -32737, 10, -4 }, { 42736, 10, -4 }, { 44237, 10, -4 }, { 56352, 10, -4 }, { 34577, 10, -4 }, { 26509, 10, -4 }, { 47727, 10, -4 }, { 34243, 10, -4 }, { -42532, 10, -4 }, { -22076, 10, -4 }, { -45296, 10, -4 }, { -43086, 10, -4 }, { -19013, 10, -4 }, { 32767, 10, -4 }, { 19238, 10, -4 }, { 44134, 10, -4 }, { 3544, 10, -3 }, { 16027, 10, -4 }, { 9796, 10, -4 }, { -6063, 10, -4 }, { 3378, 10, -4 }, { -2854, 10, -4 }, { -28996, 10, -4 }, { -34494, 10, -4 }, { -23267, 10, -4 }, { -24603, 10, -4 }, { -41111, 10, -4 }, { -52081, 10, -4 }, { 23122, 10, -4 }, { 1187, 10, -3 }, { 1265, 10, -4 }, { -1013, 10, -3 }, { -23992, 10, -4 }, { 29671, 10, -4 }, { -18379, 10, -4 }, { -21186, 10, -4 }, { -45524, 10, -4 }, { -61282, 10, -4 }, { -54655, 10, -4 } }, y { { 19471, 10, -4 }, { -22942, 10, -4 }, { 9818, 10, -4 }, { 15813, 10, -4 }, { -612, 10, -4 }, { -206, 10, -3 }, { -21023, 10, -4 }, { -16812, 10, -4 }, { -15505, 10, -4 }, { 23062, 10, -4 }, { 26859, 10, -4 }, { -19795, 10, -4 }, { 2972, 10, -4 }, { 19054, 10, -4 }, { -4714, 10, -4 }, { 1486, 10, -4 }, { 5166, 10, -4 }, { -11251, 10, -4 }, { 12448, 10, -4 }, { -3664, 10, -4 }, { 13107, 10, -4 }, { 18258, 10, -4 }, { 2145, 10, -4 }, { 2472, 10, -4 }, { -7799, 10, -4 }, { -2153, 10, -4 }, { -1578, 10, -3 }, { -7361, 10, -4 }, { -20662, 10, -4 }, { 16698, 10, -4 }, { -12174, 10, -4 }, { 26963, 10, -4 }, { -1963, 10, -4 }, { 16618, 10, -4 }, { -23327, 10, -4 }, { 4084, 10, -4 }, { -21873, 10, -4 }, { -17217, 10, -4 }, { -14754, 10, -4 }, { -31137, 10, -4 } }, z { { -6508, 10, -4 }, { -11884, 10, -4 }, { 2003, 10, -3 }, { -892, 10, -4 }, { 6608, 10, -4 }, { -19655, 10, -4 }, { -12609, 10, -4 }, { -10406, 10, -4 }, { 13532, 10, -4 }, { -2895, 10, -4 }, { -16932, 10, -4 }, { 12782, 10, -4 }, { 15374, 10, -4 }, { 7557, 10, -4 }, { 397, 10, -3 }, { 4902, 10, -4 }, { 7409, 10, -4 }, { -977, 10, -3 }, { -3106, 10, -4 }, { 13784, 10, -4 }, { 6653, 10, -4 }, { -223, 10, -3 }, { 14661, 10, -4 }, { -11438, 10, -4 }, { -4086, 10, -4 }, { -23636, 10, -4 }, { -2514, 10, -3 }, { 8567, 10, -4 }, { 25358, 10, -4 }, { -10132, 10, -4 }, { 20199, 10, -4 }, { -836, 10, -3 }, { 21614, 10, -4 }, { 16228, 10, -4 }, { 9985, 10, -4 }, { -31009, 10, -4 }, { -33388, 10, -4 }, { 33406, 10, -4 }, { 25075, 10, -4 }, { 2713, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02A3025E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 712822, 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 { 40622, 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 { "10366900 7 15410601575972705120", "107951 10 18046067065178180951", "11014199 57 17767111373922515623", "11089746 13 8502384286727319720", "11370993 144 15841561776923780782", "11552529 35 15911900924687601823", "121448 382 16153699921399641729", "12166972 35 16732984241401896908", "12422481 6 18057348153126455403", "12553582 1 18272370927059439421", "12596599 1 17313389993764481103", "12633257 1 16128658535228632371", "12714826 92 18411416194374564477", "128620 24 18040714770716369400", "13135754 10 18263662718380780689", "13224815 77 18060411400631247782", "14251764 30 18188786057912743355", "14765038 42 17274833513907679162", "15537594 2 17988371458808829326", "15788980 27 18341604902449595640", "17349148 13 17095516280237469872", "1813 80 18335989765391593741", "20681651 13 17059473219389360223", "20775438 99 14639393361816712907", "20775530 9 17410464982154896407", "21095088 737 12612759042332602775", "21315759 227 17895188952124693035", "23402539 116 18187635874307787968", "23559900 14 17774991350910395232", "329604 57 17531250616347224459", "4921388 177 18187080620750871901", "6086070 43 8935004733367801384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52654, 10, -2 }, { 1134, 10, -2 }, { 255, 10, -2 }, { 226, 10, -2 }, { 633, 10, -2 }, { 37, 10, -2 }, { -13, 10, -2 }, { -379, 10, -2 }, { 309, 10, -2 }, { -209, 10, -2 }, { -57, 10, -2 }, { -199, 10, -2 }, { -99, 10, -2 }, { 153, 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 { 1110557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2989, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 60, 27, 52, 38, 49, 42, 57, 30, 31, 24, 28, 16, 61, 47, 39, 50, 12, 51, 32, 36, 3, 25, 2, 56, 34, 37, 35, 53, 21, 46, 13, 6, 40, 20, 58, 11, 48, 7, 59, 55, 41, 18, 29, 9, 10, 54, 33, 44, 17, 43, 14, 8, 22, 23, 5, 19, 15, 4, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.5", "10 -0.65", "11 -0.65", "12 -0.43", "13 -0.57", "14 -0.76", "15 0.42", "16 -0.14", "17 1.02", "18 1.02", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.2", "22 -0.15", "23 -0.15", "24 -0.06", "25 -0.05", "26 -0.15", "27 -0.11", "28 0.81", "29 0.28", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.42", "35 0.4", "36 0.15", "37 0.15", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.68" } }, { 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 { 8, 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 { "8", "1 10 acceptor", "1 11 acceptor", "1 13 acceptor", "1 14 donor", "1 9 acceptor", "1 9 donor", "5 2 24 25 26 27 rings", "6 16 19 20 21 22 23 rings" } } }, count { heavy-atom 29, 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 } } }