PC-Compounds ::= { { id { id cid 62101310 }, 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 { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 10, 20, 7, 5, 6, 7, 9, 35, 36, 9, 11, 12, 22, 23, 8, 10, 13, 14, 16, 15, 24, 25, 26, 27, 18, 28, 17, 29, 17, 30, 19, 31, 32, 19, 33, 34, 21, 37, 38, 39, 40, 41 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, 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, 41 }, conformers { { x { { 2093, 10, -3 }, { 12046, 10, -4 }, { -7746, 10, -4 }, { -2727, 10, -3 }, { -15439, 10, -4 }, { -1288, 10, -3 }, { 4669, 10, -4 }, { 9398, 10, -4 }, { -24897, 10, -4 }, { 17368, 10, -4 }, { -13257, 10, -4 }, { -8156, 10, -4 }, { 5842, 10, -4 }, { -32173, 10, -4 }, { -20534, 10, -4 }, { 21783, 10, -4 }, { -29992, 10, -4 }, { 10256, 10, -4 }, { 18228, 10, -4 }, { 34881, 10, -4 }, { 36942, 10, -4 }, { -23825, 10, -4 }, { -9337, 10, -4 }, { -5922, 10, -4 }, { -11651, 10, -4 }, { -1198, 10, -3 }, { 2776, 10, -4 }, { -281, 10, -4 }, { -39571, 10, -4 }, { -18832, 10, -4 }, { 27919, 10, -4 }, { -35654, 10, -4 }, { 7498, 10, -4 }, { 21649, 10, -4 }, { -34135, 10, -4 }, { -22105, 10, -4 }, { 40389, 10, -4 }, { 38687, 10, -4 }, { 31518, 10, -4 }, { 33015, 10, -4 }, { 47552, 10, -4 } }, y { { 4187, 10, -4 }, { 1468, 10, -3 }, { 12984, 10, -4 }, { -5584, 10, -4 }, { 4541, 10, -4 }, { 26269, 10, -4 }, { 8353, 10, -4 }, { -4843, 10, -4 }, { -4439, 10, -4 }, { -65, 10, -2 }, { 5508, 10, -4 }, { 36932, 10, -4 }, { -15913, 10, -4 }, { -12453, 10, -4 }, { -2507, 10, -4 }, { -19227, 10, -4 }, { -11487, 10, -4 }, { -2864, 10, -3 }, { -30298, 10, -4 }, { 6792, 10, -4 }, { 21647, 10, -4 }, { 25906, 10, -4 }, { 2867, 10, -3 }, { 12461, 10, -4 }, { 4679, 10, -3 }, { 35141, 10, -4 }, { 37195, 10, -4 }, { -14759, 10, -4 }, { -19496, 10, -4 }, { -1757, 10, -4 }, { -20692, 10, -4 }, { -17729, 10, -4 }, { -37257, 10, -4 }, { -4021, 10, -3 }, { -12159, 10, -4 }, { 208, 10, -4 }, { 3601, 10, -4 }, { 1271, 10, -4 }, { 25095, 10, -4 }, { 27296, 10, -4 }, { 23997, 10, -4 } }, z { { -10501, 10, -4 }, { 20121, 10, -4 }, { 7339, 10, -4 }, { 17218, 10, -4 }, { -161, 10, -3 }, { 11043, 10, -4 }, { 12444, 10, -4 }, { 8496, 10, -4 }, { 3335, 10, -4 }, { -2829, 10, -4 }, { -15353, 10, -4 }, { 1378, 10, -4 }, { 16202, 10, -4 }, { -5461, 10, -4 }, { -24151, 10, -4 }, { -6449, 10, -4 }, { -19205, 10, -4 }, { 12581, 10, -4 }, { 1256, 10, -4 }, { -11894, 10, -4 }, { -1396, 10, -3 }, { 11345, 10, -4 }, { 21127, 10, -4 }, { -19348, 10, -4 }, { 4597, 10, -4 }, { -8718, 10, -4 }, { 81, 10, -3 }, { 25106, 10, -4 }, { -1742, 10, -4 }, { -34851, 10, -4 }, { -15296, 10, -4 }, { -26055, 10, -4 }, { 18589, 10, -4 }, { -1572, 10, -4 }, { 20668, 10, -4 }, { 23701, 10, -4 }, { -2958, 10, -4 }, { -20555, 10, -4 }, { -22826, 10, -4 }, { -5439, 10, -4 }, { -15173, 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 "03B3973E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 966571, 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 { 30446, 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 { "11578080 2 17616214054940337104", "12035758 1 17691136245850498920", "13149001 5 17690276431910516012", "15420108 30 11532689009402848913", "16752209 62 17695891247315287565", "16945 1 18341336668735713402", "17349148 13 18411989044755149838", "17492 54 16230574677653168119", "17980427 23 16811458567492259732", "18981168 100 12181269838538045239", "20645476 183 17690290308854631089", "20691752 17 18200023092164483128", "21330990 113 15528577378252734005", "21731516 1 17988631970097770743", "22907989 373 17614607951967029748", "23402539 116 18340777034887720700", "23419403 2 17257950710289151780", "23598288 3 17984709913189234443", "23598291 2 17905623102881807652", "23728640 28 16977846313789019299", "238 59 17973978924826805839", "34934 24 18272660030119912585", "5845 1 16818614352759243786", "7832392 63 17758971320179857202", "81228 2 17769340900367684233", "90525 40 17767130804311688575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 491, 10, -2 }, { 348, 10, -2 }, { 211, 10, -2 }, { 68, 10, -2 }, { 119, 10, -2 }, { -32, 10, -2 }, { -15, 10, -2 }, { -267, 10, -2 }, { 131, 10, -2 }, { 87, 10, -2 }, { -58, 10, -2 }, { 8, 10, -2 }, { -137, 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 { 865603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2296, 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, 46, 25, 58, 17, 39, 59, 32, 34, 33, 38, 20, 14, 47, 50, 13, 16, 41, 12, 35, 36, 30, 21, 43, 53, 27, 29, 45, 51, 55, 24, 56, 37, 8, 40, 15, 48, 19, 18, 42, 23, 26, 2, 31, 54, 28, 3, 57, 9, 11, 52, 10, 22, 7, 49, 5, 6, 4, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.08", "11 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.28", "24 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "4 -0.9", "5 0.12", "6 0.3", "7 0.54", "8 0.09", "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 { 6, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "6 5 9 11 14 15 17 rings", "6 8 10 13 16 18 19 rings" } } }, count { heavy-atom 21, 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 } } }