PC-Compounds ::= { { id { id cid 5281384 }, 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 { 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 2, 3, 5, 21, 4, 22, 23, 7, 24, 25, 6, 26, 27, 14, 18, 11, 16, 8, 28, 9, 19, 13, 29, 30, 11, 12, 31, 32, 33, 15, 34, 35, 17, 36, 37, 38, 39, 40, 17, 20, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 5, bottom 3, below 21, parity counterclockwise, type tetrahedral }, planar { left 6, ltop 4, lbottom 16, right 11, rtop 33, rbottom 10, parity opposite, type planar }, planar { left 7, ltop 3, lbottom 28, right 8, rtop 9, rbottom 19, parity same, type planar }, planar { left 15, ltop 12, lbottom 20, right 17, rtop 44, rbottom 13, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 20159, 10, -4 }, { 18402, 10, -4 }, { 181, 10, -2 }, { 17917, 10, -4 }, { 33754, 10, -4 }, { 569, 10, -3 }, { 3767, 10, -4 }, { -5975, 10, -4 }, { -1985, 10, -3 }, { -19511, 10, -4 }, { -631, 10, -3 }, { -3078, 10, -3 }, { -31006, 10, -4 }, { 4545, 10, -3 }, { -29821, 10, -4 }, { 8326, 10, -4 }, { -30386, 10, -4 }, { 35348, 10, -4 }, { -4034, 10, -4 }, { -29241, 10, -4 }, { 12482, 10, -4 }, { 26277, 10, -4 }, { 9087, 10, -4 }, { 24137, 10, -4 }, { 21588, 10, -4 }, { 27111, 10, -4 }, { 17931, 10, -4 }, { 1309, 10, -4 }, { -22192, 10, -4 }, { -20021, 10, -4 }, { -22242, 10, -4 }, { -18928, 10, -4 }, { -6706, 10, -4 }, { -40274, 10, -4 }, { -31545, 10, -4 }, { -40595, 10, -4 }, { -31281, 10, -4 }, { 46136, 10, -4 }, { 45026, 10, -4 }, { 549, 10, -2 }, { 216, 10, -4 }, { 9707, 10, -4 }, { 17326, 10, -4 }, { -31063, 10, -4 }, { 45226, 10, -4 }, { 26868, 10, -4 }, { -10042, 10, -4 }, { -7084, 10, -4 }, { 632, 10, -3 }, { -36838, 10, -4 }, { -31056, 10, -4 }, { -19409, 10, -4 } }, y { { -4314, 10, -4 }, { 5284, 10, -4 }, { -19006, 10, -4 }, { 20186, 10, -4 }, { -2695, 10, -4 }, { 24128, 10, -4 }, { -22038, 10, -4 }, { -25962, 10, -4 }, { -28989, 10, -4 }, { 28978, 10, -4 }, { 24916, 10, -4 }, { 19003, 10, -4 }, { -20061, 10, -4 }, { -5589, 10, -4 }, { 5505, 10, -4 }, { 27385, 10, -4 }, { -5825, 10, -4 }, { 1114, 10, -4 }, { -28022, 10, -4 }, { 6003, 10, -4 }, { -1962, 10, -4 }, { 3765, 10, -4 }, { 2836, 10, -4 }, { -21428, 10, -4 }, { -25825, 10, -4 }, { 23136, 10, -4 }, { 26034, 10, -4 }, { -20872, 10, -4 }, { -39427, 10, -4 }, { -28481, 10, -4 }, { 38623, 10, -4 }, { 30702, 10, -4 }, { 22614, 10, -4 }, { 23594, 10, -4 }, { 1773, 10, -3 }, { -24167, 10, -4 }, { -20811, 10, -4 }, { 1592, 10, -4 }, { -15704, 10, -4 }, { -4897, 10, -4 }, { 33055, 10, -4 }, { 18236, 10, -4 }, { 33548, 10, -4 }, { -4857, 10, -4 }, { 2269, 10, -4 }, { 3061, 10, -4 }, { -20872, 10, -4 }, { -38152, 10, -4 }, { -26742, 10, -4 }, { 12892, 10, -4 }, { -3635, 10, -4 }, { 95, 10, -2 } }, z { { 1299, 10, -4 }, { 13247, 10, -4 }, { 5457, 10, -4 }, { 9517, 10, -4 }, { -486, 10, -3 }, { 1435, 10, -4 }, { 8922, 10, -4 }, { 482, 10, -4 }, { 5792, 10, -4 }, { 1629, 10, -4 }, { 752, 10, -3 }, { 4686, 10, -4 }, { 194, 10, -4 }, { 4073, 10, -4 }, { -2248, 10, -4 }, { -13, 10, -1 }, { 5048, 10, -4 }, { -17621, 10, -4 }, { -14298, 10, -4 }, { -17272, 10, -4 }, { -6186, 10, -4 }, { 20722, 10, -4 }, { 18509, 10, -4 }, { 14301, 10, -4 }, { -2391, 10, -4 }, { 4328, 10, -4 }, { 1882, 10, -3 }, { 19467, 10, -4 }, { 3312, 10, -4 }, { 16761, 10, -4 }, { 6095, 10, -4 }, { -9147, 10, -4 }, { 18166, 10, -4 }, { 1611, 10, -4 }, { 15568, 10, -4 }, { 3624, 10, -4 }, { -10698, 10, -4 }, { 12289, 10, -4 }, { 82, 10, -2 }, { -1445, 10, -4 }, { -1763, 10, -3 }, { -18803, 10, -4 }, { -13981, 10, -4 }, { 15881, 10, -4 }, { -21959, 10, -4 }, { -24087, 10, -4 }, { -19996, 10, -4 }, { -17125, 10, -4 }, { -17541, 10, -4 }, { -21121, 10, -4 }, { -22058, 10, -4 }, { -20573, 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 "0050966800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 275288, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "104564 63 18269276776710862570", "10498660 4 18409726266298141655", "10616163 171 18194405493799985329", "10730089 88 17842304504808452950", "10759866 29 18040724628067519594", "12054548 360 18194693789374425684", "12156800 1 16611188009381947553", "12553582 1 18267580217543149153", "12596599 1 17917163796049579611", "13122387 1 18411135831393242435", "13140716 1 18339082721517514795", "1420 336 18338515364837944291", "14251745 187 18272086041952483792", "14251757 5 18192734417052599158", "17492 54 18261672575873631805", "19930381 70 16105012816013744034", "20600515 1 18411982443026672316", "20905425 154 18196937664847096119", "21141583 151 18342463663864536800", "21634736 98 18192440872959193652", "23566358 2 18122358023427437172", "238 59 17975938091475525391", "2748010 2 18196365038242387531", "2818148 4 17832737889983802259", "3052486 1 18262226811828968192", "3524813 1 18187915214416636407", "44154327 71 18120942698406061017", "6438718 38 17988359274002389207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41159, 10, -2 }, { 632, 10, -2 }, { 426, 10, -2 }, { 139, 10, -2 }, { 246, 10, -2 }, { 0, 10, 0 }, { -54, 10, -2 }, { -4, 10, -1 }, { -73, 10, -2 }, { -215, 10, -2 }, { 15, 10, -2 }, { 37, 10, -2 }, { 11, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 801273, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2467, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 35, 46, 22, 34, 29, 42, 25, 45, 2, 10, 44, 39, 27, 31, 28, 33, 12, 43, 9, 20, 36, 7, 17, 13, 19, 3, 21, 30, 40, 41, 23, 32, 38, 37, 8, 26, 5, 15, 14, 6, 16, 18, 4, 24, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.14", "10 0.14", "11 -0.29", "12 0.14", "13 0.14", "14 0.14", "15 -0.28", "16 0.14", "17 -0.29", "18 -0.3", "19 0.14", "20 0.14", "28 0.15", "3 0.14", "33 0.15", "4 0.14", "44 0.15", "45 0.15", "46 0.15", "5 -0.28", "6 -0.28", "7 -0.29", "8 -0.28", "9 0.14" } }, { 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 { 26, 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 { "0" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }