PC-Compounds ::= { { id { id cid 9945054 }, 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, 53, 54, 55, 56, 57 }, element { o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 5, 45, 23, 57, 23, 5, 6, 24, 25, 11, 26, 10, 27, 28, 8, 9, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 13, 37, 15, 38, 39, 40, 16, 41, 42, 43, 44, 17, 46, 20, 47, 48, 19, 21, 49, 50, 22, 51, 52, 21, 53, 54, 23, 55, 56 }, order { single, single, single, single, double, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 11, below 26, parity clockwise, type tetrahedral }, planar { left 11, ltop 5, lbottom 37, right 13, rtop 9, rbottom 40, parity same, type planar }, planar { left 14, ltop 10, lbottom 41, right 16, rtop 17, rbottom 46, parity same, type planar }, planar { left 20, ltop 17, lbottom 53, right 21, rtop 18, rbottom 54, parity same, 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, 53, 54, 55, 56, 57 }, conformers { { x { { 11673, 10, -4 }, { -37384, 10, -4 }, { -20779, 10, -4 }, { 2494, 10, -4 }, { 11868, 10, -4 }, { 1441, 10, -4 }, { 28737, 10, -4 }, { 42881, 10, -4 }, { 28363, 10, -4 }, { -7724, 10, -4 }, { 7305, 10, -4 }, { 4385, 10, -3 }, { 14239, 10, -4 }, { -8591, 10, -4 }, { 58129, 10, -4 }, { -16915, 10, -4 }, { -26897, 10, -4 }, { -11842, 10, -4 }, { -14462, 10, -4 }, { -29937, 10, -4 }, { -23583, 10, -4 }, { -25569, 10, -4 }, { -27295, 10, -4 }, { -7557, 10, -4 }, { 5922, 10, -4 }, { 2211, 10, -3 }, { -2135, 10, -4 }, { 11507, 10, -4 }, { 22739, 10, -4 }, { 24046, 10, -4 }, { 48942, 10, -4 }, { 4745, 10, -3 }, { 3405, 10, -3 }, { 3336, 10, -3 }, { -4353, 10, -4 }, { -17794, 10, -4 }, { -2863, 10, -4 }, { 39153, 10, -4 }, { 3815, 10, -3 }, { 9162, 10, -4 }, { -1723, 10, -4 }, { 58225, 10, -4 }, { 64002, 10, -4 }, { 63036, 10, -4 }, { 244, 10, -3 }, { -1665, 10, -3 }, { -36371, 10, -4 }, { -24135, 10, -4 }, { -3483, 10, -4 }, { -8374, 10, -4 }, { -5145, 10, -4 }, { -16995, 10, -4 }, { -38201, 10, -4 }, { -26959, 10, -4 }, { -35118, 10, -4 }, { -23138, 10, -4 }, { -38767, 10, -4 } }, y { { 286, 10, -3 }, { -31257, 10, -4 }, { -41089, 10, -4 }, { 17837, 10, -4 }, { 6004, 10, -4 }, { 21848, 10, -4 }, { -8886, 10, -4 }, { -6805, 10, -4 }, { -11682, 10, -4 }, { 33804, 10, -4 }, { -6281, 10, -4 }, { -4491, 10, -4 }, { -13692, 10, -4 }, { 386, 10, -2 }, { -2955, 10, -4 }, { 33984, 10, -4 }, { 22996, 10, -4 }, { -2768, 10, -4 }, { -16848, 10, -4 }, { 14266, 10, -4 }, { 3085, 10, -4 }, { -17335, 10, -4 }, { -31193, 10, -4 }, { 15607, 10, -4 }, { 26466, 10, -4 }, { 8838, 10, -4 }, { 13284, 10, -4 }, { 24121, 10, -4 }, { 37, 10, -4 }, { -1722, 10, -3 }, { -15585, 10, -4 }, { 1725, 10, -4 }, { -20802, 10, -4 }, { -3558, 10, -4 }, { 42311, 10, -4 }, { 31547, 10, -4 }, { -9555, 10, -4 }, { -12894, 10, -4 }, { 4493, 10, -4 }, { -22368, 10, -4 }, { 46574, 10, -4 }, { -1317, 10, -4 }, { -1194, 10, -3 }, { 5578, 10, -4 }, { 1338, 10, -4 }, { 38615, 10, -4 }, { 2772, 10, -3 }, { 16659, 10, -4 }, { -3327, 10, -4 }, { 3638, 10, -4 }, { -20711, 10, -4 }, { -23585, 10, -4 }, { 17636, 10, -4 }, { -2053, 10, -4 }, { -14324, 10, -4 }, { -10538, 10, -4 }, { -40167, 10, -4 } }, z { { -44723, 10, -4 }, { -11219, 10, -4 }, { 844, 10, -4 }, { -27973, 10, -4 }, { -30811, 10, -4 }, { -13166, 10, -4 }, { 5079, 10, -4 }, { 10575, 10, -4 }, { -9962, 10, -4 }, { -10261, 10, -4 }, { -23442, 10, -4 }, { 25672, 10, -4 }, { -1466, 10, -3 }, { 3967, 10, -4 }, { 30659, 10, -4 }, { 13429, 10, -4 }, { 11101, 10, -4 }, { 1952, 10, -3 }, { 14087, 10, -4 }, { 22997, 10, -4 }, { 2685, 10, -3 }, { 3571, 10, -4 }, { -2134, 10, -4 }, { -31808, 10, -4 }, { -33831, 10, -4 }, { -28281, 10, -4 }, { -7389, 10, -4 }, { -9429, 10, -4 }, { 7302, 10, -4 }, { 10469, 10, -4 }, { 7997, 10, -4 }, { 5398, 10, -4 }, { -12144, 10, -4 }, { -15307, 10, -4 }, { -16332, 10, -4 }, { -13997, 10, -4 }, { -25609, 10, -4 }, { 30922, 10, -4 }, { 28319, 10, -4 }, { -10472, 10, -4 }, { 6729, 10, -4 }, { 4148, 10, -3 }, { 28517, 10, -4 }, { 25871, 10, -4 }, { -4738, 10, -3 }, { 23263, 10, -4 }, { 8174, 10, -4 }, { 2612, 10, -4 }, { 26608, 10, -4 }, { 11396, 10, -4 }, { 9784, 10, -4 }, { 22378, 10, -4 }, { 29238, 10, -4 }, { 35812, 10, -4 }, { 8008, 10, -4 }, { -4672, 10, -4 }, { -15086, 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 "0097BFDE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 123222, 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 { 45729, 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 { "11427363 43 17168407333742501322", "12717326 25 16814571083965085762", "14114207 22 17402303354380586384", "14251757 17 13767918044564793034", "19026451 147 17195757874773487031", "19777482 4 17022620853764471684", "20600515 1 18262786497127858990", "21315764 21 16588874632198453839", "23419403 2 17758918848205868524", "27425 322 16484458157879374521", "328310 18 13756918573727824122", "35225 105 17608341602860850720", "469060 322 17200195366263795110" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 737, 10, -2 }, { 479, 10, -2 }, { 434, 10, -2 }, { 1178, 10, -2 }, { 8, 10, -1 }, { 248, 10, -2 }, { 24, 10, -1 }, { -862, 10, -2 }, { -689, 10, -2 }, { 91, 10, -2 }, { 293, 10, -2 }, { -141, 10, -2 }, { -156, 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 { 853315, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 14, 67, 33, 48, 72, 81, 5, 65, 7, 93, 70, 6, 36, 30, 39, 73, 28, 94, 84, 78, 22, 52, 60, 82, 85, 63, 41, 18, 97, 13, 24, 56, 95, 77, 76, 12, 91, 19, 8, 17, 50, 68, 1, 57, 47, 31, 46, 74, 40, 55, 71, 79, 27, 96, 35, 59, 54, 4, 75, 62, 90, 9, 69, 53, 43, 42, 83, 21, 80, 20, 37, 89, 66, 38, 51, 10, 86, 88, 23, 34, 32, 87, 15, 61, 45, 64, 16, 3, 29, 49, 25, 11, 58, 44, 26, 92 } } } } }, 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 -0.68", "10 0.14", "11 -0.29", "13 -0.29", "14 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.65", "20 -0.29", "21 -0.29", "22 0.06", "23 0.66", "3 -0.57", "37 0.15", "40 0.15", "41 0.15", "45 0.4", "46 0.15", "5 0.42", "53 0.15", "54 0.15", "57 0.5", "9 0.14" } }, { 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 { 15, 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 { "9", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 18 19 21 22 hydrophobe", "4 4 6 10 14 hydrophobe", "5 7 8 9 12 13 hydrophobe" } } }, count { heavy-atom 23, 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 } } }