PC-Compounds ::= { { id { id cid 1299864 }, 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 }, element { s, s, o, o, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 17, 19, 8, 13, 18, 20, 18, 17, 19, 41, 19, 21, 44, 9, 10, 29, 11, 30, 31, 15, 16, 32, 12, 14, 13, 33, 34, 17, 18, 35, 36, 37, 38, 39, 40, 23, 42, 43, 22, 45, 46, 24, 25, 47, 48, 49, 26, 50, 27, 51, 28, 52, 28, 53, 54 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 29, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -4129, 10, -4 }, { -28682, 10, -4 }, { 27318, 10, -4 }, { 15025, 10, -4 }, { 34204, 10, -4 }, { -6807, 10, -4 }, { -26942, 10, -4 }, { 34055, 10, -4 }, { 34, 10, -1 }, { 48275, 10, -4 }, { 20224, 10, -4 }, { 10787, 10, -4 }, { 13123, 10, -4 }, { 15054, 10, -4 }, { 56141, 10, -4 }, { 4825, 10, -3 }, { 1899, 10, -4 }, { 2237, 10, -3 }, { -2067, 10, -3 }, { 21696, 10, -4 }, { -41152, 10, -4 }, { -4454, 10, -3 }, { 12063, 10, -4 }, { -44417, 10, -4 }, { -47805, 10, -4 }, { -47563, 10, -4 }, { -5095, 10, -3 }, { -50828, 10, -4 }, { 28724, 10, -4 }, { 37373, 10, -4 }, { 40717, 10, -4 }, { 53368, 10, -4 }, { 8484, 10, -4 }, { 9195, 10, -4 }, { 65963, 10, -4 }, { 57976, 10, -4 }, { 50895, 10, -4 }, { 58491, 10, -4 }, { 43345, 10, -4 }, { 43067, 10, -4 }, { -239, 10, -3 }, { 25046, 10, -4 }, { 30363, 10, -4 }, { -21034, 10, -4 }, { -46678, 10, -4 }, { -44143, 10, -4 }, { 325, 10, -3 }, { 8473, 10, -4 }, { 16841, 10, -4 }, { -41867, 10, -4 }, { -4791, 10, -3 }, { -47462, 10, -4 }, { -53484, 10, -4 }, { -53272, 10, -4 } }, y { { 3497, 10, -4 }, { -37316, 10, -4 }, { 28092, 10, -4 }, { -34145, 10, -4 }, { -22115, 10, -4 }, { -22265, 10, -4 }, { -10713, 10, -4 }, { 22378, 10, -4 }, { 7005, 10, -4 }, { 27793, 10, -4 }, { 2234, 10, -4 }, { 11003, 10, -4 }, { 25593, 10, -4 }, { -10991, 10, -4 }, { 21846, 10, -4 }, { 4306, 10, -3 }, { -11718, 10, -4 }, { -22483, 10, -4 }, { -22647, 10, -4 }, { -45968, 10, -4 }, { -878, 10, -3 }, { 5643, 10, -4 }, { -57628, 10, -4 }, { 10744, 10, -4 }, { 13945, 10, -4 }, { 24145, 10, -4 }, { 27346, 10, -4 }, { 32445, 10, -4 }, { 25502, 10, -4 }, { 256, 10, -3 }, { 3751, 10, -4 }, { 25131, 10, -4 }, { 31491, 10, -4 }, { 28995, 10, -4 }, { 26627, 10, -4 }, { 11145, 10, -4 }, { 23287, 10, -4 }, { 46937, 10, -4 }, { 47546, 10, -4 }, { 46543, 10, -4 }, { -31421, 10, -4 }, { -44493, 10, -4 }, { -4795, 10, -3 }, { -265, 10, -3 }, { -12558, 10, -4 }, { -14908, 10, -4 }, { -55692, 10, -4 }, { -59085, 10, -4 }, { -6685, 10, -3 }, { 4382, 10, -4 }, { 10095, 10, -4 }, { 28118, 10, -4 }, { 33812, 10, -4 }, { 4288, 10, -3 } }, z { { -11349, 10, -4 }, { -7235, 10, -4 }, { -10197, 10, -4 }, { 2625, 10, -4 }, { 6238, 10, -4 }, { -6832, 10, -4 }, { -2085, 10, -4 }, { 1187, 10, -4 }, { 4, 10, -4 }, { 1435, 10, -4 }, { -3249, 10, -4 }, { -8181, 10, -4 }, { -10202, 10, -4 }, { -2156, 10, -4 }, { 13119, 10, -4 }, { 2257, 10, -4 }, { -623, 10, -3 }, { 2551, 10, -4 }, { -4986, 10, -4 }, { 7189, 10, -4 }, { 204, 10, -4 }, { 2634, 10, -4 }, { 6536, 10, -4 }, { 15617, 10, -4 }, { -809, 10, -3 }, { 17876, 10, -4 }, { -583, 10, -3 }, { 7153, 10, -4 }, { 10283, 10, -4 }, { 9415, 10, -4 }, { -8037, 10, -4 }, { -7921, 10, -4 }, { -2222, 10, -4 }, { -19831, 10, -4 }, { 13978, 10, -4 }, { 11759, 10, -4 }, { 22626, 10, -4 }, { 257, 10, -3 }, { -6442, 10, -4 }, { 11257, 10, -4 }, { -7115, 10, -4 }, { 17515, 10, -4 }, { 79, 10, -3 }, { -41, 10, -3 }, { -8479, 10, -4 }, { 8792, 10, -4 }, { 1274, 10, -3 }, { -3706, 10, -4 }, { 9956, 10, -4 }, { 2405, 10, -3 }, { -18252, 10, -4 }, { 27983, 10, -4 }, { -14179, 10, -4 }, { 8911, 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 "0013D59800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746354, 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 { 4577, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12107183 9 18337942429533965890", "12166972 35 18053939555579940259", "12390115 104 18267028447642820092", "12422481 6 18115008741652204752", "13140716 1 18409440393470332702", "14466204 15 18339357599367170240", "14739800 52 18059281162749713464", "14790565 3 18264489662541174060", "15081414 286 18051979108461423167", "15420108 30 18338221756805904266", "15475509 8 17699024889598202822", "15664445 248 18127139584970258182", "17913733 40 18337942433439367740", "20642791 268 18198047106481841770", "20739085 24 18187083953714137020", "21033650 10 17838644466822976188", "21304253 13 18123748652212514282", "21796203 349 17475274238780034283", "235170 7 12966266217382436785", "283562 15 18123183773871635247", "3459 39 18201427129806044552", "376196 1 18059298772473965588", "469060 322 17832728016487089611", "5104073 3 18334862684553374297", "6371009 1 18121490521437667589", "7808743 9 18271246135549824609", "79837 15 18047193235082979050", "9981440 41 18263928902836172019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55636, 10, -2 }, { 121, 10, -1 }, { 72, 10, -1 }, { 12, 10, -1 }, { 459, 10, -2 }, { 8, 10, 0 }, { 25, 10, -2 }, { -1572, 10, -2 }, { 367, 10, -2 }, { -415, 10, -2 }, { 151, 10, -2 }, { 68, 10, -2 }, { -5, 10, -1 }, { -168, 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 { 1147236, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3219, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 31, 43, 65, 55, 70, 47, 37, 27, 13, 72, 71, 49, 61, 73, 50, 75, 68, 12, 64, 30, 29, 58, 62, 57, 36, 69, 66, 15, 34, 22, 54, 11, 51, 23, 67, 63, 38, 25, 44, 60, 32, 76, 42, 59, 20, 26, 33, 28, 48, 46, 5, 41, 17, 40, 10, 56, 7, 16, 35, 24, 53, 9, 6, 18, 8, 4, 3, 45, 2, 52, 39, 21, 19, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "11 -0.18", "12 -0.14", "13 0.46", "14 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.28", "21 0.44", "22 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.56", "4 -0.43", "41 0.37", "44 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.49", "7 -0.73", "8 0.28", "9 0.18" } }, { 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 { 98, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 10 15 16 hydrophobe", "5 1 11 12 14 17 rings", "6 22 24 25 26 27 28 rings", "6 3 8 9 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }