PC-Compounds ::= { { id { id cid 50463 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, o, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 14, 17, 15, 18, 21, 28, 23, 29, 9, 10, 7, 8, 12, 9, 13, 10, 32, 33, 11, 34, 35, 16, 36, 37, 14, 38, 15, 39, 15, 19, 20, 24, 25, 40, 26, 27, 41, 21, 42, 22, 43, 23, 23, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 30, 57, 58, 31, 59, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 40943, 10, -4 }, { 28609, 10, -4 }, { -3043, 10, -3 }, { -5329, 10, -3 }, { -247, 10, -3 }, { 1671, 10, -3 }, { 10389, 10, -4 }, { 11901, 10, -4 }, { -657, 10, -4 }, { 732, 10, -3 }, { -1038, 10, -3 }, { 26907, 10, -4 }, { 14377, 10, -4 }, { 30907, 10, -4 }, { 24678, 10, -4 }, { -21727, 10, -4 }, { 5364, 10, -3 }, { 18763, 10, -4 }, { -20836, 10, -4 }, { -33198, 10, -4 }, { -31417, 10, -4 }, { -43778, 10, -4 }, { -42888, 10, -4 }, { 57375, 10, -4 }, { 6396, 10, -3 }, { 23216, 10, -4 }, { 16709, 10, -4 }, { -1736, 10, -3 }, { -57005, 10, -4 }, { -18407, 10, -4 }, { -62561, 10, -4 }, { 3607, 10, -4 }, { 19865, 10, -4 }, { 15846, 10, -4 }, { 2738, 10, -4 }, { -14274, 10, -4 }, { -5671, 10, -4 }, { 31596, 10, -4 }, { 9914, 10, -4 }, { 53397, 10, -4 }, { 9168, 10, -4 }, { -12013, 10, -4 }, { -34026, 10, -4 }, { -52682, 10, -4 }, { 49891, 10, -4 }, { 6711, 10, -3 }, { 57755, 10, -4 }, { 61072, 10, -4 }, { 73871, 10, -4 }, { 64613, 10, -4 }, { 24569, 10, -4 }, { 15889, 10, -4 }, { 32885, 10, -4 }, { 13448, 10, -4 }, { 9216, 10, -4 }, { 26088, 10, -4 }, { -13011, 10, -4 }, { -1082, 10, -3 }, { -48374, 10, -4 }, { -64637, 10, -4 }, { -8551, 10, -4 }, { -24862, 10, -4 }, { -22917, 10, -4 }, { -71195, 10, -4 }, { -55069, 10, -4 }, { -65627, 10, -4 } }, y { { 7255, 10, -4 }, { 15331, 10, -4 }, { 21474, 10, -4 }, { 7017, 10, -4 }, { -36297, 10, -4 }, { -19745, 10, -4 }, { -15521, 10, -4 }, { -32297, 10, -4 }, { -24044, 10, -4 }, { -42192, 10, -4 }, { -18172, 10, -4 }, { -11953, 10, -4 }, { -374, 10, -3 }, { -182, 10, -4 }, { 3891, 10, -4 }, { -11469, 10, -4 }, { 926, 10, -4 }, { 25507, 10, -4 }, { 2033, 10, -4 }, { -18723, 10, -4 }, { 8283, 10, -4 }, { -12474, 10, -4 }, { 1028, 10, -4 }, { 517, 10, -4 }, { 8458, 10, -4 }, { 38046, 10, -4 }, { 28088, 10, -4 }, { 26536, 10, -4 }, { 166, 10, -3 }, { 37965, 10, -4 }, { 12795, 10, -4 }, { -29768, 10, -4 }, { -36842, 10, -4 }, { -45942, 10, -4 }, { -50853, 10, -4 }, { -26369, 10, -4 }, { -11442, 10, -4 }, { -15106, 10, -4 }, { -462, 10, -4 }, { -9394, 10, -4 }, { 22439, 10, -4 }, { 7581, 10, -4 }, { -29247, 10, -4 }, { -18233, 10, -4 }, { -4986, 10, -4 }, { -4251, 10, -4 }, { 1063, 10, -3 }, { 8549, 10, -4 }, { 3903, 10, -4 }, { 18926, 10, -4 }, { 35929, 10, -4 }, { 46104, 10, -4 }, { 41566, 10, -4 }, { 18997, 10, -4 }, { 35886, 10, -4 }, { 31178, 10, -4 }, { 30193, 10, -4 }, { 18929, 10, -4 }, { -2844, 10, -4 }, { -6053, 10, -4 }, { 42191, 10, -4 }, { 45885, 10, -4 }, { 34557, 10, -4 }, { 17479, 10, -4 }, { 20652, 10, -4 }, { 9007, 10, -4 } }, z { { 11091, 10, -4 }, { -12433, 10, -4 }, { -4, 10, -3 }, { 6368, 10, -4 }, { -6735, 10, -4 }, { 644, 10, -3 }, { -5323, 10, -4 }, { 13093, 10, -4 }, { -10416, 10, -4 }, { 2461, 10, -4 }, { -2036, 10, -3 }, { 11974, 10, -4 }, { -11668, 10, -4 }, { 5647, 10, -4 }, { -6153, 10, -4 }, { -13278, 10, -4 }, { 12543, 10, -4 }, { -14112, 10, -4 }, { -9892, 10, -4 }, { -10062, 10, -4 }, { -3292, 10, -4 }, { -346, 10, -3 }, { -76, 10, -4 }, { 27283, 10, -4 }, { 4288, 10, -4 }, { -6743, 10, -4 }, { -28961, 10, -4 }, { 2608, 10, -4 }, { 19053, 10, -4 }, { 1248, 10, -3 }, { 27672, 10, -4 }, { 19807, 10, -4 }, { 1909, 10, -3 }, { -334, 10, -3 }, { 7359, 10, -4 }, { -26562, 10, -4 }, { -27553, 10, -4 }, { 21254, 10, -4 }, { -20968, 10, -4 }, { 8784, 10, -4 }, { -9794, 10, -4 }, { -12898, 10, -4 }, { -12643, 10, -4 }, { -1089, 10, -4 }, { 33071, 10, -4 }, { 28785, 10, -4 }, { 31482, 10, -4 }, { -6278, 10, -4 }, { 5159, 10, -4 }, { 7455, 10, -4 }, { 392, 10, -3 }, { -7792, 10, -4 }, { -10502, 10, -4 }, { -3411, 10, -3 }, { -30632, 10, -4 }, { -33708, 10, -4 }, { -6752, 10, -4 }, { 7052, 10, -4 }, { 24114, 10, -4 }, { 17551, 10, -4 }, { 14627, 10, -4 }, { 8542, 10, -4 }, { 21859, 10, -4 }, { 22833, 10, -4 }, { 29109, 10, -4 }, { 37463, 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 "0000C51F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1074617, 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 { 50782, 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 { "10190108 129 18192163602892817418", "1100329 8 18192422185619428470", "12422481 6 18049978045081516818", "12633257 1 17821447988710233419", "13140716 1 18264767847050176877", "13583140 156 17822290129334630695", "13627175 23 18188775079432158509", "13782708 43 14057545827434431096", "13965767 371 17907296550984456480", "14341114 328 18336273430907159063", "14950920 106 17749394823152411283", "14955137 171 18186517709705571638", "15475509 8 18411146840380872790", "17818456 19 18267295624973452414", "20739085 24 18115860807603365286", "20764821 26 16319208659098627877", "21756936 100 18200859777701054806", "23559900 14 18055937419689435447", "3493558 16 17982149426288580872", "35225 105 16743449564224992725", "392239 28 18271511074702083344", "469060 322 18342181111188827427" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60951, 10, -2 }, { 1196, 10, -2 }, { 468, 10, -2 }, { 231, 10, -2 }, { 214, 10, -2 }, { 2, 10, -2 }, { 45, 10, -2 }, { -476, 10, -2 }, { 1007, 10, -2 }, { -55, 10, -2 }, { -79, 10, -2 }, { 6, 10, -2 }, { -9, 10, -1 }, { -291, 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 { 1275532, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3474, 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 { 2, 34, 16, 32, 1, 33, 29, 11, 38, 17, 5, 22, 28, 8, 18, 21, 36, 31, 25, 6, 37, 30, 40, 35, 20, 9, 39, 3, 23, 7, 13, 27, 15, 14, 26, 4, 10, 24, 19, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.25", "11 0.2", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 -0.14", "17 0.28", "18 0.28", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "28 0.28", "29 0.28", "3 -0.36", "38 0.15", "39 0.15", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "5 -0.7", "6 -0.14", "7 0.09", "8 0.14", "9 0.3" } }, { 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 { 104, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 17 24 25 hydrophobe", "3 18 26 27 hydrophobe", "6 16 19 20 21 22 23 rings", "6 5 6 7 8 9 10 rings", "6 6 7 12 13 14 15 rings" } } }, count { heavy-atom 31, 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 } } }