PC-Compound ::= { id { id cid 4133692 }, 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 }, element { s, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 15, 5, 7, 11, 6, 10, 15, 15, 23, 49, 6, 9, 34, 35, 8, 36, 37, 12, 14, 13, 40, 16, 38, 39, 13, 41, 17, 20, 42, 19, 43, 21, 22, 18, 44, 19, 24, 45, 46, 47, 48, 26, 50, 27, 51, 25, 28, 52, 53, 54, 30, 31, 29, 55, 29, 56, 32, 57, 58, 33, 59, 60, 61, 62, 33, 63, 64 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -31142, 10, -4 }, { 1936, 10, -3 }, { -14601, 10, -4 }, { -19786, 10, -4 }, { 8752, 10, -4 }, { -56, 10, -3 }, { 23235, 10, -4 }, { 32709, 10, -4 }, { 8407, 10, -4 }, { -19883, 10, -4 }, { 26038, 10, -4 }, { 30934, 10, -4 }, { 19436, 10, -4 }, { 43239, 10, -4 }, { -21481, 10, -4 }, { -27852, 10, -4 }, { 39833, 10, -4 }, { 50435, 10, -4 }, { 52138, 10, -4 }, { 19645, 10, -4 }, { -41517, 10, -4 }, { -21486, 10, -4 }, { -18791, 10, -4 }, { 59953, 10, -4 }, { -13115, 10, -4 }, { -48922, 10, -4 }, { -28893, 10, -4 }, { -2361, 10, -3 }, { -4261, 10, -3 }, { -12229, 10, -4 }, { -7886, 10, -4 }, { -22722, 10, -4 }, { -17032, 10, -4 }, { 1904, 10, -4 }, { 578, 10, -4 }, { 14191, 10, -4 }, { 28417, 10, -4 }, { -26169, 10, -4 }, { -11649, 10, -4 }, { 1245, 10, -4 }, { 34804, 10, -4 }, { 22262, 10, -4 }, { 45183, 10, -4 }, { 3855, 10, -3 }, { 60411, 10, -4 }, { 19416, 10, -4 }, { 20688, 10, -4 }, { 10081, 10, -4 }, { -20498, 10, -4 }, { -46578, 10, -4 }, { -10818, 10, -4 }, { 54877, 10, -4 }, { 64345, 10, -4 }, { 68032, 10, -4 }, { -59603, 10, -4 }, { -23978, 10, -4 }, { -28481, 10, -4 }, { -48375, 10, -4 }, { -7838, 10, -4 }, { -651, 10, -4 }, { -16102, 10, -4 }, { -272, 10, -3 }, { -26554, 10, -4 }, { -16364, 10, -4 } }, y { { 10723, 10, -4 }, { 21318, 10, -4 }, { 928, 10, -3 }, { -10824, 10, -4 }, { 15492, 10, -4 }, { 6356, 10, -4 }, { 19796, 10, -4 }, { 8246, 10, -4 }, { 19338, 10, -4 }, { 21159, 10, -4 }, { 29055, 10, -4 }, { -775, 10, -4 }, { 28012, 10, -4 }, { 6801, 10, -4 }, { 2781, 10, -4 }, { 17641, 10, -4 }, { -11412, 10, -4 }, { -12942, 10, -4 }, { -3836, 10, -4 }, { 654, 10, -4 }, { 15357, 10, -4 }, { 16697, 10, -4 }, { -21044, 10, -4 }, { -24312, 10, -4 }, { -33247, 10, -4 }, { 12087, 10, -4 }, { 13425, 10, -4 }, { -18481, 10, -4 }, { 1112, 10, -3 }, { -43177, 10, -4 }, { -36116, 10, -4 }, { -28412, 10, -4 }, { -40758, 10, -4 }, { -38, 10, -2 }, { 6478, 10, -4 }, { 19467, 10, -4 }, { 29006, 10, -4 }, { 27048, 10, -4 }, { 27884, 10, -4 }, { 16324, 10, -4 }, { 3477, 10, -3 }, { 32968, 10, -4 }, { 13773, 10, -4 }, { -18538, 10, -4 }, { -4875, 10, -4 }, { 10694, 10, -4 }, { -6316, 10, -4 }, { -1555, 10, -4 }, { -1415, 10, -3 }, { 16096, 10, -4 }, { 185, 10, -2 }, { -33166, 10, -4 }, { -2719, 10, -3 }, { -21517, 10, -4 }, { 10293, 10, -4 }, { 12674, 10, -4 }, { -9214, 10, -4 }, { 8571, 10, -4 }, { -5286, 10, -3 }, { -28482, 10, -4 }, { -36449, 10, -4 }, { -45768, 10, -4 }, { -26563, 10, -4 }, { -48497, 10, -4 } }, z { { -31142, 10, -4 }, { -7837, 10, -4 }, { -9487, 10, -4 }, { -21406, 10, -4 }, { -1399, 10, -3 }, { -6557, 10, -4 }, { 6015, 10, -4 }, { 7831, 10, -4 }, { -27053, 10, -4 }, { -2795, 10, -4 }, { -16968, 10, -4 }, { 18246, 10, -4 }, { -29012, 10, -4 }, { -1117, 10, -4 }, { -19755, 10, -4 }, { 9433, 10, -4 }, { 19739, 10, -4 }, { 10804, 10, -4 }, { 376, 10, -4 }, { 27921, 10, -4 }, { 8311, 10, -4 }, { 21754, 10, -4 }, { -11635, 10, -4 }, { 12398, 10, -4 }, { -1489, 10, -3 }, { 19671, 10, -4 }, { 33113, 10, -4 }, { 1097, 10, -4 }, { 3207, 10, -3 }, { -5134, 10, -4 }, { -28592, 10, -4 }, { 10852, 10, -4 }, { 7737, 10, -4 }, { -9815, 10, -4 }, { 4261, 10, -4 }, { 12101, 10, -4 }, { 9004, 10, -4 }, { -9547, 10, -4 }, { -71, 10, -4 }, { -34553, 10, -4 }, { -14213, 10, -4 }, { -38193, 10, -4 }, { -9171, 10, -4 }, { 27853, 10, -4 }, { -6596, 10, -4 }, { 32283, 10, -4 }, { 36316, 10, -4 }, { 23109, 10, -4 }, { -30989, 10, -4 }, { -1268, 10, -4 }, { 22712, 10, -4 }, { 16375, 10, -4 }, { 2786, 10, -4 }, { 19234, 10, -4 }, { 18861, 10, -4 }, { 42769, 10, -4 }, { 373, 10, -3 }, { 40914, 10, -4 }, { -7391, 10, -4 }, { -31649, 10, -4 }, { -35821, 10, -4 }, { -2903, 10, -3 }, { 20845, 10, -4 }, { 15328, 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 "003F133C00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1110547, 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 { 35522, 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 { "10010297 198 17025744699638278973", "10764073 3 17169280234981324741", "10928967 22 17968086500612202658", "11070050 100 17341297776721079081", "11421498 54 17618233144613924810", "12156800 1 17914923004342699395", "12160290 23 17987530371601192533", "12633257 1 18130497549162605304", "12788726 201 17839481208045851079", "14020679 6 17346313765667306706", "14468879 13 15697997440031831001", "14675020 138 18054820337608791113", "15448158 6 16226338023001182393", "17974551 9 17560786724527350290", "20554085 129 17702963417948606897", "345986 75 17836939167222254139", "35225 105 17915478274820469659", "469060 322 17822559560727645771", "9981440 41 15123499268649663620" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66803, 10, -2 }, { 965, 10, -2 }, { 48, 10, -1 }, { 385, 10, -2 }, { 1017, 10, -2 }, { 553, 10, -2 }, { 8, 10, -2 }, { 18, 10, -2 }, { -683, 10, -2 }, { -153, 10, -2 }, { 243, 10, -2 }, { -285, 10, -2 }, { -14, 10, -1 }, { -36, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1430999, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3741, 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 { 5, 107, 62, 19, 42, 100, 119, 64, 108, 90, 53, 60, 103, 132, 18, 55, 58, 128, 46, 10, 82, 51, 59, 57, 135, 72, 11, 106, 70, 31, 92, 124, 69, 117, 47, 71, 118, 12, 105, 9, 127, 35, 81, 85, 125, 126, 75, 73, 112, 110, 95, 67, 68, 50, 20, 134, 120, 24, 121, 116, 4, 86, 56, 65, 49, 13, 130, 133, 84, 129, 123, 88, 7, 15, 25, 83, 66, 34, 102, 33, 54, 48, 2, 101, 114, 8, 113, 27, 44, 16, 104, 28, 80, 94, 131, 43, 36, 89, 111, 40, 74, 122, 61, 98, 22, 77, 63, 1, 91, 45, 115, 93, 26, 29, 87, 76, 14, 37, 21, 39, 32, 41, 97, 99, 6, 109, 38, 79, 30, 23, 96, 3, 78, 17, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "49", "1 -0.38", "10 0.44", "11 -0.3", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.5", "16 -0.14", "17 -0.15", "18 -0.14", "19 -0.15", "2 0.05", "20 0.14", "21 -0.15", "22 -0.15", "23 0.12", "24 0.14", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.66", "30 -0.15", "31 0.14", "32 -0.15", "33 -0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.37", "5 -0.33", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.48", "63 0.15", "64 0.15", "7 0.4", "8 -0.14", "9 -0.15" } }, { 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 { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 2 cation", "1 4 donor", "5 2 5 9 11 13 rings", "6 16 21 22 26 27 29 rings", "6 23 25 28 30 32 33 rings", "6 8 12 14 17 18 19 rings" } } }, count { heavy-atom 33, 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 2 } }