PC-Compounds ::= { { id { id cid 49778540 }, 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 }, element { s, s, f, f, f, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 6, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 18, 19, 7, 8, 13, 23, 32, 32, 32, 29, 32, 11, 17, 19, 15, 18, 37, 18, 19, 24, 47, 48, 15, 16, 33, 34, 35, 36, 21, 22, 20, 24, 27, 28, 25, 38, 26, 39, 25, 26, 40, 41, 42, 29, 43, 30, 44, 31, 31, 45, 46 }, order { single, single, double, 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, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -40364, 10, -4 }, { -1889, 10, -4 }, { 33093, 10, -4 }, { 39223, 10, -4 }, { 52511, 10, -4 }, { 33264, 10, -4 }, { -12658, 10, -4 }, { 11505, 10, -4 }, { -16502, 10, -4 }, { -30342, 10, -4 }, { -15096, 10, -4 }, { -28654, 10, -4 }, { -976, 10, -4 }, { -19038, 10, -4 }, { -20728, 10, -4 }, { -14752, 10, -4 }, { -7632, 10, -4 }, { -26965, 10, -4 }, { -28662, 10, -4 }, { 6444, 10, -4 }, { -24359, 10, -4 }, { -1189, 10, -4 }, { -6842, 10, -4 }, { -1538, 10, -3 }, { -20405, 10, -4 }, { 2764, 10, -4 }, { 13116, 10, -4 }, { 13412, 10, -4 }, { 26755, 10, -4 }, { 27051, 10, -4 }, { 33723, 10, -4 }, { 39573, 10, -4 }, { -28466, 10, -4 }, { -11723, 10, -4 }, { -24206, 10, -4 }, { -11091, 10, -4 }, { -40034, 10, -4 }, { -34961, 10, -4 }, { 6388, 10, -4 }, { -12147, 10, -4 }, { -28057, 10, -4 }, { 13369, 10, -4 }, { 8153, 10, -4 }, { 8436, 10, -4 }, { 32475, 10, -4 }, { 44359, 10, -4 }, { -8155, 10, -4 }, { 8356, 10, -4 } }, y { { -6168, 10, -4 }, { 25508, 10, -4 }, { -10999, 10, -4 }, { -29985, 10, -4 }, { -127, 10, -2 }, { -13185, 10, -4 }, { 34169, 10, -4 }, { 271, 10, -2 }, { 1821, 10, -4 }, { -27349, 10, -4 }, { -9935, 10, -4 }, { 1718, 10, -3 }, { 26394, 10, -4 }, { -31956, 10, -4 }, { -35807, 10, -4 }, { -17611, 10, -4 }, { 11578, 10, -4 }, { -15412, 10, -4 }, { 568, 10, -3 }, { 11258, 10, -4 }, { -7584, 10, -4 }, { -14377, 10, -4 }, { 8912, 10, -4 }, { 20984, 10, -4 }, { 5678, 10, -4 }, { -1116, 10, -4 }, { -959, 10, -4 }, { 23173, 10, -4 }, { -1263, 10, -4 }, { 2287, 10, -3 }, { 10652, 10, -4 }, { -16552, 10, -4 }, { -3361, 10, -3 }, { -38639, 10, -4 }, { -46186, 10, -4 }, { -35498, 10, -4 }, { -30381, 10, -4 }, { -9962, 10, -4 }, { -22097, 10, -4 }, { 30334, 10, -4 }, { 13313, 10, -4 }, { 1187, 10, -4 }, { -10431, 10, -4 }, { 32823, 10, -4 }, { 32146, 10, -4 }, { 10565, 10, -4 }, { 31887, 10, -4 }, { 27043, 10, -4 } }, z { { 17643, 10, -4 }, { -24429, 10, -4 }, { -9969, 10, -4 }, { -1051, 10, -4 }, { 447, 10, -4 }, { 12797, 10, -4 }, { -19843, 10, -4 }, { -18941, 10, -4 }, { 17068, 10, -4 }, { 4335, 10, -4 }, { 10518, 10, -4 }, { 27714, 10, -4 }, { -41468, 10, -4 }, { -16799, 10, -4 }, { -211, 10, -3 }, { -18705, 10, -4 }, { 20472, 10, -4 }, { 10004, 10, -4 }, { 21587, 10, -4 }, { 1745, 10, -3 }, { -20024, 10, -4 }, { -19146, 10, -4 }, { -22218, 10, -4 }, { 27051, 10, -4 }, { -21778, 10, -4 }, { -20902, 10, -4 }, { 16561, 10, -4 }, { 15432, 10, -4 }, { 13653, 10, -4 }, { 12526, 10, -4 }, { 11634, 10, -4 }, { 491, 10, -4 }, { -22181, 10, -4 }, { -21515, 10, -4 }, { -1564, 10, -4 }, { 3123, 10, -4 }, { 4409, 10, -4 }, { -19791, 10, -4 }, { -18108, 10, -4 }, { 31413, 10, -4 }, { -22847, 10, -4 }, { -21286, 10, -4 }, { 18445, 10, -4 }, { 15995, 10, -4 }, { 10944, 10, -4 }, { 9424, 10, -4 }, { -46348, 10, -4 }, { -45714, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F78F6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 602159, 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 { 56126, 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 { "10032420 55 16114348129721753094", "11421498 54 17330298558465155575", "11578080 2 18259981591383453792", "12156800 1 15583487470222531245", "12553582 1 17271152447524860371", "12788726 201 15213294197541763183", "13165054 49 17546407148730821032", "13642711 20 15382192003708211145", "14251757 17 17552308325608828660", "15403338 16 16982914409568301919", "15721738 202 16958733997037311867", "20691752 17 16768482133092100903", "23419403 2 16824764561021911157", "238 59 12952140082340528261", "3493558 16 15265641842966467093", "35225 105 18194955253956345795", "484985 159 17701801220951502662", "6786 2 16887226760050072817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60191, 10, -2 }, { 629, 10, -2 }, { 406, 10, -2 }, { 381, 10, -2 }, { 464, 10, -2 }, { 102, 10, -2 }, { -562, 10, -2 }, { -113, 10, -2 }, { 531, 10, -2 }, { -156, 10, -2 }, { 127, 10, -2 }, { -1, 10, -1 }, { -174, 10, -2 }, { -113, 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 { 1295944, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3365, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 88, 8, 208, 43, 166, 128, 126, 204, 100, 172, 202, 27, 175, 196, 48, 186, 74, 207, 83, 104, 146, 135, 33, 96, 114, 99, 183, 178, 108, 192, 73, 162, 65, 106, 190, 63, 158, 206, 47, 195, 56, 101, 86, 118, 177, 189, 81, 147, 79, 173, 78, 28, 188, 39, 169, 94, 19, 75, 181, 98, 14, 61, 53, 193, 151, 45, 21, 168, 80, 150, 176, 52, 130, 109, 3, 140, 64, 119, 157, 149, 120, 194, 87, 145, 67, 84, 41, 125, 92, 159, 155, 10, 171, 179, 185, 117, 18, 129, 2, 184, 197, 71, 91, 4, 97, 59, 60, 93, 68, 201, 141, 85, 187, 142, 26, 70, 40, 103, 167, 153, 15, 5, 164, 72, 23, 57, 210, 198, 174, 51, 123, 152, 49, 180, 24, 200, 107, 110, 69, 54, 13, 62, 90, 209, 12, 44, 170, 191, 137, 25, 136, 95, 138, 199, 9, 160, 121, 34, 7, 124, 82, 182, 29, 148, 143, 127, 116, 6, 77, 205, 139, 154, 122, 113, 132, 31, 144, 16, 55, 20, 32, 76, 156, 112, 111, 66, 165, 58, 134, 133, 163, 115, 89, 22, 203, 17, 161, 42, 131, 105, 46, 50, 11, 30, 38, 37, 102, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.2", "10 -0.82", "11 -0.65", "12 -0.57", "13 -0.98", "14 0.14", "15 0.37", "16 -0.14", "17 -0.2", "18 0.64", "19 0.24", "2 1.45", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.01", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.3", "37 0.4", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.42", "48 0.42", "5 -0.34", "6 -0.36", "7 -0.65", "8 -0.65", "9 0.51" } }, { 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 { 8, 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 { "11", "1 10 donor", "1 13 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 10 11 18 cation", "3 9 12 19 cation", "5 1 9 11 18 19 rings", "5 9 12 17 19 24 rings", "6 16 21 22 23 25 26 rings", "6 20 27 28 29 30 31 rings" } } }, count { heavy-atom 32, 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 } } }