PC-Compounds ::= { { id { id cid 645932 }, 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 }, element { s, o, o, o, o, o, o, 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, 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, 1, 1, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34 }, aid2 { 4, 5, 9, 18, 14, 17, 32, 16, 29, 34, 11, 12, 14, 15, 41, 16, 21, 43, 13, 35, 36, 16, 37, 38, 17, 19, 15, 39, 40, 20, 22, 23, 24, 42, 25, 44, 29, 45, 46, 27, 47, 28, 48, 25, 49, 50, 27, 28, 30, 51, 52, 31, 53, 54, 55, 33, 56, 57, 58, 59, 34, 60, 61 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -10442, 10, -4 }, { 21032, 10, -4 }, { 47579, 10, -4 }, { -3886, 10, -4 }, { -13853, 10, -4 }, { 4841, 10, -4 }, { -4282, 10, -3 }, { 19553, 10, -4 }, { -147, 10, -3 }, { -8748, 10, -4 }, { 32002, 10, -4 }, { 12234, 10, -4 }, { 43826, 10, -4 }, { 14979, 10, -4 }, { 1912, 10, -4 }, { 2554, 10, -4 }, { 51072, 10, -4 }, { -25415, 10, -4 }, { 4754, 10, -3 }, { 62031, 10, -4 }, { -19412, 10, -4 }, { -26626, 10, -4 }, { -36027, 10, -4 }, { 585, 10, -2 }, { 65746, 10, -4 }, { -49058, 10, -4 }, { -38446, 10, -4 }, { -47847, 10, -4 }, { -30254, 10, -4 }, { -61694, 10, -4 }, { -30274, 10, -4 }, { 55537, 10, -4 }, { -43715, 10, -4 }, { -50952, 10, -4 }, { 33421, 10, -4 }, { 31141, 10, -4 }, { 19121, 10, -4 }, { 6997, 10, -4 }, { -606, 10, -3 }, { 3098, 10, -4 }, { -2283, 10, -4 }, { 42084, 10, -4 }, { -9759, 10, -4 }, { 68125, 10, -4 }, { -15354, 10, -4 }, { -23463, 10, -4 }, { -18477, 10, -4 }, { -35276, 10, -4 }, { 61408, 10, -4 }, { 74282, 10, -4 }, { -39275, 10, -4 }, { -56036, 10, -4 }, { -67229, 10, -4 }, { -59598, 10, -4 }, { -68108, 10, -4 }, { -2173, 10, -3 }, { 51338, 10, -4 }, { 54923, 10, -4 }, { 65871, 10, -4 }, { -47636, 10, -4 }, { -61409, 10, -4 } }, y { { 34027, 10, -4 }, { 10929, 10, -4 }, { 8945, 10, -4 }, { 36578, 10, -4 }, { 45045, 10, -4 }, { -3016, 10, -3 }, { -33732, 10, -4 }, { -7717, 10, -4 }, { 22497, 10, -4 }, { -26744, 10, -4 }, { -13906, 10, -4 }, { -15162, 10, -4 }, { -9137, 10, -4 }, { 4486, 10, -4 }, { 9543, 10, -4 }, { -24696, 10, -4 }, { 2073, 10, -4 }, { 25221, 10, -4 }, { -16054, 10, -4 }, { 6368, 10, -4 }, { -35761, 10, -4 }, { 1759, 10, -3 }, { 25915, 10, -4 }, { -11758, 10, -4 }, { -548, 10, -4 }, { 11346, 10, -4 }, { 10653, 10, -4 }, { 18977, 10, -4 }, { -28771, 10, -4 }, { 3919, 10, -4 }, { -17994, 10, -4 }, { 20282, 10, -4 }, { -16218, 10, -4 }, { -26037, 10, -4 }, { -11566, 10, -4 }, { -2483, 10, -3 }, { -21059, 10, -4 }, { -8434, 10, -4 }, { 2406, 10, -4 }, { 10967, 10, -4 }, { 22483, 10, -4 }, { -24868, 10, -4 }, { -21696, 10, -4 }, { 14976, 10, -4 }, { -43932, 10, -4 }, { -39975, 10, -4 }, { 16878, 10, -4 }, { 31734, 10, -4 }, { -17157, 10, -4 }, { 2783, 10, -4 }, { 473, 10, -3 }, { 19591, 10, -4 }, { 1871, 10, -4 }, { -5745, 10, -4 }, { 9773, 10, -4 }, { -1214, 10, -3 }, { 2452, 10, -3 }, { 28087, 10, -4 }, { 17438, 10, -4 }, { -8734, 10, -4 }, { -28742, 10, -4 } }, z { { -497, 10, -4 }, { 1638, 10, -3 }, { 14509, 10, -4 }, { -13181, 10, -4 }, { 8298, 10, -4 }, { 9932, 10, -4 }, { 1342, 10, -4 }, { 2668, 10, -4 }, { 825, 10, -3 }, { -8612, 10, -4 }, { 7158, 10, -4 }, { -7507, 10, -4 }, { -772, 10, -4 }, { 777, 10, -3 }, { 2097, 10, -4 }, { -831, 10, -4 }, { 3274, 10, -4 }, { -3771, 10, -4 }, { -12302, 10, -4 }, { -421, 10, -3 }, { -4886, 10, -4 }, { -15385, 10, -4 }, { 5257, 10, -4 }, { -19785, 10, -4 }, { -1574, 10, -3 }, { -8944, 10, -4 }, { -1797, 10, -3 }, { 2669, 10, -4 }, { 2796, 10, -4 }, { -117, 10, -2 }, { 11343, 10, -4 }, { 17905, 10, -4 }, { 154, 10, -2 }, { 9045, 10, -4 }, { 17779, 10, -4 }, { 666, 10, -3 }, { -13628, 10, -4 }, { -14321, 10, -4 }, { 4236, 10, -4 }, { -8673, 10, -4 }, { 18496, 10, -4 }, { -15549, 10, -4 }, { -17369, 10, -4 }, { -1689, 10, -4 }, { 117, 10, -3 }, { -14144, 10, -4 }, { -22533, 10, -4 }, { 14398, 10, -4 }, { -28749, 10, -4 }, { -21572, 10, -4 }, { -27045, 10, -4 }, { 9788, 10, -4 }, { -2474, 10, -4 }, { -1641, 10, -3 }, { -18363, 10, -4 }, { 14397, 10, -4 }, { 27088, 10, -4 }, { 10245, 10, -4 }, { 2016, 10, -3 }, { 22134, 10, -4 }, { 8953, 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 "0009DB2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 681638, 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 { 55851, 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 { "10429389 16 17986126123285103990", "10675989 125 17108735463915632221", "10864689 126 18339640019146651380", "11014199 57 17834676371875871611", "13402501 40 18411131429732336967", "14040221 97 17911513509291061752", "14117953 113 18339926013309919111", "14765038 42 18127424362850094241", "14931854 50 18339066091994826255", "15001296 14 18187926218075921748", "15968369 153 18059557110055735496", "15968369 26 17836633133480023198", "16067689 391 17342388371696958414", "16067689 68 14260513427432711806", "18608769 82 18412267255414316600", "20764821 26 18336557100722817549", "21360443 126 18261106349229363981", "21796203 349 17829090724606091337", "3052486 1 18260828211136475306", "354706 132 18193290589405222580", "469060 322 16950279615559435486", "484989 97 18343312440335225758", "508706 21 18337944692823988143", "5171179 24 18125149683560733493", "7237137 82 18261401056615367022" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65339, 10, -2 }, { 1512, 10, -2 }, { 502, 10, -2 }, { 164, 10, -2 }, { 1396, 10, -2 }, { 71, 10, -2 }, { -17, 10, -2 }, { -58, 10, -2 }, { -285, 10, -2 }, { -602, 10, -2 }, { 55, 10, -2 }, { 85, 10, -2 }, { 28, 10, -2 }, { 275, 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 { 1368307, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3701, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 118, 33, 113, 175, 30, 209, 12, 212, 145, 71, 75, 40, 214, 131, 39, 213, 134, 90, 183, 195, 185, 178, 220, 224, 144, 153, 164, 23, 155, 89, 217, 111, 176, 196, 208, 17, 171, 210, 102, 119, 197, 86, 154, 136, 42, 124, 104, 123, 190, 65, 78, 45, 191, 101, 79, 159, 158, 19, 181, 126, 97, 201, 109, 46, 142, 6, 88, 84, 222, 215, 127, 180, 188, 150, 96, 205, 193, 184, 122, 147, 49, 41, 187, 125, 172, 103, 203, 177, 219, 24, 148, 94, 95, 43, 35, 173, 91, 204, 160, 162, 169, 135, 83, 207, 138, 168, 189, 56, 174, 62, 170, 48, 106, 107, 73, 221, 139, 27, 85, 206, 151, 218, 192, 38, 140, 99, 223, 58, 143, 34, 80, 57, 167, 152, 165, 31, 82, 93, 44, 18, 105, 156, 179, 202, 77, 92, 120, 129, 81, 20, 112, 121, 186, 87, 5, 200, 69, 7, 22, 163, 132, 110, 15, 47, 199, 108, 11, 198, 149, 55, 100, 116, 68, 115, 216, 141, 26, 137, 2, 98, 70, 211, 182, 25, 13, 54, 64, 133, 52, 114, 53, 67, 76, 194, 130, 51, 117, 166, 28, 50, 157, 10, 146, 29, 128, 161, 16, 36, 3, 63, 66, 61, 72, 9, 59, 8, 74, 60, 14, 21, 32, 37, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 1.45", "10 -0.73", "11 0.44", "12 0.36", "13 -0.14", "14 0.57", "15 0.42", "16 0.57", "17 0.08", "18 -0.01", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.48", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.04", "3 -0.36", "30 0.14", "31 -0.15", "32 0.28", "33 -0.15", "34 -0.01", "4 -0.65", "41 0.42", "42 0.15", "43 0.37", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "6 -0.57", "60 0.15", "61 0.15", "7 -0.28", "8 -0.66", "9 -0.91" } }, { 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 { 13, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 7 29 31 33 34 rings", "6 13 17 19 20 24 25 rings", "6 18 22 23 26 27 28 rings" } } }, count { heavy-atom 34, 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 } } }