PC-Compounds ::= { { id { id cid 67259152 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 9, 10, 12, 9, 11, 12, 10, 12, 30, 7, 8, 9, 10, 13, 24, 25, 14, 26, 27, 15, 28, 29, 16, 31, 17, 32, 18, 19, 20, 33, 34, 35, 21, 36, 22, 37, 38, 39, 40, 23, 41, 23, 42, 43 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 10, parity any, type tetrahedral }, planar { left 13, ltop 7, lbottom 31, right 16, rtop 33, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { -5118, 10, -4 }, { -33742, 10, -4 }, { 7028, 10, -4 }, { 2391, 10, -4 }, { -12986, 10, -4 }, { -17028, 10, -4 }, { -10643, 10, -4 }, { -2869, 10, -3 }, { -6263, 10, -4 }, { -22343, 10, -4 }, { 14578, 10, -4 }, { -495, 10, -4 }, { -5807, 10, -4 }, { -35156, 10, -4 }, { 25896, 10, -4 }, { -10368, 10, -4 }, { -48068, 10, -4 }, { 3447, 10, -3 }, { 27835, 10, -4 }, { -575, 10, -3 }, { 44985, 10, -4 }, { 38349, 10, -4 }, { 46926, 10, -4 }, { -208, 10, -3 }, { -17821, 10, -4 }, { -36053, 10, -4 }, { -25389, 10, -4 }, { 17526, 10, -4 }, { 12658, 10, -4 }, { -15764, 10, -4 }, { 2094, 10, -4 }, { -29225, 10, -4 }, { -18099, 10, -4 }, { -52253, 10, -4 }, { -54656, 10, -4 }, { 33102, 10, -4 }, { 21286, 10, -4 }, { -1492, 10, -4 }, { 1858, 10, -4 }, { -14216, 10, -4 }, { 51665, 10, -4 }, { 39864, 10, -4 }, { 55114, 10, -4 } }, y { { -4248, 10, -4 }, { 12462, 10, -4 }, { 3227, 10, -3 }, { 12918, 10, -4 }, { 21783, 10, -4 }, { -63, 10, -3 }, { -9708, 10, -4 }, { -8126, 10, -4 }, { 2441, 10, -4 }, { 11704, 10, -4 }, { 14571, 10, -4 }, { 2286, 10, -3 }, { -2245, 10, -3 }, { 312, 10, -4 }, { 6319, 10, -4 }, { -34549, 10, -4 }, { 3804, 10, -4 }, { 11681, 10, -4 }, { -6709, 10, -4 }, { -47321, 10, -4 }, { 4012, 10, -4 }, { -14377, 10, -4 }, { -9017, 10, -4 }, { -4753, 10, -4 }, { -11689, 10, -4 }, { -11241, 10, -4 }, { -17303, 10, -4 }, { 25132, 10, -4 }, { 11764, 10, -4 }, { 29579, 10, -4 }, { -21906, 10, -4 }, { 357, 10, -3 }, { -35361, 10, -4 }, { 9818, 10, -4 }, { 775, 10, -4 }, { 21821, 10, -4 }, { -1102, 10, -3 }, { -53856, 10, -4 }, { -45692, 10, -4 }, { -52495, 10, -4 }, { 8187, 10, -4 }, { -2452, 10, -3 }, { -14987, 10, -4 } }, z { { -18157, 10, -4 }, { 142, 10, -2 }, { 7877, 10, -4 }, { -4339, 10, -4 }, { 11283, 10, -4 }, { 2526, 10, -4 }, { 13195, 10, -4 }, { -4108, 10, -4 }, { -787, 10, -3 }, { 964, 10, -3 }, { -12173, 10, -4 }, { 521, 10, -3 }, { 7089, 10, -4 }, { -14594, 10, -4 }, { -6766, 10, -4 }, { 10643, 10, -4 }, { -14398, 10, -4 }, { 2842, 10, -4 }, { -11352, 10, -4 }, { 4447, 10, -4 }, { 7863, 10, -4 }, { -6331, 10, -4 }, { 3276, 10, -4 }, { 17955, 10, -4 }, { 21268, 10, -4 }, { 3423, 10, -4 }, { -9127, 10, -4 }, { -12498, 10, -4 }, { -22607, 10, -4 }, { 1718, 10, -3 }, { -343, 10, -4 }, { -23093, 10, -4 }, { 18238, 10, -4 }, { -22395, 10, -4 }, { -6335, 10, -4 }, { 6492, 10, -4 }, { -1887, 10, -3 }, { 12122, 10, -4 }, { -3252, 10, -4 }, { -169, 10, -4 }, { 15339, 10, -4 }, { -9908, 10, -4 }, { 7182, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04024B1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556277, 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 { 40596, 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 { "10366900 7 18131070450739562504", "10906281 52 18200325414865235460", "11578080 2 17751360809471842413", "12035759 4 18197486330208665965", "12293681 25 17331937921849638503", "12553582 1 18340505425266285508", "12592029 89 17240476975458898811", "12788726 201 18341047424437789328", "14115302 16 18187082896962304100", "15209289 33 18122355584107428714", "15420108 30 17196307218471325593", "16752209 62 18115302268085380924", "16945 1 18196953255530992137", "17349148 13 18412546521917831964", "19930381 70 18193281797275104554", "20600515 1 18337686273221023732", "23184049 29 18048890889599643898", "23402539 116 18272649004606424308", "23419403 2 17398639773278633702", "23557571 272 11887410152147140661", "23559900 14 18339073925794342056", "3009799 131 18130206195766512525", "3027735 51 18046053870189412669", "38695281 34 18335973174276255935", "58807428 26 18124055445635943361", "6287921 2 17764012572219562770", "81228 2 18128555794152853432", "9709674 26 18272378559728118198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44576, 10, -2 }, { 753, 10, -2 }, { 376, 10, -2 }, { 15, 10, -1 }, { 388, 10, -2 }, { 448, 10, -2 }, { 2, 10, -1 }, { -5, 10, -1 }, { 144, 10, -2 }, { -94, 10, -2 }, { -158, 10, -2 }, { -86, 10, -2 }, { -23, 10, -2 }, { 24, 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 { 938332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2477, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 180, 118, 160, 186, 73, 199, 119, 158, 136, 202, 40, 195, 90, 125, 33, 23, 74, 52, 64, 92, 169, 142, 162, 126, 130, 201, 77, 133, 200, 143, 149, 157, 191, 190, 25, 56, 148, 57, 203, 185, 192, 97, 172, 127, 178, 181, 106, 140, 88, 120, 17, 144, 187, 188, 48, 161, 91, 166, 176, 28, 93, 179, 112, 163, 87, 145, 134, 139, 41, 16, 150, 71, 155, 47, 39, 128, 96, 45, 29, 159, 102, 37, 30, 153, 105, 35, 141, 69, 132, 115, 100, 182, 170, 32, 34, 131, 193, 177, 12, 183, 46, 58, 168, 173, 86, 43, 85, 8, 10, 164, 174, 165, 42, 101, 123, 175, 83, 129, 104, 94, 36, 152, 81, 79, 54, 122, 67, 95, 124, 107, 78, 151, 114, 21, 60, 99, 146, 110, 189, 137, 103, 6, 61, 76, 70, 184, 75, 80, 154, 111, 147, 121, 167, 68, 82, 116, 13, 63, 22, 65, 59, 108, 27, 98, 194, 84, 11, 31, 138, 109, 156, 197, 53, 24, 51, 3, 196, 38, 89, 198, 2, 66, 9, 113, 49, 117, 135, 15, 18, 72, 55, 44, 4, 26, 19, 14, 50, 7, 5, 62, 171, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.57", "11 0.44", "12 0.69", "13 -0.29", "14 -0.29", "15 -0.14", "16 -0.29", "17 -0.3", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.42", "41 0.15", "42 0.15", "43 0.15", "5 -0.49", "6 0.12", "7 0.14", "8 0.14", "9 0.57" } }, { 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 { 66, 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 { "8", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 5 donor", "6 15 18 19 21 22 23 rings", "6 4 5 6 9 10 12 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }