PC-Compounds ::= { { id { id cid 42934316 }, 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 { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26 }, aid2 { 8, 10, 6, 15, 20, 25, 11, 25, 42, 12, 12, 13, 14, 9, 18, 19, 20, 15, 27, 28, 16, 17, 23, 16, 29, 17, 30, 31, 32, 33, 34, 21, 35, 22, 36, 24, 22, 37, 38, 39, 40, 41, 43, 44, 45, 26, 46, 47, 48 }, order { single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 2, right 12, rtop 23, rbottom 7, 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, 44, 45, 46, 47, 48 }, conformers { { x { { 35399, 10, -4 }, { 8657, 10, -4 }, { 31324, 10, -4 }, { -76748, 10, -4 }, { -68067, 10, -4 }, { -4891, 10, -4 }, { -26713, 10, -4 }, { 4859, 10, -3 }, { 52283, 10, -4 }, { 30446, 10, -4 }, { -54282, 10, -4 }, { -12341, 10, -4 }, { -35266, 10, -4 }, { -31945, 10, -4 }, { 15726, 10, -4 }, { -4905, 10, -3 }, { -4573, 10, -3 }, { 58379, 10, -4 }, { 65767, 10, -4 }, { 42224, 10, -4 }, { 71864, 10, -4 }, { 75557, 10, -4 }, { -6075, 10, -4 }, { 44878, 10, -4 }, { -78135, 10, -4 }, { -91851, 10, -4 }, { 35809, 10, -4 }, { 31736, 10, -4 }, { -31521, 10, -4 }, { -25477, 10, -4 }, { 11793, 10, -4 }, { 14374, 10, -4 }, { -55037, 10, -4 }, { -49668, 10, -4 }, { 55727, 10, -4 }, { 68962, 10, -4 }, { 79491, 10, -4 }, { 86059, 10, -4 }, { -3506, 10, -4 }, { 2973, 10, -4 }, { -12795, 10, -4 }, { -71091, 10, -4 }, { 4977, 10, -3 }, { 51035, 10, -4 }, { 35346, 10, -4 }, { -93617, 10, -4 }, { -92606, 10, -4 }, { -99464, 10, -4 } }, y { { -9631, 10, -4 }, { -7729, 10, -4 }, { 16123, 10, -4 }, { 1455, 10, -3 }, { -4654, 10, -4 }, { -10646, 10, -4 }, { -1087, 10, -4 }, { -5949, 10, -4 }, { 7497, 10, -4 }, { -1709, 10, -3 }, { -3468, 10, -4 }, { 167, 10, -4 }, { 8686, 10, -4 }, { -12049, 10, -4 }, { -20004, 10, -4 }, { 7496, 10, -4 }, { -1324, 10, -3 }, { -15856, 10, -4 }, { 11038, 10, -4 }, { 17997, 10, -4 }, { -12315, 10, -4 }, { 1132, 10, -4 }, { 14121, 10, -4 }, { 31645, 10, -4 }, { 4073, 10, -4 }, { -807, 10, -4 }, { -26577, 10, -4 }, { -1115, 10, -3 }, { 17209, 10, -4 }, { -19751, 10, -4 }, { -25947, 10, -4 }, { -25531, 10, -4 }, { 15418, 10, -4 }, { -21826, 10, -4 }, { -26389, 10, -4 }, { 21416, 10, -4 }, { -20028, 10, -4 }, { 3883, 10, -4 }, { 16223, 10, -4 }, { 14562, 10, -4 }, { 21882, 10, -4 }, { -12928, 10, -4 }, { 3813, 10, -3 }, { 30685, 10, -4 }, { 3609, 10, -3 }, { -10738, 10, -4 }, { -1283, 10, -4 }, { 6063, 10, -4 } }, z { { -2453, 10, -4 }, { 5521, 10, -4 }, { -8841, 10, -4 }, { 5954, 10, -4 }, { -4614, 10, -4 }, { 3498, 10, -4 }, { 697, 10, -4 }, { -1996, 10, -4 }, { -2305, 10, -4 }, { 8598, 10, -4 }, { -2835, 10, -4 }, { 2541, 10, -4 }, { 5786, 10, -4 }, { -6161, 10, -4 }, { 6403, 10, -4 }, { 4022, 10, -4 }, { -7926, 10, -4 }, { -1225, 10, -4 }, { -1844, 10, -4 }, { -31, 10, -2 }, { -763, 10, -4 }, { -1072, 10, -4 }, { 3466, 10, -4 }, { 314, 10, -3 }, { -273, 10, -4 }, { -4218, 10, -4 }, { 9667, 10, -4 }, { 17728, 10, -4 }, { 11385, 10, -4 }, { -10283, 10, -4 }, { 14726, 10, -4 }, { -2969, 10, -4 }, { 8295, 10, -4 }, { -13306, 10, -4 }, { -1167, 10, -4 }, { -2211, 10, -4 }, { -215, 10, -4 }, { -755, 10, -4 }, { 13885, 10, -4 }, { -2667, 10, -4 }, { -272, 10, -4 }, { -9716, 10, -4 }, { -4166, 10, -4 }, { 12124, 10, -4 }, { 6163, 10, -4 }, { 1, 10, -3 }, { -15117, 10, -4 }, { -421, 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 "028F202C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 8533, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3553, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10299344 5 18272369763513795991", "11135609 127 17916859244561968384", "11315181 36 17775568646186577723", "11638347 137 15502370102530494322", "12166972 35 18273496771997000752", "12236239 1 18342738520112105854", "13533116 47 18412263965437907756", "13617811 41 16343706538627740441", "14123256 10 18334575732987049363", "14251764 18 18272934916832809041", "14251764 46 17894912923387884090", "14528608 73 18410291436739079490", "14933364 13 18335139791247560007", "15183329 4 18059863873720958624", "15276724 80 18335134238224417061", "15419008 47 16660639657169443861", "15840311 113 18408323311083766021", "16120349 18 18408880755332095205", "18335252 114 18410851053887420188", "20157964 124 18409450276517082814", "20554085 129 16081083779385728769", "21033648 29 17531246236039699778", "21150785 3 18202562874341788243", "21315763 28 18411981339003253615", "21781055 127 16414935097526498227", "221357 26 18409730647808322836", "23559900 14 18129933607187608281", "255183 451 17984146959759524358", "3004659 81 18409727374679363592", "335352 9 18408047304328267134", "34797466 226 18202286892158751199", "4073 2 18041284373722319362", "4325135 7 18413670205711226951", "439807 62 18343584044701825208", "5283156 175 18131633365906165806", "6328613 192 18342458141227788113", "67123 10 18408885136452002959" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50163, 10, -2 }, { 2652, 10, -2 }, { 218, 10, -2 }, { 79, 10, -2 }, { 2578, 10, -2 }, { 93, 10, -2 }, { -1, 10, -2 }, { 261, 10, -2 }, { 298, 10, -2 }, { -342, 10, -2 }, { -19, 10, -2 }, { 15, 10, -2 }, { -6, 10, -2 }, { -102, 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 { 1049192, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2837, 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 { 1, 102, 181, 60, 122, 42, 136, 106, 59, 74, 76, 156, 163, 107, 103, 92, 128, 99, 101, 38, 131, 153, 84, 149, 110, 116, 179, 14, 2, 157, 148, 53, 178, 85, 130, 28, 17, 54, 176, 7, 177, 144, 100, 117, 172, 169, 133, 44, 175, 154, 95, 109, 86, 168, 71, 57, 49, 129, 6, 119, 19, 97, 104, 18, 96, 167, 70, 66, 43, 174, 67, 48, 78, 183, 50, 180, 61, 170, 138, 80, 69, 22, 112, 158, 47, 137, 98, 140, 121, 65, 32, 12, 162, 72, 127, 31, 23, 147, 68, 45, 39, 46, 29, 152, 139, 159, 145, 75, 64, 146, 13, 90, 135, 20, 123, 36, 160, 155, 115, 142, 161, 34, 52, 150, 30, 33, 35, 24, 10, 55, 5, 25, 37, 89, 93, 125, 88, 4, 105, 27, 77, 3, 171, 63, 143, 79, 87, 173, 111, 15, 73, 120, 81, 51, 114, 11, 94, 83, 21, 108, 82, 164, 58, 165, 118, 141, 124, 16, 182, 40, 91, 151, 26, 56, 8, 134, 9, 126, 41, 62, 113, 166, 132 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.28", "11 0.12", "12 0.3", "13 -0.15", "14 -0.15", "15 0.28", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.22", "20 0.42", "21 -0.15", "22 -0.15", "23 0.06", "24 0.06", "25 0.57", "26 0.06", "29 0.15", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "42 0.37", "5 -0.55", "6 -0.51", "7 0.09", "8 0.08", "9 0.09" } }, { 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 { 9, 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 7 11 13 14 16 17 rings", "6 8 9 18 19 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }