PC-Compounds ::= { { id { id cid 60060300 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 8, 44, 15, 55, 24, 56, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 11, 31, 10, 32, 33, 34, 35, 36, 16, 37, 13, 17, 38, 39, 18, 40, 41, 15, 19, 42, 43, 20, 45, 21, 46, 19, 47, 24, 48, 49, 50, 22, 51, 23, 52, 23, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 11, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 14, bottom 20, below 45, parity any, type tetrahedral }, planar { left 11, ltop 8, lbottom 37, right 16, rtop 46, rbottom 21, parity opposite, type planar }, planar { left 17, ltop 12, lbottom 47, right 19, rtop 14, rbottom 50, parity same, type planar }, planar { left 20, ltop 15, lbottom 51, right 22, rtop 53, rbottom 23, parity opposite, type planar }, planar { left 21, ltop 16, lbottom 52, right 23, rtop 54, rbottom 22, 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, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -54439, 10, -4 }, { 46049, 10, -4 }, { 3733, 10, -4 }, { 6419, 10, -4 }, { -48726, 10, -4 }, { -55745, 10, -4 }, { -45634, 10, -4 }, { -47529, 10, -4 }, { -38101, 10, -4 }, { -34567, 10, -4 }, { -34298, 10, -4 }, { 459, 10, -2 }, { 33308, 10, -4 }, { 50287, 10, -4 }, { 40473, 10, -4 }, { -22469, 10, -4 }, { 4343, 10, -3 }, { 22044, 10, -4 }, { 4538, 10, -3 }, { 26757, 10, -4 }, { -9543, 10, -4 }, { 14942, 10, -4 }, { 2269, 10, -4 }, { 10059, 10, -4 }, { -55221, 10, -4 }, { -39497, 10, -4 }, { -65268, 10, -4 }, { -58519, 10, -4 }, { -5505, 10, -3 }, { -3967, 10, -3 }, { -46213, 10, -4 }, { -44166, 10, -4 }, { -28854, 10, -4 }, { -28193, 10, -4 }, { -43594, 10, -4 }, { -29175, 10, -4 }, { -34555, 10, -4 }, { 53998, 10, -4 }, { 49546, 10, -4 }, { 29613, 10, -4 }, { 36136, 10, -4 }, { 59926, 10, -4 }, { 52372, 10, -4 }, { -56406, 10, -4 }, { 39438, 10, -4 }, { -22359, 10, -4 }, { 39798, 10, -4 }, { 18581, 10, -4 }, { 25795, 10, -4 }, { 43392, 10, -4 }, { 26744, 10, -4 }, { -9716, 10, -4 }, { 14742, 10, -4 }, { 2555, 10, -4 }, { 54632, 10, -4 }, { -4021, 10, -4 } }, y { { 28504, 10, -4 }, { 31561, 10, -4 }, { -40825, 10, -4 }, { -20919, 10, -4 }, { -3231, 10, -4 }, { 9033, 10, -4 }, { -14566, 10, -4 }, { 16695, 10, -4 }, { -2653, 10, -3 }, { -37117, 10, -4 }, { 20942, 10, -4 }, { -17548, 10, -4 }, { -19413, 10, -4 }, { 12214, 10, -4 }, { 23551, 10, -4 }, { 17519, 10, -4 }, { -9493, 10, -4 }, { -271, 10, -2 }, { 3754, 10, -4 }, { 19373, 10, -4 }, { 21631, 10, -4 }, { 22813, 10, -4 }, { 1819, 10, -3 }, { -29038, 10, -4 }, { -7278, 10, -4 }, { -196, 10, -4 }, { 5983, 10, -4 }, { 1582, 10, -3 }, { -1809, 10, -3 }, { -10577, 10, -4 }, { 10579, 10, -4 }, { -31106, 10, -4 }, { -23006, 10, -4 }, { -32933, 10, -4 }, { -41154, 10, -4 }, { -45389, 10, -4 }, { 27303, 10, -4 }, { -13475, 10, -4 }, { -2742, 10, -3 }, { -966, 10, -3 }, { -24794, 10, -4 }, { 16603, 10, -4 }, { 6626, 10, -4 }, { 33728, 10, -4 }, { 30112, 10, -4 }, { 11208, 10, -4 }, { -14784, 10, -4 }, { -2189, 10, -3 }, { -36954, 10, -4 }, { 8762, 10, -4 }, { 13037, 10, -4 }, { 281, 10, -2 }, { 29249, 10, -4 }, { 11738, 10, -4 }, { 34898, 10, -4 }, { -41992, 10, -4 } }, z { { 7962, 10, -4 }, { 9785, 10, -4 }, { 6107, 10, -4 }, { 16741, 10, -4 }, { -12465, 10, -4 }, { -648, 10, -3 }, { -2633, 10, -4 }, { 3975, 10, -4 }, { -8494, 10, -4 }, { 1834, 10, -4 }, { -1778, 10, -4 }, { -2276, 10, -4 }, { 6275, 10, -4 }, { -4066, 10, -4 }, { -664, 10, -4 }, { 3559, 10, -4 }, { -14699, 10, -4 }, { -612, 10, -4 }, { -15504, 10, -4 }, { 401, 10, -3 }, { -1462, 10, -4 }, { -135, 10, -3 }, { 3899, 10, -4 }, { 8334, 10, -4 }, { -20337, 10, -4 }, { -17543, 10, -4 }, { -1952, 10, -4 }, { -14661, 10, -4 }, { 1763, 10, -4 }, { 5653, 10, -4 }, { 12959, 10, -4 }, { -16396, 10, -4 }, { -13218, 10, -4 }, { 9688, 10, -4 }, { 6525, 10, -4 }, { -2885, 10, -4 }, { -10604, 10, -4 }, { 3845, 10, -4 }, { -541, 10, -3 }, { 9597, 10, -4 }, { 15417, 10, -4 }, { -6954, 10, -4 }, { 5093, 10, -4 }, { -3, 10, -4 }, { -9403, 10, -4 }, { 12422, 10, -4 }, { -23469, 10, -4 }, { -9598, 10, -4 }, { -3618, 10, -4 }, { -24943, 10, -4 }, { 12871, 10, -4 }, { -10219, 10, -4 }, { -10104, 10, -4 }, { 1265, 10, -3 }, { 6658, 10, -4 }, { 12, 10, -1 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0394728C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 180544, 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 { 50805, 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 { "11186622 123 18410849997172770327", "14187579 7 18341330097610174519", "144659 178 18190185778647370429", "14681490 219 18052816137726961895", "14790565 3 18123756344736201505", "15110567 62 18264213508817660624", "15250474 111 18340478981120735597", "17093844 170 18194117645782741320", "3014063 31 18338519776007097694", "338550 245 18335143132610953252", "4073 2 18341613779878737817", "444735 86 18198327649561088191", "463206 1 18409453557144038257", "6433294 58 18338233756617189487" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1406, 10, -2 }, { 54, 10, -1 }, { 116, 10, -2 }, { 635, 10, -2 }, { 337, 10, -2 }, { -15, 10, -2 }, { -399, 10, -2 }, { -331, 10, -2 }, { 79, 10, -2 }, { 146, 10, -2 }, { -5, 10, -1 }, { 3, 10, -1 }, { -52, 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 { 893818, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2873, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 183, 61, 127, 19, 184, 169, 83, 70, 85, 33, 59, 93, 76, 138, 114, 36, 50, 78, 51, 16, 142, 91, 139, 176, 13, 44, 107, 150, 27, 95, 126, 116, 171, 77, 180, 28, 43, 24, 97, 39, 82, 105, 167, 164, 58, 119, 129, 179, 64, 87, 151, 148, 130, 80, 14, 162, 22, 21, 175, 157, 137, 165, 48, 30, 156, 54, 8, 96, 35, 46, 172, 84, 147, 7, 9, 188, 123, 122, 155, 158, 40, 149, 170, 73, 166, 168, 26, 10, 65, 163, 117, 161, 55, 17, 81, 103, 45, 132, 18, 94, 67, 145, 57, 185, 113, 143, 69, 37, 186, 153, 47, 52, 49, 115, 99, 118, 131, 182, 90, 134, 136, 32, 66, 160, 29, 135, 53, 89, 79, 88, 177, 111, 72, 31, 133, 23, 106, 112, 102, 62, 124, 178, 5, 120, 68, 38, 4, 187, 159, 174, 71, 121, 3, 98, 152, 108, 42, 25, 56, 181, 6, 173, 12, 110, 63, 1, 34, 100, 109, 128, 60, 15, 125, 144, 41, 11, 75, 104, 141, 20, 140, 146, 92, 154, 86, 101, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "11 -0.29", "12 0.14", "14 0.14", "15 0.42", "16 -0.15", "17 -0.29", "18 0.06", "19 -0.29", "2 -0.68", "20 -0.29", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.66", "3 -0.65", "37 0.15", "4 -0.57", "44 0.4", "46 0.15", "47 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.5", "8 0.42" } }, { 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 { 14, 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 { "10", "1 1 acceptor", "1 1 donor", "1 10 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 12 13 17 18 hydrophobe", "4 5 6 7 9 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }