PC-Compounds ::= { { id { id cid 11954058 }, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 5, 6, 13, 43, 24, 56, 24, 6, 7, 25, 9, 26, 8, 27, 28, 10, 29, 30, 11, 31, 12, 32, 33, 13, 34, 14, 35, 36, 15, 37, 38, 39, 40, 16, 41, 42, 17, 44, 18, 45, 21, 46, 47, 20, 22, 48, 49, 23, 50, 51, 22, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 15, below 37, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 31, right 11, rtop 34, rbottom 13, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 44, right 17, rtop 18, rbottom 45, parity same, type planar }, planar { left 21, ltop 18, lbottom 52, right 22, rtop 19, rbottom 53, parity same, 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 { { -8813, 10, -4 }, { 48395, 10, -4 }, { -40644, 10, -4 }, { -42183, 10, -4 }, { -4624, 10, -4 }, { 5222, 10, -4 }, { -6353, 10, -4 }, { -21122, 10, -4 }, { 14865, 10, -4 }, { -22822, 10, -4 }, { 26536, 10, -4 }, { -37555, 10, -4 }, { 36089, 10, -4 }, { -39263, 10, -4 }, { 38844, 10, -4 }, { 44087, 10, -4 }, { 3629, 10, -3 }, { 21337, 10, -4 }, { 804, 10, -4 }, { -14455, 10, -4 }, { 14891, 10, -4 }, { 6247, 10, -4 }, { -20369, 10, -4 }, { -35402, 10, -4 }, { -7123, 10, -4 }, { 9296, 10, -4 }, { -1084, 10, -4 }, { -1938, 10, -4 }, { -25661, 10, -4 }, { -26535, 10, -4 }, { 121, 10, -2 }, { -17299, 10, -4 }, { -18484, 10, -4 }, { 294, 10, -2 }, { -41975, 10, -4 }, { -43072, 10, -4 }, { 32192, 10, -4 }, { -3413, 10, -3 }, { -49871, 10, -4 }, { -35217, 10, -4 }, { 46374, 10, -4 }, { 29872, 10, -4 }, { 46528, 10, -4 }, { 54852, 10, -4 }, { 41126, 10, -4 }, { 17268, 10, -4 }, { 18691, 10, -4 }, { 5148, 10, -4 }, { 3557, 10, -4 }, { -1889, 10, -3 }, { -17267, 10, -4 }, { 1757, 10, -3 }, { 2662, 10, -4 }, { -16301, 10, -4 }, { -17754, 10, -4 }, { -50418, 10, -4 } }, y { { 29947, 10, -4 }, { 13269, 10, -4 }, { 4603, 10, -4 }, { -15726, 10, -4 }, { 31775, 10, -4 }, { 31795, 10, -4 }, { 19846, 10, -4 }, { 168, 10, -2 }, { 2069, 10, -3 }, { 4223, 10, -4 }, { 19901, 10, -4 }, { 151, 10, -3 }, { 8362, 10, -4 }, { -10803, 10, -4 }, { 2079, 10, -4 }, { -11958, 10, -4 }, { -22874, 10, -4 }, { -22396, 10, -4 }, { -20426, 10, -4 }, { -19836, 10, -4 }, { -33738, 10, -4 }, { -32899, 10, -4 }, { -7314, 10, -4 }, { -683, 10, -3 }, { 4111, 10, -3 }, { 41386, 10, -4 }, { 21537, 10, -4 }, { 10853, 10, -4 }, { 25391, 10, -4 }, { 15556, 10, -4 }, { 12588, 10, -4 }, { 5412, 10, -4 }, { -4388, 10, -4 }, { 28032, 10, -4 }, { 10161, 10, -4 }, { 71, 10, -4 }, { 877, 10, -4 }, { -9544, 10, -4 }, { -12569, 10, -4 }, { -19703, 10, -4 }, { 7941, 10, -4 }, { 2193, 10, -4 }, { 16976, 10, -4 }, { -13194, 10, -4 }, { -32596, 10, -4 }, { -12787, 10, -4 }, { -23537, 10, -4 }, { -1134, 10, -3 }, { -20522, 10, -4 }, { -28746, 10, -4 }, { -2016, 10, -3 }, { -43743, 10, -4 }, { -42268, 10, -4 }, { 159, 10, -3 }, { -7003, 10, -4 }, { 4823, 10, -4 } }, z { { -10397, 10, -4 }, { -9071, 10, -4 }, { -23455, 10, -4 }, { -13404, 10, -4 }, { 3188, 10, -4 }, { -8144, 10, -4 }, { 11802, 10, -4 }, { 14654, 10, -4 }, { -9066, 10, -4 }, { 23182, 10, -4 }, { -2485, 10, -4 }, { 26215, 10, -4 }, { -3741, 10, -4 }, { 34971, 10, -4 }, { 9974, 10, -4 }, { 8673, 10, -4 }, { 8523, 10, -4 }, { 964, 10, -3 }, { -14359, 10, -4 }, { -13066, 10, -4 }, { 223, 10, -3 }, { -8004, 10, -4 }, { -19481, 10, -4 }, { -18377, 10, -4 }, { 8037, 10, -4 }, { -11165, 10, -4 }, { 21269, 10, -4 }, { 7362, 10, -4 }, { 19749, 10, -4 }, { 5195, 10, -4 }, { -15769, 10, -4 }, { 32583, 10, -4 }, { 17961, 10, -4 }, { 4149, 10, -4 }, { 31293, 10, -4 }, { 1685, 10, -3 }, { -10748, 10, -4 }, { 44558, 10, -4 }, { 37001, 10, -4 }, { 30045, 10, -4 }, { 15408, 10, -4 }, { 1628, 10, -3 }, { -17869, 10, -4 }, { 7825, 10, -4 }, { 7907, 10, -4 }, { 647, 10, -3 }, { 20229, 10, -4 }, { -10132, 10, -4 }, { -24976, 10, -4 }, { -17705, 10, -4 }, { -2459, 10, -4 }, { 5607, 10, -4 }, { -1224, 10, -3 }, { -14576, 10, -4 }, { -30114, 10, -4 }, { -22647, 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 "00B6678A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 147611, 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 { 4573, 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 { "11578080 2 16588604001613128597", "12788726 201 18201715180709812644", "1361 2 16971937503588263141", "13642711 20 16958155181812061933", "14251757 17 17537683665460212157", "14464042 87 17988913501014492871", "14840074 17 18271818899461104921", "20600515 1 17624655297326362256", "20765182 20 17910705092685451745", "21315764 371 17703211975715270520", "23419403 2 17676215679730137683", "35225 105 16700590321743504081", "445580 8 18201174194728207811", "469060 322 18268129998994744906" } }, { 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 }, { 838, 10, -2 }, { 453, 10, -2 }, { 284, 10, -2 }, { 15, 10, -1 }, { 31, 10, -2 }, { 134, 10, -2 }, { -175, 10, -2 }, { 233, 10, -2 }, { 186, 10, -2 }, { -102, 10, -2 }, { -509, 10, -2 }, { -76, 10, -2 }, { -159, 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 { 902429, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 286, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 65, 94, 41, 38, 112, 72, 55, 74, 73, 21, 13, 4, 45, 122, 151, 67, 150, 78, 8, 111, 123, 62, 48, 50, 26, 7, 22, 80, 140, 27, 109, 114, 87, 53, 5, 89, 142, 138, 32, 100, 84, 49, 102, 147, 31, 42, 106, 37, 56, 144, 134, 52, 139, 17, 101, 6, 107, 23, 79, 57, 12, 60, 64, 14, 39, 43, 47, 20, 54, 115, 119, 40, 75, 98, 95, 25, 11, 131, 127, 58, 132, 128, 3, 145, 15, 59, 113, 108, 70, 92, 28, 83, 61, 33, 16, 124, 34, 76, 137, 130, 69, 136, 77, 18, 143, 126, 51, 117, 81, 125, 118, 68, 121, 10, 63, 103, 96, 91, 141, 86, 46, 133, 2, 105, 29, 30, 88, 129, 146, 149, 120, 35, 24, 93, 104, 36, 97, 9, 66, 85, 99, 44, 116, 110, 82, 19, 135, 90, 148 } } } } }, 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 -0.3", "11 -0.29", "13 0.42", "15 0.14", "16 -0.29", "17 -0.29", "18 0.28", "19 0.14", "2 -0.68", "21 -0.29", "22 -0.29", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "3 -0.65", "31 0.15", "34 0.15", "4 -0.57", "43 0.4", "44 0.15", "45 0.15", "5 -0.05", "52 0.15", "53 0.15", "56 0.5", "6 0.09", "7 0.09", "9 -0.19" } }, { 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 { 146, 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 { "9", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 19 20 22 23 hydrophobe", "4 7 8 10 12 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }