PC-Compounds ::= { { id { id cid 68347729 }, 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 }, element { f, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 10, 11, 12, 9, 24, 12, 25, 13, 26, 14, 8, 14, 23, 9, 12, 16, 10, 17, 11, 18, 13, 19, 20, 21, 22, 15, 27, 28, 29 }, order { 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, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 3, top 8, bottom 10, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 4, bottom 8, below 20, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -4488, 10, -4 }, { -1329, 10, -3 }, { -1241, 10, -4 }, { -8561, 10, -4 }, { -39569, 10, -4 }, { 36534, 10, -4 }, { 16333, 10, -4 }, { 8027, 10, -4 }, { 2603, 10, -4 }, { -9248, 10, -4 }, { -19538, 10, -4 }, { -3227, 10, -4 }, { -30318, 10, -4 }, { 2991, 10, -3 }, { 36072, 10, -4 }, { 14361, 10, -4 }, { 1058, 10, -3 }, { -14097, 10, -4 }, { -24351, 10, -4 }, { 916, 10, -4 }, { -35641, 10, -4 }, { -26028, 10, -4 }, { 11778, 10, -4 }, { -4282, 10, -4 }, { -12112, 10, -4 }, { -46337, 10, -4 }, { 32788, 10, -4 }, { 4697, 10, -3 }, { 33103, 10, -4 } }, y { { -16012, 10, -4 }, { -114, 10, -3 }, { 19167, 10, -4 }, { 22068, 10, -4 }, { -8896, 10, -4 }, { 4398, 10, -4 }, { -4054, 10, -4 }, { 7356, 10, -4 }, { 6278, 10, -4 }, { -3277, 10, -4 }, { -925, 10, -4 }, { 8857, 10, -4 }, { -11691, 10, -4 }, { -4512, 10, -4 }, { -17616, 10, -4 }, { 16311, 10, -4 }, { 2756, 10, -4 }, { -2466, 10, -4 }, { 8855, 10, -4 }, { 7542, 10, -4 }, { -11899, 10, -4 }, { -21569, 10, -4 }, { -12322, 10, -4 }, { 18137, 10, -4 }, { 24147, 10, -4 }, { -15874, 10, -4 }, { -20383, 10, -4 }, { -16714, 10, -4 }, { -25407, 10, -4 } }, z { { 12005, 10, -4 }, { -10811, 10, -4 }, { 16878, 10, -4 }, { -11912, 10, -4 }, { -8256, 10, -4 }, { 2496, 10, -4 }, { -5403, 10, -4 }, { -2196, 10, -4 }, { 12128, 10, -4 }, { 13094, 10, -4 }, { 2041, 10, -4 }, { -12543, 10, -4 }, { 2102, 10, -4 }, { -2757, 10, -4 }, { -6867, 10, -4 }, { -2757, 10, -4 }, { 18781, 10, -4 }, { 22886, 10, -4 }, { 3302, 10, -4 }, { -22609, 10, -4 }, { 11662, 10, -4 }, { 124, 10, -4 }, { -9169, 10, -4 }, { 26056, 10, -4 }, { -2072, 10, -3 }, { -8017, 10, -4 }, { -16927, 10, -4 }, { -6878, 10, -4 }, { 208, 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 "0412E75100000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 259, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50793, 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 { "11769659 78 18130786780475628351", "12423570 1 16232769994093084225", "13024252 1 13407378277416476264", "16945 1 16225768527432847237", "18186145 218 15936699232430492694", "200 152 18272087176140588302", "20201158 50 18335424590587272378", "20473742 2 17845077657516623217", "20820808 20 13479120307364437141", "21296965 67 18060700589163402937", "21524375 3 16376346408903166828", "228727 97 16443340953425917021", "23402539 116 17822559582159848478", "23559900 14 17095524041691591004", "2748010 2 17025452250676949211", "369184 2 17845939524482699192", "528886 8 17748820830606099395", "81228 2 17894919481687147572" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26709, 10, -2 }, { 53, 10, -1 }, { 173, 10, -2 }, { 141, 10, -2 }, { 21, 10, -1 }, { 35, 10, -2 }, { 2, 10, -1 }, { -326, 10, -2 }, { -118, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { -45, 10, -2 }, { 42, 10, -2 }, { 36, 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 { 535126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 156, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 30, 35, 72, 43, 88, 69, 85, 74, 58, 84, 38, 95, 31, 45, 77, 44, 51, 82, 24, 91, 12, 3, 92, 26, 73, 46, 57, 76, 87, 7, 93, 2, 94, 25, 33, 8, 15, 89, 67, 17, 80, 78, 96, 16, 63, 83, 81, 50, 70, 68, 64, 32, 34, 9, 86, 97, 55, 90, 48, 14, 79, 4, 6, 28, 47, 22, 41, 56, 13, 36, 71, 29, 60, 53, 98, 61, 75, 65, 37, 66, 49, 40, 59, 23, 42, 21, 39, 10, 11, 1, 62, 18, 20, 54, 19, 27, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.34", "10 0.34", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.56", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.28" } }, { 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 { 42, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 2 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }