PC-Compounds ::= { { id { id cid 5958 }, 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 { p, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 7, 8, 9, 10, 13, 15, 11, 24, 12, 25, 14, 26, 15, 27, 16, 28, 29, 12, 13, 17, 14, 18, 16, 19, 15, 20, 21, 22, 23 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 16, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 15, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 6, bottom 14, below 21, parity any, 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 { { -37153, 10, -4 }, { 4752, 10, -4 }, { 9065, 10, -4 }, { 35132, 10, -4 }, { 40842, 10, -4 }, { 19786, 10, -4 }, { -21376, 10, -4 }, { -3748, 10, -3 }, { -40747, 10, -4 }, { -45781, 10, -4 }, { 11819, 10, -4 }, { 26042, 10, -4 }, { 1619, 10, -4 }, { 28637, 10, -4 }, { 17384, 10, -4 }, { -12541, 10, -4 }, { 11036, 10, -4 }, { 27986, 10, -4 }, { 1651, 10, -4 }, { 29951, 10, -4 }, { 17249, 10, -4 }, { -13097, 10, -4 }, { -15548, 10, -4 }, { 9665, 10, -4 }, { 33138, 10, -4 }, { 39894, 10, -4 }, { 23276, 10, -4 }, { -46158, 10, -4 }, { -50105, 10, -4 } }, y { { 217, 10, -3 }, { 9999, 10, -4 }, { -2594, 10, -3 }, { -17409, 10, -4 }, { 998, 10, -3 }, { 27833, 10, -4 }, { 3453, 10, -4 }, { 851, 10, -4 }, { -12773, 10, -4 }, { 13033, 10, -4 }, { -13187, 10, -4 }, { -8955, 10, -4 }, { -301, 10, -3 }, { 5621, 10, -4 }, { 14736, 10, -4 }, { -6402, 10, -4 }, { -14254, 10, -4 }, { -10556, 10, -4 }, { -2615, 10, -4 }, { 6444, 10, -4 }, { 15596, 10, -4 }, { -6335, 10, -4 }, { -16254, 10, -4 }, { -25076, 10, -4 }, { -26586, 10, -4 }, { 9259, 10, -4 }, { 27018, 10, -4 }, { 635, 10, -4 }, { -1571, 10, -3 } }, z { { -265, 10, -4 }, { 1797, 10, -4 }, { -3789, 10, -4 }, { 5338, 10, -4 }, { -3898, 10, -4 }, { 2327, 10, -4 }, { -3692, 10, -4 }, { 1585, 10, -3 }, { -5293, 10, -4 }, { -5991, 10, -4 }, { 1948, 10, -4 }, { -1728, 10, -4 }, { -3211, 10, -4 }, { 2082, 10, -4 }, { -2813, 10, -4 }, { 1338, 10, -4 }, { 12838, 10, -4 }, { -12404, 10, -4 }, { -1419, 10, -3 }, { 12938, 10, -4 }, { -1374, 10, -3 }, { 12275, 10, -4 }, { -2346, 10, -4 }, { -13456, 10, -4 }, { 2808, 10, -4 }, { -13549, 10, -4 }, { 11359, 10, -4 }, { 20418, 10, -4 }, { -5139, 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 "0000174600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 10801, 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 { 71145, 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 { "10219947 1 18411419488282080106", "10608611 8 18335136505729629309", "10980938 120 18411418414587689950", "11471102 20 18410570665152384941", "11615757 297 18272655657921962713", "12346645 6 18411699881079863742", "12654215 9 18334852767072934708", "13922767 16 18410007723783616848", "14251717 144 18411415111578653751", "14325111 11 18410572916084396173", "14415576 193 18408886226392300229", "15219456 202 18259707791707875763", "15442244 35 18268148647779459233", "15501101 241 18259984859879336004", "17834072 33 18342450461768071815", "18186145 218 18273223014269242957", "200 152 18201430394587181423", "20279233 1 17822015302766905363", "20606313 2 18410572868760628124", "20645477 56 18187363208678208165", "20645477 70 18337667521188061519", "20871998 22 18054511305483916790", "21524375 3 18197780114044474350", "21639500 275 18340196483699182981", "21730867 7 18407477769034498317", "221490 88 18336551611253914355", "22854114 111 18410574006700264109", "23402655 69 18412823569157852197", "25 1 18408321103259234526", "3060560 45 18201442471713614278", "4990 188 17988373632331066366", "5104073 3 18409446981881210459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2803, 10, -1 }, { 804, 10, -2 }, { 218, 10, -2 }, { 79, 10, -2 }, { 719, 10, -2 }, { 13, 10, -2 }, { -18, 10, -2 }, { 106, 10, -2 }, { -2, 10, -2 }, { -171, 10, -2 }, { 8, 10, -2 }, { 54, 10, -2 }, { -1, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 546167, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1698, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 29, 57, 24, 13, 38, 10, 54, 55, 47, 19, 50, 49, 9, 53, 40, 31, 48, 27, 5, 56, 44, 11, 20, 21, 51, 16, 8, 39, 52, 6, 41, 17, 18, 28, 32, 30, 2, 42, 45, 1, 26, 36, 7, 34, 15, 14, 43, 46, 23, 22, 25, 33, 37, 35, 4, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 1.51", "10 -0.7", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "2 -0.56", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "28 0.5", "29 0.5", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.68", "7 -0.55", "8 -0.77", "9 -0.77" } }, { 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 { "14", "1 10 acceptor", "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 6 donor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "6 2 11 12 13 14 15 rings" } } }, count { heavy-atom 16, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }