PC-Compounds ::= { { id { id cid 70561393 }, 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 }, element { i, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16 }, aid2 { 17, 8, 14, 13, 15, 13, 6, 7, 11, 9, 18, 10, 19, 9, 10, 20, 21, 12, 22, 13, 23, 24, 25, 26, 16, 27, 28, 17 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, triple } }, stereo { planar { left 11, ltop 5, lbottom 22, right 12, rtop 23, rbottom 13, 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 }, conformers { { x { { -75408, 10, -4 }, { 55224, 10, -4 }, { -29849, 10, -4 }, { -20495, 10, -4 }, { 17973, 10, -4 }, { 19176, 10, -4 }, { 2929, 10, -3 }, { 43009, 10, -4 }, { 31692, 10, -4 }, { 41808, 10, -4 }, { 4925, 10, -4 }, { -695, 10, -3 }, { -19603, 10, -4 }, { 6637, 10, -3 }, { -42983, 10, -4 }, { -52979, 10, -4 }, { -612, 10, -2 }, { 10684, 10, -4 }, { 28538, 10, -4 }, { 32579, 10, -4 }, { 50176, 10, -4 }, { 507, 10, -3 }, { -7765, 10, -4 }, { 75263, 10, -4 }, { 67984, 10, -4 }, { 65458, 10, -4 }, { -44336, 10, -4 }, { -44072, 10, -4 } }, y { { 2537, 10, -3 }, { 13619, 10, -4 }, { -3416, 10, -4 }, { -24501, 10, -4 }, { -4682, 10, -4 }, { 8813, 10, -4 }, { -12024, 10, -4 }, { 7618, 10, -4 }, { 14963, 10, -4 }, { -5876, 10, -4 }, { -11096, 10, -4 }, { -4661, 10, -4 }, { -12343, 10, -4 }, { 5522, 10, -4 }, { -911, 10, -3 }, { 1538, 10, -4 }, { 10266, 10, -4 }, { 14874, 10, -4 }, { -2255, 10, -3 }, { 25466, 10, -4 }, { -12163, 10, -4 }, { -21962, 10, -4 }, { 612, 10, -3 }, { 11901, 10, -4 }, { -2625, 10, -4 }, { 1901, 10, -4 }, { -14868, 10, -4 }, { -15839, 10, -4 } }, z { { 2163, 10, -4 }, { -127, 10, -4 }, { -89, 10, -4 }, { -1377, 10, -4 }, { -78, 10, -3 }, { -4103, 10, -4 }, { 2766, 10, -4 }, { -334, 10, -4 }, { -388, 10, -3 }, { 2989, 10, -4 }, { -1029, 10, -4 }, { -499, 10, -4 }, { -727, 10, -4 }, { 3589, 10, -4 }, { -205, 10, -4 }, { 523, 10, -4 }, { 1122, 10, -4 }, { -7119, 10, -4 }, { 5395, 10, -4 }, { -6522, 10, -4 }, { 5833, 10, -4 }, { -1575, 10, -4 }, { 308, 10, -4 }, { 3222, 10, -4 }, { -3551, 10, -4 }, { 13886, 10, -4 }, { -9432, 10, -4 }, { 8376, 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 "0434AE7100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 451403, 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 { 20297, 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 { "10354089 29 18113901580513061858", "11089746 13 18130220553361744884", "117890 112 18412825781007792209", "12236239 1 18341048605506225222", "13167372 99 18338517439650305841", "13668630 136 8646773300337864441", "13785724 45 17688868640468629979", "14123256 34 7925909296881830761", "14251764 18 18260829311143656839", "14729087 3 18201716262540294297", "15048467 5 18412262831128301921", "15238133 3 18187937200116873948", "15501527 16 18409167706212558629", "15778101 99 18411421713766125455", "20281389 69 18188210906278499877", "20526848 3 18411703162852011921", "20621476 66 18411703175557357853", "20621476 8 18412829058199721054", "21150785 3 14549014390623638145", "212847 35 18341891887589694523", "21421861 104 17749937874527982458", "22288116 15 17417514892578510925", "23402539 116 18201996680975928334", "23402655 69 18340203085238126694", "270888 7 18339643331489498657", "2838139 119 18342453768713859773", "300161 21 18201998850098111634", "312425 54 16660370255957549745", "3545911 37 18410575119297357758", "465052 167 11025806383718217537", "5104073 3 18041553753896759114", "59682541 35 18261407633629491953", "59682541 52 17059505027642666606", "77188 2 17185877191341633287", "8272917 22 18410856529871171318", "999808 66 11599707516667470349" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34418, 10, -2 }, { 1943, 10, -2 }, { 216, 10, -2 }, { 67, 10, -2 }, { 1943, 10, -2 }, { 18, 10, -2 }, { -1, 10, -2 }, { 1502, 10, -2 }, { -212, 10, -2 }, { 232, 10, -2 }, { 3, 10, -2 }, { 3, 10, -2 }, { 8, 10, -2 }, { -47, 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 { 681641, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 207, 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 { 1, 55, 8, 73, 61, 5, 19, 88, 41, 38, 62, 50, 67, 58, 36, 71, 28, 86, 44, 76, 46, 39, 80, 16, 51, 57, 60, 9, 59, 69, 7, 27, 15, 87, 83, 32, 75, 3, 13, 14, 29, 54, 82, 65, 11, 53, 43, 12, 24, 79, 40, 31, 20, 52, 4, 26, 84, 81, 35, 17, 23, 25, 74, 45, 47, 77, 37, 49, 63, 18, 22, 34, 10, 21, 2, 48, 56, 66, 6, 78, 30, 33, 85, 42, 68, 64, 70, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.01", "10 -0.15", "11 -0.18", "12 -0.14", "13 0.71", "14 0.28", "15 0.48", "16 -0.2", "17 0.01", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 -0.43", "4 -0.57", "5 0.03", "6 -0.15", "7 -0.15", "8 0.08", "9 -0.15" } }, { 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 { 5, 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 { "4", "1 1 hydrophobe", "1 2 acceptor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 17, 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 1 } } }