PC-Compounds ::= { { id { id cid 70846667 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 19, 45, 19, 4, 5, 8, 20, 7, 10, 21, 6, 22, 23, 9, 11, 24, 12, 25, 26, 13, 14, 15, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 16, 38, 17, 39, 40, 41, 42, 18, 43, 18, 44, 19 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 20, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 10, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 11, below 24, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 48896, 10, -4 }, { 49861, 10, -4 }, { -13987, 10, -4 }, { -18417, 10, -4 }, { -21385, 10, -4 }, { -19237, 10, -4 }, { -33706, 10, -4 }, { 1115, 10, -4 }, { -23585, 10, -4 }, { -11954, 10, -4 }, { -26808, 10, -4 }, { -40829, 10, -4 }, { 7506, 10, -4 }, { 8554, 10, -4 }, { -21707, 10, -4 }, { 21335, 10, -4 }, { 22384, 10, -4 }, { 28774, 10, -4 }, { 43193, 10, -4 }, { -17493, 10, -4 }, { -1461, 10, -3 }, { -32188, 10, -4 }, { -18456, 10, -4 }, { -857, 10, -3 }, { -38134, 10, -4 }, { -35708, 10, -4 }, { -34104, 10, -4 }, { -17766, 10, -4 }, { -13937, 10, -4 }, { -1097, 10, -4 }, { -15756, 10, -4 }, { -24112, 10, -4 }, { -24359, 10, -4 }, { -37644, 10, -4 }, { -372, 10, -2 }, { -39713, 10, -4 }, { -5155, 10, -3 }, { 1874, 10, -4 }, { 3735, 10, -4 }, { -11435, 10, -4 }, { -23788, 10, -4 }, { -28534, 10, -4 }, { 26126, 10, -4 }, { 27787, 10, -4 }, { 58616, 10, -4 } }, y { { -896, 10, -4 }, { 4568, 10, -4 }, { -6153, 10, -4 }, { -20905, 10, -4 }, { 4002, 10, -4 }, { 18988, 10, -4 }, { -22922, 10, -4 }, { -4182, 10, -4 }, { 22347, 10, -4 }, { -30734, 10, -4 }, { 27479, 10, -4 }, { -19823, 10, -4 }, { -502, 10, -4 }, { -6056, 10, -4 }, { 36987, 10, -4 }, { 1304, 10, -4 }, { -4251, 10, -4 }, { -57, 10, -3 }, { 132, 10, -3 }, { -4237, 10, -4 }, { -23586, 10, -4 }, { 2328, 10, -4 }, { 2237, 10, -4 }, { 21323, 10, -4 }, { -17155, 10, -4 }, { -33419, 10, -4 }, { 19609, 10, -4 }, { 16455, 10, -4 }, { -27916, 10, -4 }, { -31159, 10, -4 }, { -40887, 10, -4 }, { 24538, 10, -4 }, { 38096, 10, -4 }, { 26333, 10, -4 }, { -26096, 10, -4 }, { -9334, 10, -4 }, { -21778, 10, -4 }, { 967, 10, -4 }, { -8921, 10, -4 }, { 40249, 10, -4 }, { 38404, 10, -4 }, { 43485, 10, -4 }, { 4166, 10, -4 }, { -5812, 10, -4 }, { 406, 10, -4 } }, z { { 11505, 10, -4 }, { -10538, 10, -4 }, { 118, 10, -4 }, { 3099, 10, -4 }, { 9256, 10, -4 }, { 5862, 10, -4 }, { 3806, 10, -4 }, { -84, 10, -4 }, { -8545, 10, -4 }, { -6794, 10, -4 }, { 16164, 10, -4 }, { -9312, 10, -4 }, { -11926, 10, -4 }, { 11565, 10, -4 }, { -12311, 10, -4 }, { -12116, 10, -4 }, { 11374, 10, -4 }, { -465, 10, -4 }, { -657, 10, -4 }, { -10101, 10, -4 }, { 13054, 10, -4 }, { 8768, 10, -4 }, { 19687, 10, -4 }, { 6913, 10, -4 }, { 11983, 10, -4 }, { 6333, 10, -4 }, { -10011, 10, -4 }, { -15691, 10, -4 }, { -17185, 10, -4 }, { -5458, 10, -4 }, { -5234, 10, -4 }, { 26366, 10, -4 }, { 15156, 10, -4 }, { 15062, 10, -4 }, { -17501, 10, -4 }, { -12188, 10, -4 }, { -8214, 10, -4 }, { -211, 10, -2 }, { 20872, 10, -4 }, { -10405, 10, -4 }, { -22967, 10, -4 }, { -676, 10, -3 }, { -21442, 10, -4 }, { 20669, 10, -4 }, { 11268, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043908CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 45963, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 51338, 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 { "10165383 225 17549867345450069733", "11045515 52 17896880057285418405", "11833330 49 18336541737260867537", "12236239 1 17967811691013180811", "12500047 106 18340767036140265986", "12788726 201 18261097587412002467", "13296909 8 18335136492528151340", "13583140 156 17988059146584144538", "13681431 1 17763735894994711959", "14181834 199 17409920762853856959", "14614273 12 18340775840875963859", "16752209 62 18337657690087100483", "17357779 13 18058716031337598487", "1741750 31 18270121197467450728", "200 152 17749666410624360771", "20510252 161 18413670222986132659", "20600515 1 17843417420955384027", "20645477 56 18341622477371472528", "21524375 3 18118975693652730993", "22112679 90 18191327037641612373", "22907989 373 18413100658856811845", "23402539 116 18271522095851908775", "23419403 2 17913463995599832925", "23493267 7 18059300868412900098", "23557571 272 18059308616249058756", "23559900 14 18198059394857496674", "266924 87 18341323401988496423", "3268164 11 18343298180072949917", "350125 39 17979931414829163923", "59755656 520 18127701426373074033", "6049 1 17917705846771059072", "6442390 28 17769682831530861609", "68521 5 18409443726274906775", "7615 1 18041009478735395068", "81228 2 18339655515783969595", "9862522 239 17897162425109346580" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37927, 10, -2 }, { 781, 10, -2 }, { 355, 10, -2 }, { 142, 10, -2 }, { 979, 10, -2 }, { 158, 10, -2 }, { 8, 10, -2 }, { -18, 10, -2 }, { -19, 10, -2 }, { -618, 10, -2 }, { -71, 10, -2 }, { -6, 10, -2 }, { 59, 10, -2 }, { -54, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 757741, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 225, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 105, 83, 70, 120, 95, 124, 131, 136, 85, 121, 99, 23, 89, 63, 88, 44, 92, 25, 86, 49, 113, 110, 119, 33, 101, 82, 129, 77, 128, 34, 91, 84, 79, 134, 106, 133, 18, 122, 132, 30, 72, 111, 19, 35, 32, 127, 102, 40, 73, 76, 50, 96, 46, 117, 125, 24, 80, 29, 78, 4, 93, 123, 64, 112, 69, 53, 90, 114, 5, 55, 75, 58, 135, 62, 87, 97, 126, 59, 81, 103, 11, 104, 37, 27, 74, 109, 31, 100, 67, 66, 43, 47, 130, 26, 60, 6, 38, 57, 56, 71, 108, 116, 8, 107, 20, 51, 16, 17, 61, 41, 54, 9, 45, 28, 22, 10, 42, 98, 52, 21, 39, 36, 65, 15, 14, 118, 12, 48, 94, 115, 2, 68, 13, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "15", "1 -0.65", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 0.63", "2 -0.57", "3 0.14", "38 0.15", "39 0.15", "43 0.15", "44 0.15", "45 0.5", "8 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 10 hydrophobe", "1 11 hydrophobe", "1 12 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "3 1 2 19 anion", "3 3 4 7 hydrophobe", "3 5 6 9 hydrophobe", "6 8 13 14 16 17 18 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }