PC-Compounds ::= { { id { id cid 70503939 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23 }, aid2 { 7, 17, 10, 19, 16, 21, 19, 6, 7, 8, 11, 12, 9, 13, 24, 10, 25, 13, 14, 26, 15, 27, 28, 16, 29, 16, 30, 18, 31, 32, 33, 34, 35, 20, 22, 23, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -5564, 10, -4 }, { 35519, 10, -4 }, { -60986, 10, -4 }, { 38359, 10, -4 }, { -5579, 10, -4 }, { -19899, 10, -4 }, { 1129, 10, -4 }, { 1524, 10, -4 }, { 14941, 10, -4 }, { 22043, 10, -4 }, { -28467, 10, -4 }, { -2514, 10, -3 }, { 15334, 10, -4 }, { -42275, 10, -4 }, { -38947, 10, -4 }, { -47514, 10, -4 }, { -174, 10, -3 }, { -1373, 10, -3 }, { 43049, 10, -4 }, { 57745, 10, -4 }, { -69167, 10, -4 }, { 66595, 10, -4 }, { 6277, 10, -3 }, { -3539, 10, -4 }, { 20244, 10, -4 }, { -24536, 10, -4 }, { -186, 10, -2 }, { 20808, 10, -4 }, { -48351, 10, -4 }, { -42971, 10, -4 }, { 1898, 10, -4 }, { 6265, 10, -4 }, { -17581, 10, -4 }, { -21874, 10, -4 }, { -11117, 10, -4 }, { -79584, 10, -4 }, { -67417, 10, -4 }, { -68016, 10, -4 }, { 64855, 10, -4 }, { 77217, 10, -4 }, { 64572, 10, -4 }, { 735, 10, -2 }, { 56553, 10, -4 } }, y { { -18143, 10, -4 }, { 5879, 10, -4 }, { 4321, 10, -4 }, { -888, 10, -4 }, { 4834, 10, -4 }, { 4684, 10, -4 }, { -6546, 10, -4 }, { 16564, 10, -4 }, { -6196, 10, -4 }, { 5533, 10, -4 }, { 813, 10, -3 }, { 1111, 10, -4 }, { 16915, 10, -4 }, { 8005, 10, -4 }, { 986, 10, -4 }, { 4433, 10, -4 }, { -2963, 10, -3 }, { -38746, 10, -4 }, { 2328, 10, -4 }, { 2864, 10, -4 }, { 7953, 10, -4 }, { -789, 10, -4 }, { 6399, 10, -4 }, { 25533, 10, -4 }, { -14985, 10, -4 }, { 10936, 10, -4 }, { -1613, 10, -4 }, { 26086, 10, -4 }, { 10791, 10, -4 }, { -1808, 10, -4 }, { -26781, 10, -4 }, { -3488, 10, -3 }, { -41719, 10, -4 }, { -33569, 10, -4 }, { -47742, 10, -4 }, { 7314, 10, -4 }, { 18322, 10, -4 }, { 916, 10, -4 }, { 5971, 10, -4 }, { -178, 10, -4 }, { -11042, 10, -4 }, { 6715, 10, -4 }, { 9073, 10, -4 } }, z { { 8689, 10, -4 }, { 7346, 10, -4 }, { -6289, 10, -4 }, { -14759, 10, -4 }, { 1624, 10, -4 }, { -419, 10, -4 }, { 6103, 10, -4 }, { -932, 10, -4 }, { 8025, 10, -4 }, { 547, 10, -3 }, { 10035, 10, -4 }, { -12842, 10, -4 }, { 991, 10, -4 }, { 8065, 10, -4 }, { -14813, 10, -4 }, { -4359, 10, -4 }, { 1159, 10, -4 }, { -357, 10, -4 }, { -3911, 10, -4 }, { -134, 10, -3 }, { 4824, 10, -4 }, { -1289, 10, -3 }, { 10582, 10, -4 }, { -4426, 10, -4 }, { 11607, 10, -4 }, { 19779, 10, -4 }, { -21093, 10, -4 }, { -1012, 10, -4 }, { 16607, 10, -4 }, { -24512, 10, -4 }, { -8792, 10, -4 }, { 6483, 10, -4 }, { 9453, 10, -4 }, { -5533, 10, -4 }, { -5998, 10, -4 }, { 1514, 10, -4 }, { 7889, 10, -4 }, { 13138, 10, -4 }, { -21327, 10, -4 }, { -10294, 10, -4 }, { -16162, 10, -4 }, { 1221, 10, -3 }, { 19051, 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 "0433CE0300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 87248, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25373, 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 { "10906281 52 18129397011053528212", "11036077 3 18411983555349147599", "11315181 36 15267342946156993865", "11578080 2 17984695890548723568", "11796584 16 15482669099917097373", "12236239 1 17989203750920709937", "12516196 113 9439400233342546393", "12643181 29 18411705383825065718", "13288520 33 16559031588728940909", "13533116 47 18341331077453626650", "13540713 4 18054510476765803368", "14790565 3 18266742389735433928", "14911166 2 18408884049102564560", "15048467 5 14345797149456011180", "15099037 51 18408040732252759540", "15131766 46 15286791181677198414", "15183329 4 17131837538505935556", "15849732 13 17676211281788933606", "18006028 8 10087639299488333515", "18681886 176 18337104661655819889", "200 152 12895074011582711712", "21033650 10 17344099353861125872", "21267235 1 18131634504536690457", "21307412 95 18129682841364526214", "21344244 181 18059023799677782782", "21781051 124 18041861561297316914", "22224240 67 18334856126259521843", "23402539 116 18273493472713147480", "23536379 177 16702303442627442648", "23559900 14 16271630278371754817", "23569943 247 17914627051105768894", "23576562 1 17896045523153611133", "26918003 58 13183018535848564636", "283562 15 18270403771850937424", "3004659 81 16845297116691132556", "3178227 256 18334022696240225417", "335352 9 18409167731871716212", "340366 18 18115031921553440636", "347723 3 18410009931639660072", "34797466 226 15936418814316442854", "3759504 43 17385725820020964210", "404807 14 15190264793306485246", "4073 2 18130783525481008186", "4325135 7 17022621988332040247", "5486654 2 18410013229968633057", "59755656 215 17846218817616277277", "59755656 520 18410569596127885215", "6669772 16 18409450245962377046", "69474 34 8214134149373401038", "8272917 22 18267864996187837083" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 1503, 10, -2 }, { 227, 10, -2 }, { 12, 10, -1 }, { 591, 10, -2 }, { 356, 10, -2 }, { 27, 10, -2 }, { -539, 10, -2 }, { 214, 10, -2 }, { -11, 10, -1 }, { -28, 10, -2 }, { 23, 10, -2 }, { -5, 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 { 953272, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2514, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 34, 16, 37, 12, 40, 35, 32, 6, 15, 19, 41, 33, 13, 3, 38, 25, 11, 26, 21, 4, 23, 36, 24, 22, 20, 27, 18, 39, 30, 7, 14, 5, 9, 17, 31, 28, 10, 8, 29, 2 } } } } }, 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 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.28", "19 0.71", "2 -0.23", "20 -0.12", "21 0.28", "22 0.14", "23 -0.3", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.57", "42 0.15", "43 0.15", "7 0.08", "8 -0.15", "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 { 7, 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 { "5", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "6 5 7 8 9 10 13 rings", "6 6 11 12 14 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }