PC-Compounds ::= { { id { id cid 11729961 }, 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 }, element { br, br, p, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 5, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 8, 17, 4, 5, 6, 8, 9, 10, 18, 21, 11, 22, 13, 14, 23, 15, 16, 24, 12, 17, 18, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 19, 20, 20, 38, 39, 40, 41, 42 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 3, bottom 11, below 22, 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 }, conformers { { x { { -402, 10, -3 }, { 12039, 10, -4 }, { -13013, 10, -4 }, { -27575, 10, -4 }, { -8683, 10, -4 }, { -12894, 10, -4 }, { 38707, 10, -4 }, { -1859, 10, -4 }, { -33715, 10, -4 }, { -15652, 10, -4 }, { 12863, 10, -4 }, { 18991, 10, -4 }, { -47211, 10, -4 }, { -35051, 10, -4 }, { -9483, 10, -4 }, { -30391, 10, -4 }, { 20094, 10, -4 }, { 326, 10, -2 }, { 33702, 10, -4 }, { 39956, 10, -4 }, { 30596, 10, -4 }, { -5782, 10, -4 }, { -27554, 10, -4 }, { -14522, 10, -4 }, { 13138, 10, -4 }, { -52195, 10, -4 }, { -45973, 10, -4 }, { -53767, 10, -4 }, { -39197, 10, -4 }, { -25353, 10, -4 }, { -41533, 10, -4 }, { -9911, 10, -4 }, { 1092, 10, -4 }, { -14583, 10, -4 }, { -31826, 10, -4 }, { -35477, 10, -4 }, { -35531, 10, -4 }, { 39599, 10, -4 }, { 5056, 10, -3 }, { 37072, 10, -4 }, { 22754, 10, -4 }, { 26615, 10, -4 } }, y { { -6462, 10, -4 }, { -37493, 10, -4 }, { 499, 10, -4 }, { -1465, 10, -4 }, { 15553, 10, -4 }, { -1968, 10, -4 }, { 16643, 10, -4 }, { -9881, 10, -4 }, { -14218, 10, -4 }, { 26453, 10, -4 }, { -9099, 10, -4 }, { 3335, 10, -4 }, { -12954, 10, -4 }, { -19809, 10, -4 }, { 39483, 10, -4 }, { 25463, 10, -4 }, { -20372, 10, -4 }, { 4507, 10, -4 }, { -192, 10, -2 }, { -6759, 10, -4 }, { 27744, 10, -4 }, { -19977, 10, -4 }, { -2097, 10, -3 }, { 25956, 10, -4 }, { 11813, 10, -4 }, { -22657, 10, -4 }, { -8754, 10, -4 }, { -6102, 10, -4 }, { -12366, 10, -4 }, { -22983, 10, -4 }, { -28636, 10, -4 }, { 4017, 10, -3 }, { 39964, 10, -4 }, { 48165, 10, -4 }, { 23156, 10, -4 }, { 17852, 10, -4 }, { 34899, 10, -4 }, { -27866, 10, -4 }, { -5906, 10, -4 }, { 36573, 10, -4 }, { 29672, 10, -4 }, { 26562, 10, -4 } }, z { { 24411, 10, -4 }, { -2899, 10, -4 }, { -4267, 10, -4 }, { 2546, 10, -4 }, { -82, 10, -4 }, { -19087, 10, -4 }, { 916, 10, -4 }, { 518, 10, -3 }, { 3152, 10, -4 }, { -5865, 10, -4 }, { 2038, 10, -4 }, { 2911, 10, -4 }, { 10053, 10, -4 }, { -10931, 10, -4 }, { -101, 10, -3 }, { -2238, 10, -4 }, { -1611, 10, -4 }, { 83, 10, -4 }, { -4439, 10, -4 }, { -3592, 10, -4 }, { 4729, 10, -4 }, { 4219, 10, -4 }, { 9159, 10, -4 }, { -16754, 10, -4 }, { 6132, 10, -4 }, { 10912, 10, -4 }, { 20093, 10, -4 }, { 4566, 10, -4 }, { -17813, 10, -4 }, { -1487, 10, -3 }, { -1104, 10, -3 }, { 9915, 10, -4 }, { -3784, 10, -4 }, { -529, 10, -3 }, { 837, 10, -3 }, { -8225, 10, -4 }, { -4385, 10, -4 }, { -7318, 10, -4 }, { -5805, 10, -4 }, { 4869, 10, -4 }, { -2658, 10, -4 }, { 14864, 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 "00B2FC2900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 538184, 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 { 35523, 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 { "10366900 7 18187662309667951610", "10608611 8 18337953394221527180", "10616163 171 18339080367691170791", "12293681 4 17762058735929926234", "12403259 226 18410855443512782138", "12403260 363 18335691755012475706", "12553582 1 18410284852802517835", "13140716 1 18339070476850980080", "14178342 30 18120637055696199682", "14223421 5 18410293566736747389", "14251757 5 17331134793066896942", "14787075 74 17752205247539407515", "14790565 3 17977677724866631509", "15375462 6 18411419501029851622", "16945 1 18122339082236091272", "19930381 70 18266737076691947024", "20775438 99 17620419811423108189", "21524375 3 17538289431969174865", "221490 88 18339084787613243406", "23227448 37 18338232640020917453", "23402539 116 18113615673030160850", "23419403 2 17535166054774370421", "23557571 272 18334864891607485759", "23558518 356 18114750334570060592", "23559900 14 18266451014621261170", "3286 77 18260546689284577942", "350125 39 18411142433238011280", "59554788 170 18341058479403975950", "6287921 2 18409176531974934388", "7832392 63 18051687742422410452", "81228 2 17895772707084052465", "9709674 26 18124594184943229823" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42443, 10, -2 }, { 727, 10, -2 }, { 434, 10, -2 }, { 131, 10, -2 }, { 73, 10, -2 }, { 222, 10, -2 }, { -59, 10, -2 }, { -114, 10, -2 }, { 24, 10, -2 }, { 21, 10, -2 }, { 61, 10, -2 }, { 69, 10, -2 }, { -43, 10, -2 }, { 79, 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 { 810447, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2674, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 22, 15, 12, 30, 34, 27, 20, 35, 8, 17, 18, 31, 25, 28, 23, 26, 33, 16, 24, 21, 11, 9, 32, 6, 4, 5, 29, 19, 10, 7, 13, 14, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.23", "10 0.28", "11 -0.14", "12 -0.15", "17 0.11", "18 0.08", "19 -0.15", "2 -0.11", "20 -0.15", "21 0.28", "25 0.15", "3 1.24", "38 0.15", "39 0.15", "4 -0.55", "5 -0.55", "6 -0.7", "7 -0.36", "8 0.37", "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 { 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 { "7", "1 1 hydrophobe", "1 2 hydrophobe", "1 6 acceptor", "1 7 acceptor", "3 10 15 16 hydrophobe", "3 9 13 14 hydrophobe", "6 11 12 17 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }