PC-Compounds ::= { { id { id cid 60285940 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 4, 8, 19, 12, 20, 10, 6, 10, 22, 9, 11, 10, 12, 15, 9, 13, 21, 14, 23, 16, 14, 24, 25, 17, 26, 18, 27, 18, 28, 29, 30, 31, 32, 33, 34, 35 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 4, top 8, bottom 19, below -1, 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 }, conformers { { x { { 5091, 10, -3 }, { -33205, 10, -4 }, { -12069, 10, -4 }, { 44935, 10, -4 }, { 475, 10, -4 }, { 13711, 10, -4 }, { -23521, 10, -4 }, { 37316, 10, -4 }, { 24283, 10, -4 }, { -11345, 10, -4 }, { 16171, 10, -4 }, { -34046, 10, -4 }, { 39776, 10, -4 }, { 29203, 10, -4 }, { -24567, 10, -4 }, { -45619, 10, -4 }, { -36141, 10, -4 }, { -46667, 10, -4 }, { 54847, 10, -4 }, { -44447, 10, -4 }, { 22248, 10, -4 }, { -391, 10, -4 }, { 853, 10, -3 }, { 49876, 10, -4 }, { 31133, 10, -4 }, { -16478, 10, -4 }, { -54194, 10, -4 }, { -36962, 10, -4 }, { -55675, 10, -4 }, { 62889, 10, -4 }, { 58201, 10, -4 }, { 46064, 10, -4 }, { -53387, 10, -4 }, { -46165, 10, -4 }, { -42056, 10, -4 } }, y { { -8619, 10, -4 }, { 13983, 10, -4 }, { 16451, 10, -4 }, { -18802, 10, -4 }, { -981, 10, -4 }, { 4041, 10, -4 }, { -265, 10, -3 }, { 1284, 10, -4 }, { -3663, 10, -4 }, { 518, 10, -3 }, { 16693, 10, -4 }, { 1997, 10, -4 }, { 13935, 10, -4 }, { 2164, 10, -3 }, { -14956, 10, -4 }, { -5661, 10, -4 }, { -22616, 10, -4 }, { -17969, 10, -4 }, { -17213, 10, -4 }, { 17924, 10, -4 }, { -13534, 10, -4 }, { -10276, 10, -4 }, { 23242, 10, -4 }, { 17926, 10, -4 }, { 31489, 10, -4 }, { -18701, 10, -4 }, { -2715, 10, -4 }, { -32193, 10, -4 }, { -23942, 10, -4 }, { -24344, 10, -4 }, { -9972, 10, -4 }, { -22592, 10, -4 }, { 1933, 10, -3 }, { 11047, 10, -4 }, { 27676, 10, -4 } }, z { { 8695, 10, -4 }, { 1022, 10, -3 }, { -10821, 10, -4 }, { 18001, 10, -4 }, { -1366, 10, -4 }, { -1866, 10, -4 }, { -4098, 10, -4 }, { 2481, 10, -4 }, { 2975, 10, -4 }, { -5683, 10, -4 }, { -7201, 10, -4 }, { 3787, 10, -4 }, { -2853, 10, -4 }, { -7695, 10, -4 }, { -10581, 10, -4 }, { 5189, 10, -4 }, { -9178, 10, -4 }, { -1294, 10, -4 }, { -677, 10, -3 }, { 18058, 10, -4 }, { 706, 10, -3 }, { 2696, 10, -4 }, { -11138, 10, -4 }, { -3309, 10, -4 }, { -11848, 10, -4 }, { -16803, 10, -4 }, { 11138, 10, -4 }, { -14234, 10, -4 }, { -211, 10, -4 }, { -4805, 10, -4 }, { -14233, 10, -4 }, { -10422, 10, -4 }, { 11887, 10, -4 }, { 26409, 10, -4 }, { 22431, 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 "0397E3F400000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 70417, 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 { 30448, 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 { "10912923 1 18411422846888574376", "11405975 8 18343867705779654320", "12107183 9 18197506116532265712", "12236239 1 18409450327950766547", "12553582 1 18114175299037493802", "12596602 18 18131347514747866194", "12633257 1 18411985723748307069", "12839892 36 18131630101414822175", "12916754 54 18335416902374065301", "13103583 49 18341614763668231240", "13167823 11 18411699919608196062", "13533116 47 18264770033394401651", "13583140 156 16486966280618324590", "13675066 3 17203890747487755822", "14420673 8 18128266579792937902", "14739800 52 17701815707918721640", "14849402 71 18196930201112659008", "15238133 3 17632025147526369536", "15537594 2 18115029598097686234", "17780758 139 18201993288225980194", "17818456 19 18129951057228346608", "17857418 61 18261664931043068746", "17870717 6 14056716834026322491", "1813 80 17895203177219498902", "19050596 39 18342458170469476725", "19377110 9 18339354288263500160", "19422 9 18411702131421271717", "200 152 18260822756717666693", "20028762 73 18411973693962636174", "20281475 54 18410852204664407380", "20554085 129 17273690958840174217", "20645477 56 14333127494085597040", "20645477 70 17458614662197787730", "21065198 48 18341054102689882717", "22646028 1 18409726304641435654", "22950370 63 18335986372673443214", "23175994 123 16370725963518287493", "23503953 91 18272090469953191032", "235170 7 14490471942027797706", "23522609 53 18118715199908441628", "23557571 272 17131287829789488341", "23559900 14 17386006238630651420", "23596394 208 15647320923659273146", "312423 11 18335708277239830740", "3286 77 18200868594867590721", "351380 3 18260828172893408186", "4214541 1 18343586235192843325", "5104073 3 18412544331626994672", "5281201 14 17240193361577893276", "559249 180 18410570652768720807", "573450 72 18272932738973030243", "5924683 9 17274528932270855391", "633830 44 16805319998284957676", "7064713 232 18202562860702609827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39285, 10, -2 }, { 128, 10, -1 }, { 238, 10, -2 }, { 127, 10, -2 }, { 422, 10, -2 }, { 6, 10, -2 }, { -4, 10, -1 }, { 489, 10, -2 }, { -338, 10, -2 }, { -29, 10, -2 }, { 15, 10, -2 }, { -6, 10, -2 }, { -8, 10, -2 }, { -245, 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 { 819972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2242, 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 { 9, 6, 43, 49, 18, 53, 46, 28, 40, 30, 31, 23, 52, 15, 42, 5, 21, 12, 47, 38, 41, 16, 34, 37, 25, 19, 50, 51, 29, 39, 48, 17, 10, 24, 20, 45, 35, 26, 8, 32, 44, 33, 36, 14, 1, 22, 27, 7, 11, 2, 13, 3, 4 } } } } }, 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 0.24", "10 0.54", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.36", "20 0.28", "21 0.15", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.5", "5 -0.55", "6 0.12", "7 0.09", "8 0.06", "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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 6 8 9 11 13 14 rings", "6 7 12 15 16 17 18 rings" } } }, count { heavy-atom 20, 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 2 } } }