PC-Compounds ::= { { id { id cid 54693069 }, 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 }, element { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21 }, aid2 { 8, 10, 33, 9, 5, 7, 9, 6, 8, 12, 13, 14, 15, 10, 11, 11, 22, 16, 23, 17, 24, 18, 25, 19, 26, 20, 27, 20, 28, 21, 29, 21, 30, 31, 32 }, order { single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 30274, 10, -4 }, { 4528, 10, -3 }, { 8485, 10, -4 }, { 3965, 10, -4 }, { 947, 10, -3 }, { 509, 10, -4 }, { -10243, 10, -4 }, { 22884, 10, -4 }, { 12284, 10, -4 }, { 31737, 10, -4 }, { 26939, 10, -4 }, { -3538, 10, -4 }, { -3862, 10, -4 }, { -17872, 10, -4 }, { -16348, 10, -4 }, { -11957, 10, -4 }, { -12281, 10, -4 }, { -31606, 10, -4 }, { -30081, 10, -4 }, { -16328, 10, -4 }, { -37711, 10, -4 }, { 33452, 10, -4 }, { -221, 10, -4 }, { -718, 10, -4 }, { -1327, 10, -3 }, { -10565, 10, -4 }, { -15111, 10, -4 }, { -15667, 10, -4 }, { -37529, 10, -4 }, { -34839, 10, -4 }, { -2288, 10, -3 }, { -48401, 10, -4 }, { 50023, 10, -4 } }, y { { -20622, 10, -4 }, { 3979, 10, -4 }, { 33165, 10, -4 }, { 10016, 10, -4 }, { -3024, 10, -4 }, { -1482, 10, -3 }, { 12521, 10, -4 }, { -4838, 10, -4 }, { 21443, 10, -4 }, { 6592, 10, -4 }, { 1904, 10, -3 }, { -19476, 10, -4 }, { -21246, 10, -4 }, { 8221, 10, -4 }, { 19243, 10, -4 }, { -30559, 10, -4 }, { -32329, 10, -4 }, { 10644, 10, -4 }, { 21667, 10, -4 }, { -36986, 10, -4 }, { 17368, 10, -4 }, { 27709, 10, -4 }, { -14567, 10, -4 }, { -17813, 10, -4 }, { 3399, 10, -4 }, { 22566, 10, -4 }, { -34184, 10, -4 }, { -37346, 10, -4 }, { 7391, 10, -4 }, { 26883, 10, -4 }, { -45618, 10, -4 }, { 19271, 10, -4 }, { 12471, 10, -4 } }, z { { -287, 10, -4 }, { -958, 10, -4 }, { 436, 10, -4 }, { -264, 10, -4 }, { -657, 10, -4 }, { 331, 10, -4 }, { -541, 10, -4 }, { -705, 10, -4 }, { 264, 10, -4 }, { -567, 10, -4 }, { 52, 10, -4 }, { 12841, 10, -4 }, { -11251, 10, -4 }, { -11398, 10, -4 }, { 10046, 10, -4 }, { 1377, 10, -3 }, { -10324, 10, -4 }, { -11669, 10, -4 }, { 9776, 10, -4 }, { 2187, 10, -4 }, { -1082, 10, -4 }, { 241, 10, -4 }, { 21958, 10, -4 }, { -21077, 10, -4 }, { -19969, 10, -4 }, { 18629, 10, -4 }, { 2351, 10, -3 }, { -19341, 10, -4 }, { -20171, 10, -4 }, { 18029, 10, -4 }, { 2909, 10, -4 }, { -13, 10, -2 }, { -767, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03428CCD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 85395, 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 { "10382601 240 17623302571712126161", "104564 63 17905055002983114453", "10906281 52 18127704742689141974", "10967382 1 18339359652429394836", "1100329 8 18264197024712437010", "11421498 54 17559119757636600193", "11578080 2 16986300857767810371", "116883 192 18123189270896536910", "12553582 1 17186723264899864044", "12788726 201 18120083146385023450", "13140716 1 17979074117169675168", "13965767 371 16262664568718021297", "14178342 30 18267571585091336080", "14790565 3 18123765149313994388", "15209289 33 18053666867457561342", "15309172 13 18336548205307886285", "16945 1 18340480191974335556", "17138139 8 17913171469856393319", "17357779 13 17761765573941164367", "19591789 44 18266178331469187111", "20028762 73 18201152157911090215", "20645477 70 18049434843334857781", "20739085 24 17976564722788536552", "21041028 32 17905334283374253931", "21197605 99 18266759029293365875", "21524375 3 18336544919536117863", "21731516 1 16752412285299556219", "22182313 1 18058187157886935934", "2334 1 18411135801286305852", "23419403 2 12415836376558651765", "23558518 356 17971469856398236720", "23559900 14 18342458150155475580", "238 59 17683484439516689997", "2748010 2 18265915591203027738", "283562 15 17904201782513750760", "3060560 45 18262790744855289413", "350125 39 17905052800156125448", "352729 6 18342182201762327828", "5364581 5 15524015844139505059", "589210 1 18264768946714876148", "70251023 43 17981886655535766950", "7364860 26 17692251833419478687", "81228 2 17972594665256467281", "8272917 22 18051697638322985661", "9981440 41 17412147187642451864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41732, 10, -2 }, { 536, 10, -2 }, { 459, 10, -2 }, { 113, 10, -2 }, { 115, 10, -2 }, { 339, 10, -2 }, { -6, 10, -2 }, { -354, 10, -2 }, { 33, 10, -2 }, { -86, 10, -2 }, { -52, 10, -2 }, { -7, 10, -1 }, { 52, 10, -2 }, { -16, 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 { 91034, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2252, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 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 { "33", "1 -0.14", "10 0.08", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "4 -0.29", "5 0.08", "6 0.03", "7 0.12", "8 0.14", "9 0.62" } }, { 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 { 2, 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 2 donor", "1 3 acceptor", "6 4 5 8 9 10 11 rings", "6 6 12 13 16 17 20 rings", "6 7 14 15 18 19 21 rings" } } }, count { heavy-atom 21, 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 3 } } }