PC-Compounds ::= { { id { id cid 45906746 }, 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 }, element { s, f, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 22, 22, 23 }, aid2 { 8, 10, 16, 21, 20, 34, 20, 8, 11, 8, 9, 12, 20, 24, 25, 11, 14, 15, 13, 26, 16, 17, 18, 27, 19, 28, 22, 21, 29, 19, 30, 31, 23, 23, 32, 33 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 8, lbottom 9, right 12, rtop 13, rbottom 26, parity same, type planar } }, 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 }, conformers { { x { { 18136, 10, -4 }, { -32165, 10, -4 }, { -28417, 10, -4 }, { 2502, 10, -3 }, { 13766, 10, -4 }, { 8149, 10, -4 }, { -785, 10, -4 }, { 7641, 10, -4 }, { 5675, 10, -4 }, { 24098, 10, -4 }, { 17543, 10, -4 }, { -1464, 10, -3 }, { -22646, 10, -4 }, { 33872, 10, -4 }, { 20908, 10, -4 }, { -31162, 10, -4 }, { -21719, 10, -4 }, { 37014, 10, -4 }, { 30629, 10, -4 }, { 14968, 10, -4 }, { -29308, 10, -4 }, { -38751, 10, -4 }, { -37823, 10, -4 }, { 11285, 10, -4 }, { -1823, 10, -4 }, { -20356, 10, -4 }, { 38898, 10, -4 }, { 15981, 10, -4 }, { -15261, 10, -4 }, { 4455, 10, -3 }, { 33203, 10, -4 }, { -45379, 10, -4 }, { -43729, 10, -4 }, { 31037, 10, -4 } }, y { { -803, 10, -4 }, { -15132, 10, -4 }, { 28611, 10, -4 }, { -42805, 10, -4 }, { -32893, 10, -4 }, { 1114, 10, -4 }, { -16875, 10, -4 }, { -5791, 10, -4 }, { -30353, 10, -4 }, { 11811, 10, -4 }, { 11247, 10, -4 }, { -16629, 10, -4 }, { -4668, 10, -4 }, { 21504, 10, -4 }, { 20734, 10, -4 }, { -4466, 10, -4 }, { 6508, 10, -4 }, { 30775, 10, -4 }, { 30414, 10, -4 }, { -35183, 10, -4 }, { 17884, 10, -4 }, { 6911, 10, -4 }, { 18085, 10, -4 }, { -29258, 10, -4 }, { -38188, 10, -4 }, { -25698, 10, -4 }, { 21846, 10, -4 }, { 20544, 10, -4 }, { 6534, 10, -4 }, { 38362, 10, -4 }, { 37707, 10, -4 }, { 7065, 10, -4 }, { 26944, 10, -4 }, { -46063, 10, -4 } }, z { { 1616, 10, -3 }, { -16467, 10, -4 }, { 1616, 10, -3 }, { 3929, 10, -4 }, { -13105, 10, -4 }, { -7543, 10, -4 }, { 6026, 10, -4 }, { 3608, 10, -4 }, { 9818, 10, -4 }, { 6027, 10, -4 }, { -6311, 10, -4 }, { 559, 10, -3 }, { 2645, 10, -4 }, { 8796, 10, -4 }, { -16209, 10, -4 }, { -8401, 10, -4 }, { 10939, 10, -4 }, { -1173, 10, -4 }, { -1352, 10, -3 }, { -115, 10, -3 }, { 819, 10, -3 }, { -11152, 10, -4 }, { -2858, 10, -4 }, { 19167, 10, -4 }, { 11402, 10, -4 }, { 7396, 10, -4 }, { 18413, 10, -4 }, { -25889, 10, -4 }, { 19683, 10, -4 }, { 766, 10, -4 }, { -21152, 10, -4 }, { -19753, 10, -4 }, { -4996, 10, -4 }, { -3099, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BC7B3A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554502, 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 { 35652, 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 { "11370993 144 12902919078608223932", "11578080 2 11832044097674532751", "11582403 64 16053461943310445640", "11640471 11 18261385689359798097", "11725454 13 16700312356372247072", "12054548 360 17471289552917051306", "121448 382 18056196010231027136", "12173636 292 18194129731055801765", "12539773 59 16308555400710833487", "12633257 1 12613572697784937572", "12788726 201 17396414387640568970", "13134695 92 17903075534282339319", "133893 2 18336826381802279355", "13681431 1 18125169229593362070", "14508225 48 16684850121655902486", "14955137 171 17549848598107629707", "17980427 23 18050813741899170307", "1813 80 17834960763082362266", "18981168 100 18115891662315740235", "20510252 161 18049167957881535931", "20671657 1 18267310824425018737", "20715895 44 17753580513870637453", "20775438 99 15968747007110105031", "21524375 3 18116144661374337816", "22149856 69 18341897403614956875", "22749437 52 18261951976239246180", "22907989 373 17761507180229381388", "23419403 2 12768503657320549638", "23557571 272 17334502000208550856", "23558518 356 18340486643738407579", "23598288 3 17611179756105363138", "350125 39 18263382397975195963", "352729 6 18191862538174663322", "4017518 198 18201430420864043566", "474 4 18334006181874551089", "532947 4 18411704266806423598", "7364860 26 18340763719877056330", "81228 2 17189827173356595954", "84936 182 18343299258168088464", "9981440 41 18338226193137382459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44591, 10, -2 }, { 675, 10, -2 }, { 487, 10, -2 }, { 152, 10, -2 }, { 111, 10, -2 }, { 51, 10, -1 }, { -9, 10, -2 }, { -696, 10, -2 }, { -115, 10, -2 }, { -273, 10, -2 }, { -2, 10, -1 }, { 3, 10, -2 }, { -4, 10, -1 }, { -104, 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 { 965883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2466, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 27, 30, 32, 31, 39, 45, 6, 10, 15, 26, 47, 11, 17, 8, 41, 38, 22, 28, 14, 40, 9, 33, 23, 13, 48, 19, 2, 20, 25, 43, 35, 29, 34, 37, 5, 4, 16, 44, 18, 24, 21, 7, 12, 42, 36, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.04", "11 0.23", "12 -0.18", "13 0.03", "14 -0.15", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.66", "21 0.19", "22 -0.15", "23 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.09", "8 0.33", "9 0.2" } }, { 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 { 4, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 20 anion", "5 1 6 8 10 11 rings", "6 10 11 14 15 18 19 rings", "6 13 16 17 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }