PC-Compounds ::= { { id { id cid 9594974 }, 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 }, element { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 23, 13, 20, 7, 11, 5, 8, 28, 17, 7, 8, 9, 12, 10, 13, 24, 11, 25, 15, 14, 26, 14, 27, 29, 30, 31, 17, 18, 19, 32, 21, 33, 22, 34, 35, 36, 37, 23, 38, 23, 39 }, order { single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 17, rtop 16, rbottom 32, 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, 35, 36, 37, 38, 39 }, conformers { { x { { 76454, 10, -4 }, { -44409, 10, -4 }, { -30749, 10, -4 }, { 81, 10, -4 }, { 12828, 10, -4 }, { -23928, 10, -4 }, { -33864, 10, -4 }, { -10506, 10, -4 }, { -2754, 10, -3 }, { -7264, 10, -4 }, { -17673, 10, -4 }, { -47198, 10, -4 }, { -40953, 10, -4 }, { -5079, 10, -3 }, { -14664, 10, -4 }, { 35924, 10, -4 }, { 21395, 10, -4 }, { 44619, 10, -4 }, { 40606, 10, -4 }, { -58349, 10, -4 }, { 58375, 10, -4 }, { 54361, 10, -4 }, { 63246, 10, -4 }, { -20203, 10, -4 }, { 2968, 10, -4 }, { -55087, 10, -4 }, { -6143, 10, -3 }, { -1992, 10, -4 }, { -2388, 10, -3 }, { -8904, 10, -4 }, { -8939, 10, -4 }, { 18215, 10, -4 }, { 40948, 10, -4 }, { 33911, 10, -4 }, { -59266, 10, -4 }, { -63253, 10, -4 }, { -63268, 10, -4 }, { 65296, 10, -4 }, { 5816, 10, -3 } }, y { { 307, 10, -4 }, { 29165, 10, -4 }, { -24406, 10, -4 }, { 4072, 10, -4 }, { -108, 10, -4 }, { -1293, 10, -4 }, { -11307, 10, -4 }, { -5318, 10, -4 }, { 12287, 10, -4 }, { -18808, 10, -4 }, { -27871, 10, -4 }, { -7302, 10, -4 }, { 16008, 10, -4 }, { 6199, 10, -4 }, { -42487, 10, -4 }, { 7135, 10, -4 }, { 9581, 10, -4 }, { 17919, 10, -4 }, { -5905, 10, -4 }, { 32224, 10, -4 }, { 15601, 10, -4 }, { -8223, 10, -4 }, { 253, 10, -3 }, { 20287, 10, -4 }, { -22415, 10, -4 }, { -14804, 10, -4 }, { 8307, 10, -4 }, { 13963, 10, -4 }, { -48402, 10, -4 }, { -45199, 10, -4 }, { -45188, 10, -4 }, { 2018, 10, -3 }, { 28144, 10, -4 }, { -14458, 10, -4 }, { 43134, 10, -4 }, { 2859, 10, -3 }, { 28606, 10, -4 }, { 2397, 10, -3 }, { -18398, 10, -4 } }, z { { 12, 10, -4 }, { 1, 10, -3 }, { -6, 10, -4 }, { -15, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { -2, 10, -4 }, { -6, 10, -4 }, { -6, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 7, 10, -4 }, { -6, 10, -4 }, { -14, 10, -4 }, { -23, 10, -4 }, { 18, 10, -4 }, { 24, 10, -4 }, { -16, 10, -4 }, { 26, 10, -4 }, { 11, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { -17, 10, -4 }, { -8, 10, -4 }, { -8898, 10, -4 }, { 8936, 10, -4 }, { -33, 10, -4 }, { -43, 10, -4 }, { 31, 10, -4 }, { 34, 10, -4 }, { 9118, 10, -4 }, { -9069, 10, -4 }, { -31, 10, -4 }, { 45, 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 "0092685E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 815041, 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 { 35554, 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 { "10050765 1 18266459803132437027", "10165383 225 18341614764375587273", "10319926 262 18269542983785679322", "10411042 1 17906172103510347971", "10595046 47 18263082292089296276", "10835480 77 18272927259196862128", "11315181 36 18113619027267607332", "11405975 8 18337105774215515904", "11524674 6 17704353290576795454", "11796584 16 18341896303781730954", "12107183 9 18191297174950489434", "12236239 1 17967532393711112952", "12293681 160 17846214398221647633", "12390115 104 18270694086518825593", "12788726 201 17774723039655123672", "13073987 5 18335137626700165570", "13167823 11 18335136557490860898", "14508225 48 17838885290340574415", "14790565 3 18266178336027703705", "15021287 119 17385728010533510420", "15042514 8 18120096332615597635", "15183329 4 18410008832338743064", "15230672 131 18336547110925123854", "15250474 111 18263065752213275666", "15400415 2 18410855469308901090", "15927050 60 18411698768784691103", "17844677 252 18338242686271110984", "19141452 34 18335138726259227110", "19489759 90 18202001048931190297", "20554085 129 17915157062816762731", "20681677 155 18335136501413478898", "21033648 29 18342164579416983121", "21065198 57 18339641273624988552", "21236236 1 18412261744691603589", "21279426 13 18270970020565621054", "21421861 104 17823123537737121162", "23402539 116 18343297080714530357", "23559900 14 18199180862236946184", "3004659 81 18408323290220416946", "3545911 37 18412828006017174856", "4073 2 18115028627851562138", "4214541 1 18410574019986027620", "5104073 3 18261668255637686032", "5265222 85 18267877253866491606", "5283173 99 18413107281744140744", "5364581 5 17910941767418045376", "5385378 56 18122633756238341369", "559249 180 18410290311684611762", "56616090 46 18411705348452126878", "58260988 114 16154284934816354003", "59755656 215 18342182133733785518", "59755656 520 18408316679564317111", "6327066 14 18190454970798524445", "7226269 152 18059858337550442449", "77188 2 17473826607748763807", "9981440 41 18335147462550021443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44524, 10, -2 }, { 167, 10, -1 }, { 361, 10, -2 }, { 6, 10, -1 }, { 2288, 10, -2 }, { 209, 10, -2 }, { 0, 10, 0 }, { -1002, 10, -2 }, { -1, 10, -2 }, { -603, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 973787, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2435, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 25, 16, 24, 23, 9, 6, 15, 19, 20, 3, 18, 2, 21, 17, 22, 4, 11, 5, 10, 12, 7, 13, 8, 14 } } } } }, 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 -0.19", "10 -0.15", "11 0.17", "12 -0.15", "13 0.08", "14 -0.15", "15 0.14", "16 0.09", "17 0.3", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 -0.15", "22 -0.15", "23 0.19", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "3 -0.62", "32 0.06", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.46", "5 -0.49", "7 0.31", "8 0.1", "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 { 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 16 18 19 21 22 23 rings", "6 3 6 7 8 10 11 rings", "6 6 7 9 12 13 14 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 5 } } }