PC-Compounds ::= { { id { id cid 2393574 }, 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 }, element { cl, o, o, n, n, 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, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17 }, aid2 { 8, 14, 28, 14, 5, 6, 8, 10, 7, 18, 19, 11, 12, 9, 10, 14, 13, 15, 20, 16, 21, 22, 23, 24, 17, 25, 17, 26, 27 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 7411, 10, -4 }, { 35153, 10, -4 }, { 41339, 10, -4 }, { 2405, 10, -4 }, { 6484, 10, -4 }, { -10591, 10, -4 }, { -21707, 10, -4 }, { 10907, 10, -4 }, { 21597, 10, -4 }, { 18325, 10, -4 }, { -28375, 10, -4 }, { -2543, 10, -3 }, { 2628, 10, -3 }, { 33279, 10, -4 }, { -38766, 10, -4 }, { -35821, 10, -4 }, { -4249, 10, -3 }, { -10057, 10, -4 }, { -12067, 10, -4 }, { -25572, 10, -4 }, { -20592, 10, -4 }, { 36802, 10, -4 }, { 22723, 10, -4 }, { 25713, 10, -4 }, { -43959, 10, -4 }, { -38765, 10, -4 }, { -50591, 10, -4 }, { 43212, 10, -4 } }, y { { -23018, 10, -4 }, { -3519, 10, -4 }, { -13646, 10, -4 }, { 3189, 10, -4 }, { 15602, 10, -4 }, { 1536, 10, -4 }, { 26, 10, -3 }, { -6627, 10, -4 }, { -145, 10, -4 }, { 13516, 10, -4 }, { 11652, 10, -4 }, { -12325, 10, -4 }, { 25044, 10, -4 }, { -6336, 10, -4 }, { 1046, 10, -3 }, { -13519, 10, -4 }, { -2126, 10, -4 }, { -7104, 10, -4 }, { 10261, 10, -4 }, { 21519, 10, -4 }, { -21357, 10, -4 }, { 23876, 10, -4 }, { 34429, 10, -4 }, { 25975, 10, -4 }, { 1933, 10, -3 }, { -23323, 10, -4 }, { -3057, 10, -4 }, { -7865, 10, -4 } }, z { { -8226, 10, -4 }, { 18866, 10, -4 }, { -519, 10, -4 }, { -9353, 10, -4 }, { -666, 10, -3 }, { -15945, 10, -4 }, { -608, 10, -3 }, { -5615, 10, -4 }, { 76, 10, -4 }, { -844, 10, -4 }, { -1574, 10, -4 }, { -1359, 10, -4 }, { 3739, 10, -4 }, { 5594, 10, -4 }, { 7655, 10, -4 }, { 7869, 10, -4 }, { 12376, 10, -4 }, { -22659, 10, -4 }, { -22444, 10, -4 }, { -5166, 10, -4 }, { -4915, 10, -4 }, { 945, 10, -4 }, { -644, 10, -4 }, { 14632, 10, -4 }, { 11164, 10, -4 }, { 11498, 10, -4 }, { 19549, 10, -4 }, { 22388, 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 "002485E600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 366901, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30504, 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 { "10465860 71 12179841693314000263", "10498660 4 13470138341517405491", "11471102 22 18408605872243765510", "12251169 10 18411139125849566319", "12382932 28 18410857629487553487", "12507560 40 18334294288418170221", "12633257 1 18410303484359546633", "12644460 14 18261671575695163800", "13296908 3 17167853188582683229", "13675066 3 17846495920147358098", "13693222 15 18188211008914336997", "14576447 43 11386375875786556993", "15163728 17 14619382164407836240", "15209289 33 17748832894963674835", "15239191 94 17313100843369897787", "15375462 189 17749104452918817218", "15527383 91 18334861605931162820", "15653759 3 17822007597163053077", "16945 1 18341608174887621540", "17804303 29 18333740087043774215", "18186145 218 12966864458391155973", "19049666 15 18048318843121520901", "200 152 18201143439248142695", "20281475 54 17749104453008520114", "20361792 2 15647057105382774199", "20645477 70 18262220205684061311", "20671657 53 12035443956498556519", "20871999 31 9583225103890383185", "21065199 12 18408888472871406969", "21713013 43 11675173587501575497", "21731228 192 17989204858684798911", "21756936 100 17699569448633790516", "22169311 14 18335423456752686529", "22646028 28 16805610282671849307", "23114952 82 11095625410483764528", "231179 274 14476962255183077898", "23402655 69 9367356916061013371", "2748010 2 18190434165575743332", "3286 77 18333733550082443979", "4028521 119 12535355562873283923", "5104073 3 18337681901123288273", "5262128 65 12107795060027694243", "7097593 13 18337390564400713141", "7615 1 17631434838594180357" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33002, 10, -2 }, { 778, 10, -2 }, { 209, 10, -2 }, { 126, 10, -2 }, { 202, 10, -2 }, { 2, 10, -1 }, { -15, 10, -2 }, { -29, 10, -2 }, { -381, 10, -2 }, { -109, 10, -2 }, { 11, 10, -2 }, { 3, 10, -2 }, { -1, 10, -1 }, { 8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 698694, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1859, 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 { 2, 5, 8, 10, 9, 1, 11, 4, 6, 7, 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 { "23", "1 -0.12", "10 0.11", "11 -0.15", "12 -0.15", "13 0.18", "14 0.81", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.65", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.5", "3 -0.57", "4 0.31", "5 -0.71", "6 0.4", "7 -0.14", "8 -0.03", "9 -0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 5 acceptor", "3 2 3 14 anion", "5 4 5 8 9 10 rings", "6 7 11 12 15 16 17 rings" } } }, count { heavy-atom 17, 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 1 } } }