PC-Compound ::= { id { id cid 3542384 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { n, n, n, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 6, 9, 28, 18, 22, 23, 14, 41, 42, 5, 6, 7, 8, 24, 25, 11, 9, 12, 10, 26, 27, 13, 14, 29, 30, 15, 16, 17, 31, 19, 32, 33, 34, 18, 35, 20, 36, 19, 37, 21, 38, 21, 39, 40, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 12708, 10, -4 }, { -41199, 10, -4 }, { -5503, 10, -4 }, { 13598, 10, -4 }, { 9757, 10, -4 }, { 5253, 10, -4 }, { 26639, 10, -4 }, { 5301, 10, -4 }, { 25807, 10, -4 }, { 1779, 10, -4 }, { -8872, 10, -4 }, { 39113, 10, -4 }, { 36867, 10, -4 }, { -2274, 10, -4 }, { -18154, 10, -4 }, { -13199, 10, -4 }, { 50263, 10, -4 }, { -31795, 10, -4 }, { 49134, 10, -4 }, { -26841, 10, -4 }, { -36139, 10, -4 }, { -53913, 10, -4 }, { -38329, 10, -4 }, { 1687, 10, -4 }, { 18198, 10, -4 }, { -3374, 10, -4 }, { 13322, 10, -4 }, { 9164, 10, -4 }, { -6407, 10, -4 }, { 10424, 10, -4 }, { 40171, 10, -4 }, { 35997, 10, -4 }, { -11018, 10, -4 }, { 5868, 10, -4 }, { -14592, 10, -4 }, { -6078, 10, -4 }, { 59907, 10, -4 }, { 57924, 10, -4 }, { -30221, 10, -4 }, { -46688, 10, -4 }, { -7684, 10, -4 }, { 2665, 10, -4 }, { -58505, 10, -4 }, { -60929, 10, -4 }, { -5272, 10, -3 }, { -31834, 10, -4 }, { -33547, 10, -4 }, { -47521, 10, -4 } }, y { { -20229, 10, -4 }, { -6422, 10, -4 }, { 60376, 10, -4 }, { 658, 10, -4 }, { 13771, 10, -4 }, { -10083, 10, -4 }, { -3098, 10, -4 }, { 2388, 10, -3 }, { -16245, 10, -4 }, { 3749, 10, -3 }, { -11622, 10, -4 }, { 3446, 10, -4 }, { -23203, 10, -4 }, { 47463, 10, -4 }, { -8294, 10, -4 }, { -16437, 10, -4 }, { -3388, 10, -4 }, { -9785, 10, -4 }, { -16507, 10, -4 }, { -17926, 10, -4 }, { -14601, 10, -4 }, { -13341, 10, -4 }, { 4096, 10, -4 }, { 12506, 10, -4 }, { 1797, 10, -3 }, { 19933, 10, -4 }, { 25135, 10, -4 }, { -29346, 10, -4 }, { 36274, 10, -4 }, { 41344, 10, -4 }, { 13676, 10, -4 }, { -33416, 10, -4 }, { 43751, 10, -4 }, { 48738, 10, -4 }, { -4668, 10, -4 }, { -19063, 10, -4 }, { 1611, 10, -4 }, { -21628, 10, -4 }, { -21648, 10, -4 }, { -15764, 10, -4 }, { 67051, 10, -4 }, { 64058, 10, -4 }, { -12132, 10, -4 }, { -9358, 10, -4 }, { -24115, 10, -4 }, { 4, 10, -2 }, { 12701, 10, -4 }, { 7809, 10, -4 } }, z { { -2239, 10, -4 }, { -11594, 10, -4 }, { 1313, 10, -4 }, { 522, 10, -3 }, { 10882, 10, -4 }, { 3138, 10, -4 }, { 944, 10, -4 }, { 156, 10, -4 }, { -369, 10, -3 }, { 6199, 10, -4 }, { 5721, 10, -4 }, { 57, 10, -3 }, { -87, 10, -2 }, { -4641, 10, -4 }, { -4133, 10, -4 }, { 18067, 10, -4 }, { -4416, 10, -4 }, { -1636, 10, -4 }, { -8974, 10, -4 }, { 20566, 10, -4 }, { 10714, 10, -4 }, { -1232, 10, -3 }, { -21147, 10, -4 }, { 18208, 10, -4 }, { 165, 10, -2 }, { -5277, 10, -4 }, { -723, 10, -3 }, { -4793, 10, -4 }, { 13403, 10, -4 }, { 11752, 10, -4 }, { 4068, 10, -4 }, { -1225, 10, -3 }, { -10093, 10, -4 }, { -11859, 10, -4 }, { -13749, 10, -4 }, { 25854, 10, -4 }, { -4733, 10, -4 }, { -12807, 10, -4 }, { 30193, 10, -4 }, { 13026, 10, -4 }, { -6072, 10, -4 }, { 6171, 10, -4 }, { -22195, 10, -4 }, { -4916, 10, -4 }, { -10706, 10, -4 }, { -29151, 10, -4 }, { -16329, 10, -4 }, { -25816, 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 "00360D7000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 576952, 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 { 40689, 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 { "10165383 225 16969447677092890801", "10366900 7 17968366931880159335", "11045515 52 18342736304140953189", "12236239 1 16917074364453698123", "12788726 201 18191298282503386352", "13134695 92 18339645641221464012", "13590594 115 18411989027343510161", "13911987 19 18264786496378944910", "14363568 33 17975715087793899712", "14508225 48 18411423891093277988", "14537116 161 17475463411427730957", "15081414 286 18267308805680100752", "15210252 30 18041274387754726628", "15806764 133 18115311210555204203", "16988056 13 18266442365111905565", "17138139 8 17477727253738960453", "17357779 13 18413670197247730410", "1813 80 17987542384160385126", "18785283 64 17832441051856183832", "200 152 17704072893378503419", "20645477 70 18342740680935096710", "21285901 2 18130791110003019294", "21641784 216 18265639653093718732", "21792961 116 18113909255963134890", "221357 26 18410000036462012071", "23175994 123 18336839666088666259", "23402539 116 18131074796635004034", "23558518 356 18047754789366649014", "23559900 14 18265890444686916251", "23929065 36 18123731090438972536", "266924 87 18266181630526550318", "3493558 16 17531538679914979628", "350125 39 17259916633138141114", "46194498 28 18193543687638236815", "59025328 239 17916278650307564261", "5969126 39 18342737365514853246", "621550 5 17389418027490985483", "7164475 11 18267591208960071366", "81228 2 18264212422259662760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45839, 10, -2 }, { 912, 10, -2 }, { 511, 10, -2 }, { 152, 10, -2 }, { 1, 10, -2 }, { 1371, 10, -2 }, { 9, 10, -2 }, { -76, 10, -1 }, { -442, 10, -2 }, { -8, 10, -2 }, { 3, 10, -1 }, { -187, 10, -2 }, { -63, 10, -2 }, { 137, 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 { 981282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2561, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 6, 44, 45, 10, 41, 17, 42, 18, 35, 43, 25, 37, 14, 12, 15, 31, 19, 38, 8, 29, 26, 13, 16, 39, 30, 40, 20, 28, 11, 32, 23, 36, 21, 4, 22, 5, 24, 9, 7, 2, 27, 3, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 0.03", "11 0.05", "12 -0.15", "13 -0.15", "14 0.27", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.84", "20 -0.15", "21 -0.15", "22 0.37", "23 0.37", "28 0.27", "3 -0.99", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.18", "40 0.15", "41 0.36", "42 0.36", "5 0.18", "6 -0.2", "9 -0.15" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 cation", "1 1 donor", "1 2 cation", "1 3 cation", "1 3 donor", "5 1 4 6 7 9 rings", "6 11 15 16 18 20 21 rings", "6 7 9 12 13 17 19 rings" } } }, count { heavy-atom 23, 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 } }