PC-Compounds ::= { { id { id cid 57390449 }, 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 }, element { cl, f, o, o, o, 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, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19 }, aid2 { 20, 18, 7, 12, 11, 32, 11, 7, 8, 21, 22, 11, 23, 9, 10, 13, 24, 14, 25, 15, 16, 17, 26, 17, 27, 18, 28, 19, 29, 30, 20, 20, 31 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 6, bottom 11, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { -4956, 10, -3 }, { -3296, 10, -3 }, { 1927, 10, -4 }, { 258, 10, -2 }, { 11429, 10, -4 }, { 24304, 10, -4 }, { 12506, 10, -4 }, { 22418, 10, -4 }, { 26967, 10, -4 }, { 16105, 10, -4 }, { 1632, 10, -3 }, { -10068, 10, -4 }, { 25204, 10, -4 }, { 14341, 10, -4 }, { -15579, 10, -4 }, { -16772, 10, -4 }, { 18891, 10, -4 }, { -27792, 10, -4 }, { -28986, 10, -4 }, { -34496, 10, -4 }, { 25774, 10, -4 }, { 3368, 10, -3 }, { 9356, 10, -4 }, { 31879, 10, -4 }, { 12686, 10, -4 }, { 28742, 10, -4 }, { 9458, 10, -4 }, { -1059, 10, -3 }, { -12657, 10, -4 }, { 17522, 10, -4 }, { -34104, 10, -4 }, { 28179, 10, -4 } }, y { { -6222, 10, -4 }, { -19051, 10, -4 }, { 13269, 10, -4 }, { 31768, 10, -4 }, { 38028, 10, -4 }, { 5916, 10, -4 }, { 14614, 10, -4 }, { -852, 10, -3 }, { -13588, 10, -4 }, { -16951, 10, -4 }, { 29273, 10, -4 }, { 8717, 10, -4 }, { -2709, 10, -3 }, { -30451, 10, -4 }, { -307, 10, -3 }, { 15875, 10, -4 }, { -35522, 10, -4 }, { -7699, 10, -4 }, { 11245, 10, -4 }, { -542, 10, -4 }, { 7059, 10, -4 }, { 9337, 10, -4 }, { 11739, 10, -4 }, { -7117, 10, -4 }, { -13173, 10, -4 }, { -31037, 10, -4 }, { -37023, 10, -4 }, { -8609, 10, -4 }, { 25123, 10, -4 }, { -46035, 10, -4 }, { 16936, 10, -4 }, { 41278, 10, -4 } }, z { { 11129, 10, -4 }, { -9807, 10, -4 }, { -9565, 10, -4 }, { 9765, 10, -4 }, { -6653, 10, -4 }, { -4792, 10, -4 }, { -153, 10, -4 }, { -1549, 10, -4 }, { 10624, 10, -4 }, { -10692, 10, -4 }, { 364, 10, -4 }, { -4754, 10, -4 }, { 13653, 10, -4 }, { -7664, 10, -4 }, { -9781, 10, -4 }, { 5166, 10, -4 }, { 4508, 10, -4 }, { -4888, 10, -4 }, { 10059, 10, -4 }, { 5031, 10, -4 }, { -15619, 10, -4 }, { -223, 10, -4 }, { 9976, 10, -4 }, { 17843, 10, -4 }, { -20288, 10, -4 }, { 23133, 10, -4 }, { -148, 10, -2 }, { -17663, 10, -4 }, { 9113, 10, -4 }, { 6863, 10, -4 }, { 17777, 10, -4 }, { 10123, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BB57100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 518139, 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 { 30513, 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 { "1100329 8 18050557736716684912", "11578080 2 17749948856258322205", "12506688 2 18191307078733356922", "12553582 1 18339079276684990646", "12788726 201 17542242167844294346", "13140716 1 18194683893527241058", "13533116 47 18335997415271634603", "13583140 156 18336278915918012713", "14178342 30 18343010078077941080", "14787075 74 18114180805528595234", "14844126 61 17469583128003718314", "15375462 189 18409735027836142702", "15422964 175 18122062000979561686", "16752209 62 17109596372349328036", "17138139 8 16906347778485099543", "19591789 44 18410004477643052340", "20291156 8 18192437359364780554", "20442098 301 18271807856952760031", "20559304 39 18340776961303200453", "20645477 70 18336254739251568255", "21421861 104 18340779203803701923", "21731516 1 18045508503922024962", "22445834 79 18412834577127305125", "2255824 54 18337118976396721324", "23184049 29 17904762176819284014", "23558518 356 17619345850502715980", "23728640 28 16822196101664553194", "3091708 16 9215717782479395792", "3117164 225 18051158938028887449", "31174 14 18334860506677907055", "352729 6 17331401385749694556", "7097593 13 18341902835756964977", "7364860 26 18342464763223469420", "81228 2 17474098805221289364", "90316 7 17906737999029599307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38858, 10, -2 }, { 651, 10, -2 }, { 439, 10, -2 }, { 122, 10, -2 }, { 682, 10, -2 }, { 25, 10, -1 }, { -11, 10, -2 }, { -425, 10, -2 }, { -222, 10, -2 }, { -394, 10, -2 }, { -19, 10, -2 }, { -5, 10, -2 }, { -39, 10, -2 }, { -38, 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 { 820394, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2181, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 78, 20, 5, 61, 83, 94, 31, 89, 44, 93, 43, 11, 21, 70, 85, 16, 22, 37, 72, 25, 58, 84, 49, 73, 38, 69, 45, 86, 67, 18, 34, 74, 76, 40, 79, 50, 35, 91, 17, 55, 2, 90, 66, 81, 24, 41, 42, 56, 26, 27, 71, 33, 7, 29, 19, 32, 14, 59, 48, 80, 51, 62, 46, 28, 12, 82, 63, 88, 77, 54, 92, 52, 64, 23, 60, 13, 57, 3, 53, 15, 75, 87, 6, 8, 4, 39, 10, 36, 68, 9, 30, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.15", "11 0.66", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.19", "20 0.18", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.5", "4 -0.65", "5 -0.57", "6 0.14", "7 0.34", "8 -0.14", "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 { 5, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 11 anion", "6 12 15 16 18 19 20 rings", "6 8 9 10 13 14 17 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }