PC-Compounds ::= { { id { id cid 70651882 }, 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, 49, 50, 51, 52 }, element { o, o, o, o, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 5, 9, 6, 40, 11, 13, 20, 6, 7, 8, 27, 28, 29, 30, 31, 32, 33, 34, 10, 35, 36, 11, 12, 37, 38, 14, 39, 16, 17, 41, 42, 43, 18, 19, 20, 18, 44, 19, 45, 46, 47, 21, 22, 23, 24, 48, 25, 49, 26, 50, 26, 51, 52 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 9, lbottom 11, right 12, rtop 14, rbottom 39, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -40693, 10, -4 }, { -66455, 10, -4 }, { -13903, 10, -4 }, { 38617, 10, -4 }, { -45463, 10, -4 }, { -59717, 10, -4 }, { -36159, 10, -4 }, { -44993, 10, -4 }, { -40521, 10, -4 }, { -35394, 10, -4 }, { -20486, 10, -4 }, { -44083, 10, -4 }, { -1456, 10, -4 }, { -58933, 10, -4 }, { 23884, 10, -4 }, { 675, 10, -3 }, { 3008, 10, -4 }, { 19419, 10, -4 }, { 15678, 10, -4 }, { 37097, 10, -4 }, { 4927, 10, -3 }, { 61705, 10, -4 }, { 48197, 10, -4 }, { 7307, 10, -3 }, { 59561, 10, -4 }, { 71997, 10, -4 }, { -65511, 10, -4 }, { -5996, 10, -3 }, { -37786, 10, -4 }, { -25632, 10, -4 }, { -37764, 10, -4 }, { -51641, 10, -4 }, { -34909, 10, -4 }, { -47826, 10, -4 }, { -33751, 10, -4 }, { -50332, 10, -4 }, { -17815, 10, -4 }, { -17658, 10, -4 }, { -40004, 10, -4 }, { -75441, 10, -4 }, { -62725, 10, -4 }, { -61958, 10, -4 }, { -63808, 10, -4 }, { 3775, 10, -4 }, { -3349, 10, -4 }, { 25757, 10, -4 }, { 19051, 10, -4 }, { 62822, 10, -4 }, { 38705, 10, -4 }, { 82755, 10, -4 }, { 58732, 10, -4 }, { 80845, 10, -4 } }, y { { -2734, 10, -4 }, { -27415, 10, -4 }, { 11868, 10, -4 }, { -12198, 10, -4 }, { -15882, 10, -4 }, { -14972, 10, -4 }, { -22439, 10, -4 }, { -23489, 10, -4 }, { 5109, 10, -4 }, { 18969, 10, -4 }, { 20827, 10, -4 }, { 28631, 10, -4 }, { 7521, 10, -4 }, { 27713, 10, -4 }, { -1333, 10, -4 }, { 157, 10, -2 }, { -5083, 10, -4 }, { 11271, 10, -4 }, { -9511, 10, -4 }, { -5944, 10, -4 }, { -3448, 10, -4 }, { -8097, 10, -4 }, { 3547, 10, -4 }, { -5751, 10, -4 }, { 5894, 10, -4 }, { 1244, 10, -4 }, { -739, 10, -3 }, { -12469, 10, -4 }, { -18925, 10, -4 }, { -20667, 10, -4 }, { -33282, 10, -4 }, { -18835, 10, -4 }, { -23123, 10, -4 }, { -34005, 10, -4 }, { 949, 10, -4 }, { 5903, 10, -4 }, { 18995, 10, -4 }, { 31094, 10, -4 }, { 38514, 10, -4 }, { -26251, 10, -4 }, { 17483, 10, -4 }, { 32483, 10, -4 }, { 33037, 10, -4 }, { 25683, 10, -4 }, { -11495, 10, -4 }, { 17748, 10, -4 }, { -19352, 10, -4 }, { -1357, 10, -3 }, { 7328, 10, -4 }, { -9369, 10, -4 }, { 1134, 10, -3 }, { 3071, 10, -4 } }, z { { 5987, 10, -4 }, { -583, 10, -4 }, { 4969, 10, -4 }, { -20921, 10, -4 }, { 3472, 10, -4 }, { -2116, 10, -4 }, { -675, 10, -3 }, { 16728, 10, -4 }, { -5871, 10, -4 }, { -2719, 10, -4 }, { -39, 10, -2 }, { 847, 10, -4 }, { 1234, 10, -4 }, { 2274, 10, -4 }, { -6363, 10, -4 }, { -6535, 10, -4 }, { 5204, 10, -4 }, { -10334, 10, -4 }, { 1406, 10, -4 }, { -10323, 10, -4 }, { -2026, 10, -4 }, { -6304, 10, -4 }, { 9994, 10, -4 }, { 1437, 10, -4 }, { 17735, 10, -4 }, { 13457, 10, -4 }, { 3275, 10, -4 }, { -12771, 10, -4 }, { -16994, 10, -4 }, { -427, 10, -3 }, { -7026, 10, -4 }, { 24095, 10, -4 }, { 21019, 10, -4 }, { 15631, 10, -4 }, { -13403, 10, -4 }, { -10617, 10, -4 }, { -14395, 10, -4 }, { -129, 10, -3 }, { 2924, 10, -4 }, { -411, 10, -3 }, { 2561, 10, -4 }, { 11657, 10, -4 }, { -5948, 10, -4 }, { -9601, 10, -4 }, { 1125, 10, -3 }, { -16339, 10, -4 }, { 4554, 10, -4 }, { -15625, 10, -4 }, { 13665, 10, -4 }, { -1892, 10, -4 }, { 27095, 10, -4 }, { 19485, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04360FEA00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 896423, 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 { 45672, 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 { "10 15 18201429316687494888", "10835480 77 17988921115791275856", "11315181 36 18260546732212937597", "11809386 21 18113337522864286419", "12166972 35 17095524032658551852", "12236239 1 17385726885779066230", "12616971 3 16950575354111902029", "12730499 353 17632858608443867366", "12838862 33 18262224518575518373", "13631057 29 18408882949691059859", "13782708 43 18200884955353167318", "14211702 104 18260271815667690562", "14251751 18 18412546530576415984", "14461889 52 18272927207350714562", "15183329 4 16877941650757592994", "15188451 53 18261386776022973034", "15348495 7 18343298176174134856", "1577012 14 17821738217336481332", "17349148 13 17458067053899358596", "1768 4 16988268898747703064", "20028762 73 18409167744604286766", "20681677 155 18338799992811669697", "21033648 29 17917131854361917208", "21054139 6 18113336414314688218", "21130935 74 18411133594538669106", "21236236 1 18408324376092918299", "21623969 137 17489872639651525646", "2303208 19 17989215815494056582", "23081809 10 17603594019295211524", "23402539 116 16660646224132208180", "23522609 53 17605301526515249588", "23559900 14 18343578508531295520", "24771293 8 17967817172151333724", "249057 3 18260830372143868149", "25147074 1 17895486894417512500", "32027 91 17841443522595363254", "3383291 50 18336267946530198563", "397830 11 18130781300450786672", "4073 2 18342178821770583440", "4340502 62 17131836486819567366", "484985 159 17095820905662523499", "49967989 163 17677353704710199610", "5080951 261 18191000400735579580", "5104073 3 18130229237980893978", "5364581 5 18270392909905253480", "59682541 35 18058725935490232106", "6009941 240 18342737365003650289" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51159, 10, -2 }, { 201, 10, -1 }, { 279, 10, -2 }, { 13, 10, -1 }, { 1262, 10, -2 }, { 33, 10, -2 }, { 9, 10, -2 }, { -499, 10, -2 }, { 422, 10, -2 }, { -789, 10, -2 }, { 13, 10, -2 }, { 158, 10, -2 }, { -32, 10, -2 }, { 106, 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 { 1068651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 29, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 31, 47, 17, 23, 14, 37, 44, 22, 45, 34, 25, 52, 43, 2, 12, 55, 63, 56, 54, 18, 66, 21, 50, 48, 26, 60, 58, 9, 24, 59, 41, 30, 1, 46, 64, 40, 42, 39, 32, 57, 61, 29, 7, 20, 8, 62, 33, 49, 11, 36, 35, 6, 15, 19, 53, 38, 16, 27, 51, 65, 3, 28, 10, 13, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.56", "10 -0.28", "11 0.42", "12 -0.29", "13 0.08", "14 0.14", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.4", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.36", "39 0.15", "4 -0.57", "40 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.28", "50 0.15", "51 0.15", "52 0.15", "6 0.28", "9 0.42" } }, { 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 { 9, 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 { "9", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 5 7 8 hydrophobe", "6 13 15 16 17 18 19 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 } } }