PC-Compounds ::= { { id { id cid 53297466 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { s, o, o, o, o, o, n, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35 }, aid2 { 4, 5, 9, 27, 19, 53, 21, 24, 11, 12, 18, 17, 21, 49, 20, 23, 24, 28, 29, 13, 15, 36, 14, 16, 37, 14, 38, 39, 40, 41, 17, 42, 43, 17, 44, 45, 46, 19, 47, 48, 20, 50, 51, 52, 22, 24, 25, 54, 55, 56, 26, 57, 28, 30, 58, 59, 60, 31, 32, 33, 61, 34, 62, 35, 63, 64, 65, 66, 67, 68, 69, 35, 70, 71 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 7, top 13, bottom 15, below 36, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 14, bottom 16, below 37, parity any, type tetrahedral }, tetrahedral { center 19, above 2, top 20, bottom 18, below 50, parity counterclockwise, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -48264, 10, -4 }, { -68347, 10, -4 }, { 19062, 10, -4 }, { -40677, 10, -4 }, { -57513, 10, -4 }, { 18349, 10, -4 }, { -33149, 10, -4 }, { 7552, 10, -4 }, { -56357, 10, -4 }, { 4062, 10, -3 }, { -26332, 10, -4 }, { -28869, 10, -4 }, { -28017, 10, -4 }, { -29704, 10, -4 }, { -11547, 10, -4 }, { -14354, 10, -4 }, { -4872, 10, -4 }, { -47665, 10, -4 }, { -54234, 10, -4 }, { -49682, 10, -4 }, { 18392, 10, -4 }, { 2988, 10, -3 }, { -63452, 10, -4 }, { 29035, 10, -4 }, { 41202, 10, -4 }, { 53152, 10, -4 }, { -3659, 10, -3 }, { 52801, 10, -4 }, { 40281, 10, -4 }, { 64935, 10, -4 }, { 64452, 10, -4 }, { 37244, 10, -4 }, { 30106, 10, -4 }, { 76403, 10, -4 }, { 76157, 10, -4 }, { -30373, 10, -4 }, { -34959, 10, -4 }, { -19556, 10, -4 }, { -37055, 10, -4 }, { -39494, 10, -4 }, { -22101, 10, -4 }, { -5931, 10, -4 }, { -10985, 10, -4 }, { -1425, 10, -3 }, { -10647, 10, -4 }, { -2407, 10, -4 }, { -50182, 10, -4 }, { -52362, 10, -4 }, { 8098, 10, -4 }, { -5246, 10, -3 }, { -5229, 10, -3 }, { -38812, 10, -4 }, { -71136, 10, -4 }, { -71241, 10, -4 }, { -56513, 10, -4 }, { -68407, 10, -4 }, { 41842, 10, -4 }, { -30208, 10, -4 }, { -4196, 10, -3 }, { -30472, 10, -4 }, { 49694, 10, -4 }, { 65285, 10, -4 }, { 65327, 10, -4 }, { 27104, 10, -4 }, { 44242, 10, -4 }, { 38302, 10, -4 }, { 19746, 10, -4 }, { 3198, 10, -3 }, { 30841, 10, -4 }, { 85504, 10, -4 }, { 85092, 10, -4 } }, y { { -29189, 10, -4 }, { 6335, 10, -4 }, { 24532, 10, -4 }, { -20663, 10, -4 }, { -39003, 10, -4 }, { -12082, 10, -4 }, { 17543, 10, -4 }, { 14686, 10, -4 }, { -19483, 10, -4 }, { -13838, 10, -4 }, { 28331, 10, -4 }, { 19942, 10, -4 }, { 40723, 10, -4 }, { 35148, 10, -4 }, { 24108, 10, -4 }, { 14832, 10, -4 }, { 21893, 10, -4 }, { 17894, 10, -4 }, { 463, 10, -3 }, { -7041, 10, -4 }, { 16683, 10, -4 }, { 8101, 10, -4 }, { -26396, 10, -4 }, { -6792, 10, -4 }, { 14403, 10, -4 }, { 6842, 10, -4 }, { -37885, 10, -4 }, { -7181, 10, -4 }, { -28442, 10, -4 }, { 13636, 10, -4 }, { -14198, 10, -4 }, { -33732, 10, -4 }, { -33492, 10, -4 }, { 6529, 10, -4 }, { -7372, 10, -4 }, { 29887, 10, -4 }, { 14676, 10, -4 }, { 47636, 10, -4 }, { 46256, 10, -4 }, { 38095, 10, -4 }, { 39053, 10, -4 }, { 31696, 10, -4 }, { 14894, 10, -4 }, { 4001, 10, -4 }, { 16179, 10, -4 }, { 31737, 10, -4 }, { 19742, 10, -4 }, { 26163, 10, -4 }, { 752, 10, -3 }, { 241, 10, -3 }, { -5003, 10, -4 }, { -8312, 10, -4 }, { 13374, 10, -4 }, { -19836, 10, -4 }, { -29048, 10, -4 }, { -35436, 10, -4 }, { 25245, 10, -4 }, { -30694, 10, -4 }, { -44206, 10, -4 }, { -44153, 10, -4 }, { -33026, 10, -4 }, { 24507, 10, -4 }, { -2497, 10, -3 }, { -31494, 10, -4 }, { -29587, 10, -4 }, { -44639, 10, -4 }, { -31285, 10, -4 }, { -29161, 10, -4 }, { -44385, 10, -4 }, { 1183, 10, -3 }, { -12936, 10, -4 } }, z { { 5599, 10, -4 }, { -3328, 10, -4 }, { 17322, 10, -4 }, { 14557, 10, -4 }, { 10947, 10, -4 }, { 772, 10, -3 }, { -4137, 10, -4 }, { -411, 10, -4 }, { -6052, 10, -4 }, { 1148, 10, -4 }, { -11524, 10, -4 }, { 9769, 10, -4 }, { -2666, 10, -4 }, { 11484, 10, -4 }, { -12743, 10, -4 }, { 10804, 10, -4 }, { 948, 10, -4 }, { -5729, 10, -4 }, { -1812, 10, -4 }, { -10576, 10, -4 }, { 7927, 10, -4 }, { 4487, 10, -4 }, { -17114, 10, -4 }, { 4617, 10, -4 }, { 1207, 10, -4 }, { -2378, 10, -4 }, { -4649, 10, -4 }, { -2393, 10, -4 }, { 1136, 10, -4 }, { -5799, 10, -4 }, { -5899, 10, -4 }, { 15098, 10, -4 }, { -9012, 10, -4 }, { -9251, 10, -4 }, { -93, 10, -2 }, { -21589, 10, -4 }, { 17191, 10, -4 }, { -3364, 10, -4 }, { -5486, 10, -4 }, { 15444, 10, -4 }, { 18328, 10, -4 }, { -18337, 10, -4 }, { -18706, 10, -4 }, { 8932, 10, -4 }, { 21044, 10, -4 }, { 5132, 10, -4 }, { -16269, 10, -4 }, { -254, 10, -4 }, { -7598, 10, -4 }, { 8761, 10, -4 }, { -21036, 10, -4 }, { -10252, 10, -4 }, { 2775, 10, -4 }, { -21131, 10, -4 }, { -2514, 10, -3 }, { -13467, 10, -4 }, { 1072, 10, -4 }, { -9802, 10, -4 }, { -11735, 10, -4 }, { 1884, 10, -4 }, { -1697, 10, -4 }, { -5811, 10, -4 }, { -6253, 10, -4 }, { 18517, 10, -4 }, { 2244, 10, -3 }, { 15316, 10, -4 }, { -6308, 10, -4 }, { -18902, 10, -4 }, { -9989, 10, -4 }, { -11894, 10, -4 }, { -1199, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D413A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 891085, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60939, 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 { "10391435 84 18337944692396538377", "10462674 296 17696462254174670295", "11136131 41 18261667074844394338", "11315621 136 18188212129552882229", "117089 54 18046632471890793355", "11963148 33 18334569102190982562", "1361 4 18340486677923910230", "13631057 29 18412262856555441696", "13690498 29 18341891900416931525", "13782708 43 18273496788633725824", "14931854 50 18187630441337792863", "15021287 119 13973964315674942466", "15082195 135 17969233407409961332", "15250474 111 18192141612322405002", "15274700 232 17190952553900567854", "15351339 4 18041827494244648451", "15352257 5 18413389834609618172", "15361156 5 18409169917983812885", "15799311 1 18269007409257840056", "15968369 153 18130209554224826010", "18608769 82 18411135861742908576", "20775530 9 18338507668779003587", "21196832 93 18409732902122892790", "21223535 225 15141230006523656223", "23559900 14 18339916104261698377", "25222932 49 18272083894896058734", "2838139 119 8358253735785710329", "395649 100 18260270767726623426", "4073 2 18410014316806804024", "4435113 14 17986965058730307239", "484989 97 18341900706117752746", "497634 4 18339078173095290605", "6431902 208 18410013273303694191", "8863177 126 18272927254163058944", "999808 66 18131355214928265492" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67486, 10, -2 }, { 2028, 10, -2 }, { 546, 10, -2 }, { 131, 10, -2 }, { 1074, 10, -2 }, { 233, 10, -2 }, { -11, 10, -2 }, { 1028, 10, -2 }, { 593, 10, -2 }, { -723, 10, -2 }, { -57, 10, -2 }, { -64, 10, -2 }, { 18, 10, -2 }, { -28, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1411025, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 23, 28, 20, 73, 36, 10, 79, 88, 87, 92, 81, 67, 8, 60, 31, 22, 91, 56, 35, 76, 32, 84, 45, 12, 38, 9, 82, 17, 86, 25, 61, 90, 6, 33, 58, 78, 15, 74, 65, 66, 51, 95, 29, 69, 44, 49, 50, 4, 55, 72, 46, 39, 83, 48, 62, 63, 3, 77, 59, 40, 64, 27, 5, 54, 19, 24, 14, 80, 70, 94, 52, 57, 93, 13, 37, 53, 16, 85, 18, 2, 7, 41, 26, 75, 11, 21, 89, 42, 47, 34, 30, 68, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 1.33", "10 -0.48", "11 0.27", "12 0.27", "17 0.3", "18 0.27", "19 0.28", "2 -0.68", "20 0.36", "21 0.62", "22 0.03", "23 0.36", "24 0.62", "25 -0.18", "26 0.03", "27 0.11", "28 0.12", "29 0.3", "3 -0.57", "30 -0.15", "31 -0.15", "34 -0.15", "35 -0.15", "4 -0.65", "49 0.37", "5 -0.65", "53 0.4", "57 0.15", "6 -0.57", "62 0.15", "63 0.15", "7 -0.81", "70 0.15", "71 0.15", "8 -0.73", "9 -0.85" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "3 29 32 33 hydrophobe", "6 10 22 24 25 26 28 rings", "6 26 28 30 31 34 35 rings", "8 7 11 12 13 14 15 16 17 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }