PC-Compounds ::= { { id { id cid 54662714 }, 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 }, element { o, o, o, o, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 15, 56, 16, 17, 23, 8, 10, 16, 12, 13, 23, 17, 22, 47, 9, 12, 30, 11, 15, 31, 11, 13, 32, 17, 33, 34, 35, 21, 18, 19, 20, 36, 37, 38, 18, 39, 40, 20, 41, 42, 43, 44, 28, 45, 24, 25, 46, 29, 26, 48, 49, 27, 50, 51, 27, 52, 53, 54, 55, 29, 57, 58 }, order { single, single, double, double, double, 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, 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 } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 15, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 11, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 17, below 33, parity clockwise, 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 }, conformers { { x { { 13981, 10, -4 }, { 23165, 10, -4 }, { -23575, 10, -4 }, { 10621, 10, -4 }, { 149, 10, -2 }, { 614, 10, -3 }, { -28258, 10, -4 }, { 15967, 10, -4 }, { 2949, 10, -4 }, { 1049, 10, -4 }, { -6337, 10, -4 }, { 15908, 10, -4 }, { -733, 10, -4 }, { 48599, 10, -4 }, { 5573, 10, -4 }, { 24893, 10, -4 }, { -20216, 10, -4 }, { 38538, 10, -4 }, { 63172, 10, -4 }, { 5617, 10, -3 }, { -8769, 10, -4 }, { -41992, 10, -4 }, { 4771, 10, -4 }, { -51641, 10, -4 }, { -46322, 10, -4 }, { -53652, 10, -4 }, { -49831, 10, -4 }, { -10635, 10, -4 }, { -4435, 10, -4 }, { 25039, 10, -4 }, { -989, 10, -4 }, { -1272, 10, -4 }, { -7148, 10, -4 }, { 25747, 10, -4 }, { 14186, 10, -4 }, { 46029, 10, -4 }, { -3801, 10, -4 }, { 10506, 10, -4 }, { 37938, 10, -4 }, { 41429, 10, -4 }, { 66018, 10, -4 }, { 70179, 10, -4 }, { 58438, 10, -4 }, { 54331, 10, -4 }, { -1414, 10, -3 }, { -43101, 10, -4 }, { -24562, 10, -4 }, { -61251, 10, -4 }, { -48041, 10, -4 }, { -38692, 10, -4 }, { -5531, 10, -3 }, { -47177, 10, -4 }, { -63985, 10, -4 }, { -57947, 10, -4 }, { -41161, 10, -4 }, { 15497, 10, -4 }, { -17312, 10, -4 }, { -5801, 10, -4 } }, y { { -22441, 10, -4 }, { -8987, 10, -4 }, { -2234, 10, -4 }, { 3879, 10, -3 }, { -6329, 10, -4 }, { 18336, 10, -4 }, { -7004, 10, -4 }, { -4024, 10, -4 }, { -10263, 10, -4 }, { -3638, 10, -4 }, { -11383, 10, -4 }, { 11223, 10, -4 }, { 11437, 10, -4 }, { -13706, 10, -4 }, { -24044, 10, -4 }, { -8794, 10, -4 }, { -6427, 10, -4 }, { -11472, 10, -4 }, { -12032, 10, -4 }, { -1978, 10, -4 }, { 18088, 10, -4 }, { -2609, 10, -4 }, { 32184, 10, -4 }, { -14026, 10, -4 }, { 1943, 10, -4 }, { -21086, 10, -4 }, { -10964, 10, -4 }, { 32269, 10, -4 }, { 3917, 10, -3 }, { -831, 10, -3 }, { -3845, 10, -4 }, { -7376, 10, -4 }, { -21916, 10, -4 }, { 15263, 10, -4 }, { 13993, 10, -4 }, { -21858, 10, -4 }, { -28656, 10, -4 }, { -30729, 10, -4 }, { -20447, 10, -4 }, { -3033, 10, -4 }, { -8966, 10, -4 }, { -18776, 10, -4 }, { -1985, 10, -4 }, { 785, 10, -3 }, { 13023, 10, -4 }, { 5456, 10, -4 }, { -11263, 10, -4 }, { -9936, 10, -4 }, { -2089, 10, -3 }, { 7717, 10, -4 }, { 8181, 10, -4 }, { -29901, 10, -4 }, { -24522, 10, -4 }, { -9398, 10, -4 }, { -14629, 10, -4 }, { -3129, 10, -3 }, { 37223, 10, -4 }, { 49858, 10, -4 } }, z { { -36105, 10, -4 }, { 22554, 10, -4 }, { -20143, 10, -4 }, { -16868, 10, -4 }, { 1181, 10, -4 }, { -6481, 10, -4 }, { 2157, 10, -4 }, { -13165, 10, -4 }, { -18765, 10, -4 }, { 4632, 10, -4 }, { -641, 10, -3 }, { -14979, 10, -4 }, { 3629, 10, -4 }, { 15281, 10, -4 }, { -24839, 10, -4 }, { 10358, 10, -4 }, { -9098, 10, -4 }, { 4563, 10, -4 }, { 12124, 10, -4 }, { 20787, 10, -4 }, { 12088, 10, -4 }, { 2273, 10, -4 }, { -829, 10, -3 }, { -7, 10, -2 }, { 16151, 10, -4 }, { 12699, 10, -4 }, { 23501, 10, -4 }, { 10741, 10, -4 }, { 1123, 10, -4 }, { -17493, 10, -4 }, { -26734, 10, -4 }, { 14665, 10, -4 }, { -3362, 10, -4 }, { -1225, 10, -3 }, { -25448, 10, -4 }, { 21943, 10, -4 }, { -28115, 10, -4 }, { -17701, 10, -4 }, { -1697, 10, -4 }, { -1803, 10, -4 }, { 2134, 10, -4 }, { 16896, 10, -4 }, { 31378, 10, -4 }, { 16622, 10, -4 }, { 20028, 10, -4 }, { -5056, 10, -4 }, { 10608, 10, -4 }, { -4059, 10, -4 }, { -843, 10, -3 }, { 21454, 10, -4 }, { 1535, 10, -3 }, { 13402, 10, -4 }, { 13835, 10, -4 }, { 30678, 10, -4 }, { 29119, 10, -4 }, { -39838, 10, -4 }, { 17701, 10, -4 }, { -12, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342163A00000001" }, { 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 { 788702, 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 { 45678, 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 { "105312 117 10951763109950279145", "10764073 3 16486980570412206190", "11578080 2 17130157390128334929", "11763715 3 17606415263221655086", "12422481 6 18130509634767657008", "12633257 1 18339939211586261819", "13257819 101 13686303461077028993", "14068700 675 17821728329889047914", "14840074 17 18271802475764679568", "14955137 171 18337106864641596834", "15238133 3 18115600227811218313", "15775530 1 17483960376244419702", "17980427 23 17273967115977419909", "1813 80 18411706473575153190", "19315092 285 18117563040708390043", "19319366 153 17758406553028762173", "20197701 30 10303814323707070696", "20600515 1 18410865360165215291", "20739085 24 18272661189708250489", "22182313 1 17843131307165788485", "23419403 2 18192404498528171261", "23559900 14 17844275989677273071", "2838139 119 13254791343701377122", "3380486 145 17916572164362584845", "394222 165 17979089488852761905", "404807 14 16083323347892424354", "469060 322 18114462241491956560", "484985 159 16810927310313668626", "513202 73 18195523697505741962", "59554788 62 17775282716759017039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55839, 10, -2 }, { 1039, 10, -2 }, { 362, 10, -2 }, { 266, 10, -2 }, { 99, 10, -2 }, { 505, 10, -2 }, { -118, 10, -2 }, { -86, 10, -1 }, { 992, 10, -2 }, { -3, 10, -1 }, { -129, 10, -2 }, { 98, 10, -2 }, { -149, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1201582, 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 { 3051, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 17, 22, 5, 24, 9, 10, 20, 19, 6, 7, 15, 23, 25, 8, 11, 21, 4, 18, 2, 14, 13, 3, 26, 12 } } } } }, 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 { "34", "1 -0.68", "10 0.44", "11 0.06", "12 0.3", "13 -0.03", "14 -0.19", "15 0.28", "16 0.57", "17 0.57", "18 0.16", "19 -0.2", "2 -0.57", "20 -0.2", "21 -0.15", "22 0.3", "23 0.62", "28 -0.15", "29 -0.14", "3 -0.57", "36 0.1", "4 -0.57", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "45 0.15", "47 0.37", "5 -0.66", "56 0.4", "57 0.15", "58 0.15", "6 -0.47", "7 -0.73", "8 0.3" } }, { 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 { 94, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 22 24 25 26 27 rings", "6 6 13 21 23 28 29 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }