PC-Compounds ::= { { id { id cid 71181223 }, 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 }, element { 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 12, 12, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 9, 18, 13, 18, 13, 22, 39, 24, 26, 6, 8, 12, 11, 16, 8, 9, 13, 27, 15, 11, 14, 19, 28, 15, 29, 17, 20, 30, 17, 31, 32, 21, 33, 34, 35, 36, 37, 38, 23, 24, 40, 41, 42, 25, 43, 44, 26, 45, 46 }, order { single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 22087, 10, -4 }, { 25046, 10, -4 }, { 645, 10, -3 }, { 6574, 10, -3 }, { -19333, 10, -4 }, { -33717, 10, -4 }, { 2861, 10, -4 }, { -11111, 10, -4 }, { 8737, 10, -4 }, { -53569, 10, -4 }, { -39697, 10, -4 }, { -13634, 10, -4 }, { 1164, 10, -3 }, { -61461, 10, -4 }, { 27, 10, -3 }, { -41609, 10, -4 }, { -55481, 10, -4 }, { 29516, 10, -4 }, { -59753, 10, -4 }, { -76333, 10, -4 }, { 43802, 10, -4 }, { 13411, 10, -4 }, { 49542, 10, -4 }, { 52263, 10, -4 }, { 63372, 10, -4 }, { 70957, 10, -4 }, { -15433, 10, -4 }, { -33832, 10, -4 }, { -19578, 10, -4 }, { 4487, 10, -4 }, { -37382, 10, -4 }, { -6148, 10, -3 }, { -66419, 10, -4 }, { -65389, 10, -4 }, { -52205, 10, -4 }, { -81012, 10, -4 }, { -8047, 10, -3 }, { -79247, 10, -4 }, { -1733, 10, -4 }, { 15728, 10, -4 }, { 7209, 10, -4 }, { 22729, 10, -4 }, { 43505, 10, -4 }, { 48536, 10, -4 }, { 6807, 10, -3 }, { 81787, 10, -4 } }, y { { -11591, 10, -4 }, { 12324, 10, -4 }, { 26726, 10, -4 }, { 6143, 10, -4 }, { -696, 10, -3 }, { -5462, 10, -4 }, { 2738, 10, -4 }, { 4262, 10, -4 }, { -10018, 10, -4 }, { 7123, 10, -4 }, { 5688, 10, -4 }, { -19642, 10, -4 }, { 1354, 10, -3 }, { -259, 10, -3 }, { -21075, 10, -4 }, { -15176, 10, -4 }, { -13738, 10, -4 }, { -336, 10, -4 }, { 19134, 10, -4 }, { -1272, 10, -4 }, { -2101, 10, -4 }, { 37674, 10, -4 }, { -13192, 10, -4 }, { 7195, 10, -4 }, { -14625, 10, -4 }, { -4769, 10, -4 }, { 14206, 10, -4 }, { 13245, 10, -4 }, { -28736, 10, -4 }, { -31107, 10, -4 }, { -23867, 10, -4 }, { -21364, 10, -4 }, { 16162, 10, -4 }, { 2494, 10, -3 }, { 25828, 10, -4 }, { -9753, 10, -4 }, { -942, 10, -4 }, { 7781, 10, -4 }, { 28642, 10, -4 }, { 35655, 10, -4 }, { 46683, 10, -4 }, { 39825, 10, -4 }, { -20826, 10, -4 }, { 16066, 10, -4 }, { -23176, 10, -4 }, { -5416, 10, -4 } }, z { { -27, 10, -3 }, { -201, 10, -4 }, { 205, 10, -4 }, { 5318, 10, -4 }, { 519, 10, -4 }, { 815, 10, -4 }, { 16, 10, -3 }, { 425, 10, -4 }, { -15, 10, -4 }, { -4774, 10, -4 }, { -5058, 10, -4 }, { 348, 10, -4 }, { 53, 10, -4 }, { 1385, 10, -4 }, { 84, 10, -4 }, { 6974, 10, -4 }, { 726, 10, -3 }, { -349, 10, -4 }, { -11144, 10, -4 }, { 1811, 10, -4 }, { -615, 10, -4 }, { 6137, 10, -4 }, { -6731, 10, -4 }, { 5214, 10, -4 }, { -6829, 10, -4 }, { -723, 10, -4 }, { 1024, 10, -4 }, { -10221, 10, -4 }, { 105, 10, -4 }, { -112, 10, -4 }, { 11941, 10, -4 }, { 12157, 10, -4 }, { -19304, 10, -4 }, { -3769, 10, -4 }, { -15416, 10, -4 }, { 6931, 10, -4 }, { -832, 10, -3 }, { 7235, 10, -4 }, { -5454, 10, -4 }, { 16645, 10, -4 }, { 5762, 10, -4 }, { 808, 10, -4 }, { -11573, 10, -4 }, { 10255, 10, -4 }, { -11554, 10, -4 }, { -532, 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 "043E23A700000002" }, { 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 { 1002183, 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 { 40769, 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 18334851762625639640", "10050765 1 18050568739811233858", "11315181 36 18273498979483278267", "11421498 54 14779532466358657900", "11578080 2 16372391586311771143", "11646440 116 18343871021357335105", "11719270 70 18412260610662585934", "12166972 35 18260553341640358381", "12236239 1 17561365084681147375", "12516196 113 18341894086913766608", "12645989 146 18341328998572976199", "12788726 201 18335136433015697336", "12838862 33 18339624698913507768", "13402501 40 18408039602644803333", "13533116 47 15123517956764603630", "13685833 64 18410859862744115778", "14170010 4 18271805747933731856", "14251764 18 17676485038772995899", "14849402 71 18340211911433486369", "14856354 85 16081095887484422955", "14933364 13 18334859415471416174", "15183329 4 18187082832242245955", "15849732 13 18201719561111912702", "16087824 20 18339081480467911085", "17980427 23 17346332487229777065", "18608769 82 18187370969599963059", "18681886 176 18271800255071571483", "19141452 34 18059573637491246134", "20238998 120 18343019991464626504", "21033648 29 18341317985522604673", "21236236 1 18271810060165637361", "21267235 1 18410863152419928659", "21279426 13 18337108943226316142", "21709351 56 18341043099658683191", "21792934 111 18340757166558582376", "21792961 116 18260827047305898126", "23402539 116 18273209811619065590", "23559900 14 18342733070014943881", "23569943 247 17771361780943895350", "24771750 20 17975709599342803708", "249057 3 18411701015394659879", "3004659 81 18186524311217693478", "3009799 131 18413106152067222528", "3178227 256 18336559286713738299", "335352 9 18411138064744750615", "350125 39 18335703875057010533", "3545911 37 18408041806379685939", "4073 2 17822016461865088106", "4340502 62 16443062790365039770", "4463277 17 18408885139997689126", "59755656 215 18337112272232490094", "59755656 520 17603583058534099123", "6138700 20 18409451354005338858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51514, 10, -2 }, { 189, 10, -1 }, { 251, 10, -2 }, { 79, 10, -2 }, { 65, 10, -2 }, { 21, 10, -1 }, { 4, 10, -2 }, { -221, 10, -2 }, { 1, 10, 0 }, { -36, 10, -2 }, { -24, 10, -2 }, { 27, 10, -2 }, { 7, 10, -2 }, { 175, 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 { 1149054, 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 { 2704, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 7, 13, 12, 14, 9, 3, 8, 10, 16, 11, 15, 6, 1, 4, 5 } } } } }, 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 { "33", "1 -0.62", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.41", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.62", "19 0.14", "2 -0.62", "20 0.14", "22 0.37", "23 -0.15", "24 0.16", "25 -0.15", "26 0.16", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "39 0.4", "4 -0.62", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "8 -0.15", "9 0.31" } }, { 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 { 3, 10, 0 } }, { 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 { "8", "1 3 donor", "1 4 acceptor", "3 1 2 18 cation", "3 2 3 13 cation", "6 1 2 7 9 13 18 rings", "6 4 21 23 24 25 26 rings", "6 5 7 8 9 12 15 rings", "6 6 10 11 14 16 17 rings" } } }, count { heavy-atom 26, 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 3 } } }