PC-Compounds ::= { { id { id cid 23724380 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 12, 17, 11, 17, 5, 14, 24, 6, 9, 13, 16, 11, 12, 18, 11, 14, 17, 10, 23, 15, 20, 19, 15, 25, 26, 27, 28, 29, 30, 21, 31, 22, 32, 33, 34, 35, 22, 36, 37 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 11, lbottom 17, right 14, rtop 4, rbottom 26, 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 }, conformers { { x { { -29349, 10, -4 }, { -9264, 10, -4 }, { -9893, 10, -4 }, { 13471, 10, -4 }, { 2752, 10, -3 }, { 34756, 10, -4 }, { -29855, 10, -4 }, { -8346, 10, -4 }, { 34227, 10, -4 }, { 48171, 10, -4 }, { -15181, 10, -4 }, { -36326, 10, -4 }, { 48698, 10, -4 }, { 5061, 10, -4 }, { 55406, 10, -4 }, { 27833, 10, -4 }, { -15489, 10, -4 }, { -37405, 10, -4 }, { -50257, 10, -4 }, { 55346, 10, -4 }, { -51355, 10, -4 }, { -57769, 10, -4 }, { 28855, 10, -4 }, { 9223, 10, -4 }, { 5449, 10, -3 }, { 10184, 10, -4 }, { 66272, 10, -4 }, { 20701, 10, -4 }, { 22565, 10, -4 }, { 34903, 10, -4 }, { -32645, 10, -4 }, { -55273, 10, -4 }, { 56407, 10, -4 }, { 49906, 10, -4 }, { 65327, 10, -4 }, { -57232, 10, -4 }, { -68618, 10, -4 } }, y { { 18389, 10, -4 }, { -16765, 10, -4 }, { 30021, 10, -4 }, { -3637, 10, -4 }, { -3434, 10, -4 }, { -14684, 10, -4 }, { -5657, 10, -4 }, { 664, 10, -3 }, { 8198, 10, -4 }, { 8578, 10, -4 }, { -6244, 10, -4 }, { 6413, 10, -4 }, { -14303, 10, -4 }, { 6776, 10, -4 }, { -2673, 10, -4 }, { -27276, 10, -4 }, { 19349, 10, -4 }, { -17175, 10, -4 }, { 7211, 10, -4 }, { 21012, 10, -4 }, { -16453, 10, -4 }, { -4283, 10, -4 }, { 17017, 10, -4 }, { -128, 10, -2 }, { -22982, 10, -4 }, { 16102, 10, -4 }, { -2515, 10, -4 }, { -25326, 10, -4 }, { -31689, 10, -4 }, { -34773, 10, -4 }, { -26766, 10, -4 }, { 1667, 10, -3 }, { 21368, 10, -4 }, { 29922, 10, -4 }, { 215, 10, -2 }, { -25398, 10, -4 }, { -3772, 10, -4 } }, z { { 3309, 10, -4 }, { -3431, 10, -4 }, { 5887, 10, -4 }, { -526, 10, -4 }, { -297, 10, -4 }, { 3658, 10, -4 }, { -1497, 10, -4 }, { 1238, 10, -4 }, { -4076, 10, -4 }, { -3902, 10, -4 }, { -1423, 10, -4 }, { 828, 10, -4 }, { 3832, 10, -4 }, { 1442, 10, -4 }, { 51, 10, -4 }, { 7752, 10, -4 }, { 3679, 10, -4 }, { -3892, 10, -4 }, { 811, 10, -4 }, { -7942, 10, -4 }, { -3924, 10, -4 }, { -1576, 10, -4 }, { -7467, 10, -4 }, { -1249, 10, -4 }, { 6872, 10, -4 }, { 3566, 10, -4 }, { 211, 10, -4 }, { 15831, 10, -4 }, { -773, 10, -4 }, { 11472, 10, -4 }, { -5744, 10, -4 }, { 2636, 10, -4 }, { -1883, 10, -3 }, { -4627, 10, -4 }, { -3456, 10, -4 }, { -5782, 10, -4 }, { -1611, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "016A015C00000002" }, { 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 { 794259, 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 { 35547, 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 { "10595046 47 18409448093987517422", "10616163 171 18412826863192474958", "10906281 52 18270981084781014323", "11045515 52 18186517696399196717", "12107183 9 17617094711691981946", "12166972 35 18040437702719483492", "12236239 1 18260830397116365549", "12516196 113 18273212032101170753", "12788726 201 17988369186655195945", "13167823 11 18410291372282986486", "13288520 33 18342738529355934311", "13533116 47 18335700525261880162", "13862211 1 18343297089863666519", "14251764 18 18273218612761233987", "14341114 328 18412546504848836154", "14528608 73 18335987545083314708", "14787075 74 18335419092686118883", "15196674 1 18410855447248560679", "15250474 111 18338222804335287114", "15927050 60 17407395201308091340", "17492 89 18268147548490053030", "17834072 33 18408322185601639950", "17844677 252 18336834095653200820", "17857418 61 18409443665828983562", "18681886 176 18341890784848878714", "200 152 18408039615255190531", "20028762 73 18338229367926394050", "20511986 3 18335689559613975813", "20645477 70 18408886196776357094", "21065198 48 18337392647781390672", "21236236 1 18271807883276451761", "21267235 1 18411143506927399590", "22950370 63 18413670227444422267", "2297311 6 18059866042906192492", "23402539 116 18343860022389013127", "23522609 53 18128001717533625769", "23559900 14 18340198699839322633", "239999 70 18341899563503926310", "3004659 81 18334575724892928438", "335352 9 18342172285706046133", "34797466 226 17489597809137239700", "350125 39 18410290290457357224", "3545911 37 18334859420298964580", "4073 2 17895198852066586522", "4214541 1 18338797818909085516", "4325135 7 18409730681714341836", "4340502 62 17167582699942671850", "474 4 17822017557804226796", "5104073 3 18412544288576919672", "5283173 99 18187918422805056157", "67856867 119 18335414661034159000", "7495541 125 17988918985824750280", "9709674 26 18337679615895399978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43016, 10, -2 }, { 1414, 10, -2 }, { 255, 10, -2 }, { 73, 10, -2 }, { 199, 10, -2 }, { 28, 10, -2 }, { 0, 10, 0 }, { -11, 10, -1 }, { -164, 10, -2 }, { 8, 10, -1 }, { 35, 10, -2 }, { 19, 10, -2 }, { 1, 10, -2 }, { -157, 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 { 944148, 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 { 2314, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 17, 10, 15, 9, 16, 12, 3, 8, 6, 18, 14, 7, 13, 11, 1, 5, 4 } } } } }, 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 { "31", "1 -0.23", "10 -0.14", "11 0.47", "12 0.08", "13 -0.15", "14 -0.05", "15 -0.15", "16 0.14", "17 0.71", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "4 -0.6", "5 0.1", "6 -0.14", "7 0.09", "8 0.03", "9 -0.15" } }, { 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 { 22, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 1 7 8 11 12 17 rings", "6 5 6 9 10 13 15 rings", "6 7 12 18 19 21 22 rings" } } }, count { heavy-atom 22, 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 4 } } }