PC-Compounds ::= { { id { id cid 51575724 }, 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 }, element { o, n, n, n, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 11, 9, 15, 36, 4, 15, 37, 17, 38, 6, 7, 13, 14, 9, 25, 26, 11, 27, 28, 9, 10, 11, 12, 16, 29, 15, 17, 30, 31, 32, 33, 34, 35, 18, 19, 20, 21, 39, 22, 40, 41, 42, 43, 23, 44, 23, 45, 24, 46, 47, 48 }, order { double, single, double, 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, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 12, bottom 16, below 29, 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 }, conformers { { x { { 9428, 10, -4 }, { 14548, 10, -4 }, { -3099, 10, -4 }, { -16126, 10, -4 }, { 35935, 10, -4 }, { 32955, 10, -4 }, { 30732, 10, -4 }, { 10607, 10, -4 }, { 18746, 10, -4 }, { -4002, 10, -4 }, { 1625, 10, -3 }, { -7388, 10, -4 }, { 51148, 10, -4 }, { 29395, 10, -4 }, { 2614, 10, -4 }, { -13455, 10, -4 }, { -18247, 10, -4 }, { -21768, 10, -4 }, { -13792, 10, -4 }, { -30861, 10, -4 }, { -30415, 10, -4 }, { -22438, 10, -4 }, { -30749, 10, -4 }, { -40018, 10, -4 }, { 39552, 10, -4 }, { 35229, 10, -4 }, { 31631, 10, -4 }, { 36593, 10, -4 }, { -5171, 10, -4 }, { 53642, 10, -4 }, { 56343, 10, -4 }, { 5521, 10, -3 }, { 31638, 10, -4 }, { 33147, 10, -4 }, { 18503, 10, -4 }, { 20946, 10, -4 }, { 1255, 10, -4 }, { -22507, 10, -4 }, { -21624, 10, -4 }, { -741, 10, -3 }, { -32853, 10, -4 }, { -30453, 10, -4 }, { -39284, 10, -4 }, { -36859, 10, -4 }, { -22625, 10, -4 }, { -41672, 10, -4 }, { -35901, 10, -4 }, { -49667, 10, -4 } }, y { { 16921, 10, -4 }, { -20461, 10, -4 }, { -37012, 10, -4 }, { -37843, 10, -4 }, { 10139, 10, -4 }, { -4826, 10, -4 }, { 14364, 10, -4 }, { -1449, 10, -4 }, { -8654, 10, -4 }, { -5054, 10, -4 }, { 10561, 10, -4 }, { -18568, 10, -4 }, { 12397, 10, -4 }, { 18651, 10, -4 }, { -2562, 10, -3 }, { 5613, 10, -4 }, { -26583, 10, -4 }, { 12665, 10, -4 }, { 8307, 10, -4 }, { -24629, 10, -4 }, { 22412, 10, -4 }, { 18054, 10, -4 }, { 25107, 10, -4 }, { 35506, 10, -4 }, { -10941, 10, -4 }, { -7508, 10, -4 }, { 25233, 10, -4 }, { 9652, 10, -4 }, { -5711, 10, -4 }, { 22959, 10, -4 }, { 662, 10, -3 }, { 9359, 10, -4 }, { 29288, 10, -4 }, { 15757, 10, -4 }, { 17614, 10, -4 }, { -25584, 10, -4 }, { -43889, 10, -4 }, { -4556, 10, -3 }, { 10671, 10, -4 }, { 2927, 10, -4 }, { -33277, 10, -4 }, { -15803, 10, -4 }, { -23436, 10, -4 }, { 27822, 10, -4 }, { 20047, 10, -4 }, { 43459, 10, -4 }, { 40248, 10, -4 }, { 31, 10, -1 } }, z { { -21011, 10, -4 }, { 8006, 10, -4 }, { 967, 10, -3 }, { 3579, 10, -4 }, { 3152, 10, -4 }, { 5234, 10, -4 }, { -10645, 10, -4 }, { -5968, 10, -4 }, { 2038, 10, -4 }, { -865, 10, -3 }, { -12971, 10, -4 }, { -3164, 10, -4 }, { 376, 10, -3 }, { 14238, 10, -4 }, { 5672, 10, -4 }, { -3199, 10, -4 }, { -408, 10, -3 }, { -11903, 10, -4 }, { 10483, 10, -4 }, { -11617, 10, -4 }, { -6925, 10, -4 }, { 15462, 10, -4 }, { 6758, 10, -4 }, { 12082, 10, -4 }, { -1067, 10, -4 }, { 15636, 10, -4 }, { -11821, 10, -4 }, { -18636, 10, -4 }, { -1956, 10, -3 }, { 2239, 10, -4 }, { -3967, 10, -4 }, { 13474, 10, -4 }, { 12842, 10, -4 }, { 24121, 10, -4 }, { 14445, 10, -4 }, { 13994, 10, -4 }, { 15671, 10, -4 }, { 4762, 10, -4 }, { -22583, 10, -4 }, { 17441, 10, -4 }, { -18029, 10, -4 }, { -1806, 10, -3 }, { -4732, 10, -4 }, { -13803, 10, -4 }, { 26144, 10, -4 }, { 4734, 10, -4 }, { 21057, 10, -4 }, { 14608, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312FBAC00000001" }, { 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 { 750596, 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 { 52169, 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 { "10064457 181 18410862023202563936", "1100329 8 18195802960458016754", "11578080 2 16483082874394973652", "11640471 11 17843394090513820393", "11646440 116 18122344850968715179", "12293681 160 18122879140578678495", "12788726 201 18121511407657418901", "12954195 1 18339650048454164622", "13134695 92 17405142314952070071", "13140716 1 18263926527323747883", "13149001 5 17768565739995613078", "13681431 1 17113563419039763511", "13965767 371 18117269273071021328", "14081887 123 18197768010816097834", "14142880 1 18335409201455505492", "14178342 30 18335695096459816296", "14363568 33 17616820929044227102", "14787075 74 18200577194901759277", "14790565 3 17833278519714690996", "14955137 171 17620486705164507667", "15420108 30 18193264196514312968", "16752209 62 18191295177400345294", "16945 1 17971749132277949326", "17138139 8 17912042241254918303", "19591789 44 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"RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 2 } } } } }, 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 { "28", "1 -0.57", "10 0.42", "11 0.49", "12 -0.17", "15 0.74", "16 -0.14", "17 -0.04", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.14", "3 -0.52", "36 0.45", "37 0.45", "38 0.4", "39 0.15", "4 -0.29", "40 0.15", "44 0.15", "45 0.15", "6 0.14", "7 0.06", "8 -0.12", "9 0.2" } }, { 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 { "10", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "3 2 3 15 cation", "3 5 13 14 hydrophobe", "5 3 4 12 15 17 rings", "6 16 18 19 21 22 23 rings", "6 2 8 9 10 12 15 rings", "6 5 6 7 8 9 11 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 40 } } }