PC-Compounds ::= { { id { id cid 53383232 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 8, 9, 10, 8, 11, 13, 20, 42, 6, 7, 8, 30, 7, 31, 32, 33, 34, 12, 13, 35, 11, 14, 15, 18, 19, 16, 36, 17, 37, 17, 38, 39, 21, 40, 22, 41, 24, 43, 44, 23, 45, 23, 46, 47, 25, 26, 27, 48, 28, 49, 29, 50, 29, 51, 52 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 12, bottom 13, below 35, parity any, 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 }, conformers { { x { { 2298, 10, -4 }, { -9306, 10, -4 }, { -11328, 10, -4 }, { 9834, 10, -4 }, { -28078, 10, -4 }, { -41808, 10, -4 }, { -38013, 10, -4 }, { -16153, 10, -4 }, { -12045, 10, -4 }, { 596, 10, -4 }, { -874, 10, -4 }, { -2254, 10, -3 }, { 605, 10, -4 }, { 10415, 10, -4 }, { 7883, 10, -4 }, { 19043, 10, -4 }, { 17818, 10, -4 }, { -22645, 10, -4 }, { -32041, 10, -4 }, { 22523, 10, -4 }, { -32254, 10, -4 }, { -41651, 10, -4 }, { -41758, 10, -4 }, { 33265, 10, -4 }, { 35462, 10, -4 }, { 41048, 10, -4 }, { 45444, 10, -4 }, { 51031, 10, -4 }, { 53228, 10, -4 }, { -25911, 10, -4 }, { -48707, 10, -4 }, { -42991, 10, -4 }, { -36799, 10, -4 }, { -42388, 10, -4 }, { -16138, 10, -4 }, { 11236, 10, -4 }, { 7008, 10, -4 }, { 26734, 10, -4 }, { 24649, 10, -4 }, { -154, 10, -2 }, { -32061, 10, -4 }, { 7715, 10, -4 }, { 25198, 10, -4 }, { 2142, 10, -3 }, { -32325, 10, -4 }, { -49048, 10, -4 }, { -49236, 10, -4 }, { 29506, 10, -4 }, { 39416, 10, -4 }, { 47152, 10, -4 }, { 57082, 10, -4 }, { 60992, 10, -4 } }, y { { 25496, 10, -4 }, { -7272, 10, -4 }, { -29348, 10, -4 }, { 894, 10, -3 }, { -18479, 10, -4 }, { -15934, 10, -4 }, { -29693, 10, -4 }, { -1844, 10, -3 }, { 6279, 10, -4 }, { -11236, 10, -4 }, { -25054, 10, -4 }, { 13186, 10, -4 }, { 14762, 10, -4 }, { -4137, 10, -4 }, { -32388, 10, -4 }, { -11594, 10, -4 }, { -25469, 10, -4 }, { 11186, 10, -4 }, { 21509, 10, -4 }, { 15133, 10, -4 }, { 17507, 10, -4 }, { 27832, 10, -4 }, { 25831, 10, -4 }, { 10864, 10, -4 }, { 18126, 10, -4 }, { -365, 10, -4 }, { 14159, 10, -4 }, { -4332, 10, -4 }, { 2931, 10, -4 }, { -14741, 10, -4 }, { -10258, 10, -4 }, { -14377, 10, -4 }, { -37347, 10, -4 }, { -33267, 10, -4 }, { 5472, 10, -4 }, { 6634, 10, -4 }, { -43169, 10, -4 }, { -6481, 10, -4 }, { -30986, 10, -4 }, { 4909, 10, -4 }, { 23163, 10, -4 }, { 42, 10, -4 }, { 12335, 10, -4 }, { 26042, 10, -4 }, { 15974, 10, -4 }, { 34316, 10, -4 }, { 30758, 10, -4 }, { 26915, 10, -4 }, { -6122, 10, -4 }, { 19811, 10, -4 }, { -13083, 10, -4 }, { -165, 10, -4 } }, z { { -3534, 10, -4 }, { -3501, 10, -4 }, { -1892, 10, -4 }, { -17889, 10, -4 }, { -17073, 10, -4 }, { -11578, 10, -4 }, { -16214, 10, -4 }, { -7413, 10, -4 }, { -77, 10, -2 }, { 5116, 10, -4 }, { 5957, 10, -4 }, { 921, 10, -4 }, { -929, 10, -3 }, { 12036, 10, -4 }, { 14141, 10, -4 }, { 20136, 10, -4 }, { 21183, 10, -4 }, { 14725, 10, -4 }, { -4993, 10, -4 }, { -20891, 10, -4 }, { 22616, 10, -4 }, { 2897, 10, -4 }, { 16701, 10, -4 }, { -11309, 10, -4 }, { 395, 10, -4 }, { -14115, 10, -4 }, { 9295, 10, -4 }, { -5216, 10, -4 }, { 6489, 10, -4 }, { -27023, 10, -4 }, { -17703, 10, -4 }, { -922, 10, -4 }, { -8648, 10, -4 }, { -2546, 10, -3 }, { -17874, 10, -4 }, { 11902, 10, -4 }, { 15029, 10, -4 }, { 25868, 10, -4 }, { 27591, 10, -4 }, { 19769, 10, -4 }, { -15733, 10, -4 }, { -22307, 10, -4 }, { -31144, 10, -4 }, { -20779, 10, -4 }, { 33368, 10, -4 }, { -1707, 10, -4 }, { 22845, 10, -4 }, { 27, 10, -2 }, { -23186, 10, -4 }, { 18411, 10, -4 }, { -7392, 10, -4 }, { 13424, 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 "032E904000000001" }, { 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 { 686474, 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 { 35629, 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 { "10190108 129 18190198909074420931", "11115154 58 17912905469816512455", "11578080 2 16557374663064825457", "12035759 4 18261662770532087743", "12107698 1 17772736398401181240", "12422481 6 17751625577779567560", "12633257 1 18337379497082686720", "12788726 201 18053110797793874148", "133893 2 17603853477779140555", "14028597 1 18337109085667306891", "140371 6 17759523669949023884", "14251751 93 18341905086229916825", "14464042 87 18336816602098566279", "14955137 171 18042703731622572336", "15324884 4 16895090441141507610", "15420108 30 18196375810464074869", "20600515 1 17326852637293804776", "20691752 17 17749389235479489446", "20775438 99 15965932270302318511", "23419403 2 15267348452584784979", "23558518 356 18120664779346241020", "23559900 14 17757264152632963404", "25147074 1 18264471932568029619", "469060 322 17748823038308934829", "81228 2 17979933914273504237" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57599, 10, -2 }, { 922, 10, -2 }, { 393, 10, -2 }, { 217, 10, -2 }, { 551, 10, -2 }, { 165, 10, -2 }, { -37, 10, -2 }, { -397, 10, -2 }, { 45, 10, -2 }, { -371, 10, -2 }, { -59, 10, -2 }, { -25, 10, -2 }, { 29, 10, -2 }, { -334, 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 { 12682, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3087, 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, 28, 54, 43, 64, 2, 39, 61, 71, 65, 31, 67, 24, 62, 73, 37, 35, 63, 60, 42, 26, 76, 45, 23, 75, 55, 72, 29, 36, 10, 46, 48, 66, 74, 12, 70, 44, 34, 57, 33, 69, 47, 68, 52, 30, 40, 25, 15, 27, 41, 18, 38, 50, 58, 22, 16, 5, 6, 53, 21, 4, 49, 32, 7, 59, 11, 20, 9, 56, 13, 3, 17, 14, 19, 51, 8 } } } } }, 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 { "49", "1 -0.57", "10 -0.15", "11 0.23", "12 -0.14", "13 0.57", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.05", "20 0.44", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.01", "50 0.15", "51 0.15", "52 0.15", "6 -0.2", "7 -0.2", "8 0.1", "9 0.46" } }, { 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 { 76, 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 1 acceptor", "1 4 donor", "3 2 3 8 cation", "5 2 3 8 10 11 rings", "6 10 11 14 15 16 17 rings", "6 12 18 19 21 22 23 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }