PC-Compounds ::= { { id { id cid 56588238 }, 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, 59, 60 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 12, 20, 6, 12, 45, 15, 16, 46, 15, 48, 49, 7, 8, 34, 9, 35, 36, 10, 37, 38, 11, 39, 40, 11, 41, 42, 43, 44, 13, 14, 15, 16, 17, 20, 18, 19, 21, 22, 23, 47, 25, 24, 26, 27, 50, 24, 51, 52, 29, 30, 28, 53, 28, 54, 55, 31, 56, 32, 57, 33, 58, 33, 59, 60 }, order { double, 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, double, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -22931, 10, -4 }, { 3034, 10, -3 }, { -25651, 10, -4 }, { 18228, 10, -4 }, { 4504, 10, -4 }, { -40066, 10, -4 }, { -44422, 10, -4 }, { -46186, 10, -4 }, { -41823, 10, -4 }, { -43585, 10, -4 }, { -48104, 10, -4 }, { -18232, 10, -4 }, { -3504, 10, -4 }, { 3684, 10, -4 }, { 5737, 10, -4 }, { 17098, 10, -4 }, { -1275, 10, -4 }, { -3919, 10, -4 }, { -3401, 10, -4 }, { 2844, 10, -3 }, { -8788, 10, -4 }, { -1837, 10, -4 }, { -8189, 10, -4 }, { -10869, 10, -4 }, { 38776, 10, -4 }, { -11431, 10, -4 }, { -4517, 10, -4 }, { -9305, 10, -4 }, { 49581, 10, -4 }, { 37528, 10, -4 }, { 59141, 10, -4 }, { 47085, 10, -4 }, { 57893, 10, -4 }, { -4371, 10, -3 }, { -39304, 10, -4 }, { -55164, 10, -4 }, { -57027, 10, -4 }, { -42252, 10, -4 }, { -45867, 10, -4 }, { -3102, 10, -3 }, { -32956, 10, -4 }, { -48866, 10, -4 }, { -59032, 10, -4 }, { -45463, 10, -4 }, { -21, 10, -1 }, { 26915, 10, -4 }, { -1385, 10, -4 }, { -4563, 10, -4 }, { 12539, 10, -4 }, { 1872, 10, -4 }, { -9846, 10, -4 }, { -1461, 10, -3 }, { -15187, 10, -4 }, { -2878, 10, -4 }, { -11399, 10, -4 }, { 50803, 10, -4 }, { 29192, 10, -4 }, { 67554, 10, -4 }, { 46091, 10, -4 }, { 65328, 10, -4 } }, y { { -33964, 10, -4 }, { 869, 10, -4 }, { -11374, 10, -4 }, { -25193, 10, -4 }, { -43298, 10, -4 }, { -11614, 10, -4 }, { -14874, 10, -4 }, { 159, 10, -3 }, { -3326, 10, -4 }, { 13111, 10, -4 }, { 9674, 10, -4 }, { -22749, 10, -4 }, { -20884, 10, -4 }, { -9298, 10, -4 }, { -30557, 10, -4 }, { -12244, 10, -4 }, { 3485, 10, -4 }, { 13952, 10, -4 }, { 5143, 10, -4 }, { -3953, 10, -4 }, { 26275, 10, -4 }, { 1246, 10, -3 }, { 17262, 10, -4 }, { 27768, 10, -4 }, { -439, 10, -4 }, { 36743, 10, -4 }, { 22966, 10, -4 }, { 35084, 10, -4 }, { 7706, 10, -4 }, { -532, 10, -3 }, { 10968, 10, -4 }, { -2057, 10, -4 }, { 6087, 10, -4 }, { -19619, 10, -4 }, { -23865, 10, -4 }, { -17123, 10, -4 }, { 303, 10, -4 }, { 4229, 10, -4 }, { -5838, 10, -4 }, { -1922, 10, -4 }, { 15586, 10, -4 }, { 22068, 10, -4 }, { 8748, 10, -4 }, { 17854, 10, -4 }, { -2836, 10, -4 }, { -30098, 10, -4 }, { -2914, 10, -4 }, { -47638, 10, -4 }, { -49174, 10, -4 }, { 3206, 10, -4 }, { 18546, 10, -4 }, { 3715, 10, -3 }, { 46299, 10, -4 }, { 21679, 10, -4 }, { 43255, 10, -4 }, { 11653, 10, -4 }, { -11499, 10, -4 }, { 17313, 10, -4 }, { -5812, 10, -4 }, { 8637, 10, -4 } }, z { { -5405, 10, -4 }, { -21189, 10, -4 }, { -94, 10, -3 }, { -2709, 10, -4 }, { 3298, 10, -4 }, { 182, 10, -4 }, { 14508, 10, -4 }, { -4615, 10, -4 }, { 24182, 10, -4 }, { 509, 10, -3 }, { 1925, 10, -3 }, { -3679, 10, -4 }, { -4245, 10, -4 }, { -8097, 10, -4 }, { -966, 10, -4 }, { -7057, 10, -4 }, { -12401, 10, -4 }, { -3419, 10, -4 }, { -2609, 10, -3 }, { -9796, 10, -4 }, { -8392, 10, -4 }, { 10389, 10, -4 }, { -3098, 10, -3 }, { -222, 10, -2 }, { 587, 10, -4 }, { 591, 10, -4 }, { 19169, 10, -4 }, { 14279, 10, -4 }, { -2799, 10, -4 }, { 13593, 10, -4 }, { 6821, 10, -4 }, { 23214, 10, -4 }, { 19828, 10, -4 }, { -6377, 10, -4 }, { 18143, 10, -4 }, { 14531, 10, -4 }, { -5735, 10, -4 }, { -14507, 10, -4 }, { 34053, 10, -4 }, { 25453, 10, -4 }, { 5203, 10, -4 }, { 1629, 10, -4 }, { 1946, 10, -3 }, { 26047, 10, -4 }, { 1746, 10, -4 }, { -108, 10, -3 }, { -33115, 10, -4 }, { 4715, 10, -4 }, { 5304, 10, -4 }, { 1472, 10, -3 }, { -41637, 10, -4 }, { -26244, 10, -4 }, { -3008, 10, -4 }, { 29828, 10, -4 }, { 2112, 10, -3 }, { -12848, 10, -4 }, { 16751, 10, -4 }, { 4189, 10, -4 }, { 33357, 10, -4 }, { 27323, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F77CE00000001" }, { 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 { 837549, 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 { 61004, 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 { "10006869 2 17986951839041989377", "10162869 55 18339090397843365603", "10675989 125 17185022874780130165", "11578080 2 18049725122541149593", "11582403 64 15651518712962145404", "12422481 6 18114463349039292426", "12633257 1 18341608282625755120", "12788726 201 18337401512568042016", "13140716 1 18338800142433463294", "14081887 123 18341334383860708017", "144659 39 17460297864023609525", "14787075 74 18131060532906078949", "14840074 17 18114191877437144164", "14955137 171 18121530039447633891", "15131766 46 15552743279065041392", "15163728 17 13973147365945995563", "15297060 5 17839506294474846383", "17974551 9 17414148341432514497", "17980427 23 16988290879962957953", "20587220 17 17766275368136112205", "20587220 46 13628094302112287329", "20600515 1 18340216304878230844", "20775438 99 10956882543859227017", "21033648 29 18201734950344036555", "21304303 282 16083869830651076461", "21330990 113 18411694383363683705", "3493558 16 17344064340638480146", "350125 39 18267030462251494070", "392239 28 18343865506672126344", "394222 165 16953694784780187350", "469060 322 18408315592626614548", "5171179 24 17905885873229335375", "77296 10 16661755579898918328", "9981440 41 17763136368936462586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65244, 10, -2 }, { 1005, 10, -2 }, { 41, 10, -1 }, { 251, 10, -2 }, { 785, 10, -2 }, { 92, 10, -2 }, { 44, 10, -2 }, { -36, 10, -2 }, { -723, 10, -2 }, { -219, 10, -2 }, { 19, 10, -2 }, { -18, 10, -2 }, { -142, 10, -2 }, { 41, 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 { 1447852, 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 { 347, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 39, 14, 17, 5, 29, 47, 37, 49, 11, 15, 28, 8, 32, 48, 44, 36, 25, 30, 41, 26, 23, 42, 35, 33, 19, 13, 12, 38, 20, 40, 27, 34, 45, 4, 46, 31, 9, 22, 24, 10, 7, 18, 50, 3, 43, 6, 2, 16 } } } } }, 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 { "42", "1 -0.57", "12 0.72", "13 -0.09", "14 -0.05", "15 -0.07", "16 -0.24", "17 0.05", "19 -0.15", "2 -0.57", "20 0.57", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.73", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 0.03", "45 0.37", "46 0.27", "47 0.15", "48 0.4", "49 0.4", "5 -0.88", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.3", "60 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 { 72, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "5 4 13 14 15 16 rings", "6 17 18 19 21 23 24 rings", "6 18 21 22 26 27 28 rings", "6 25 29 30 31 32 33 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 33, 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 21 } } }