PC-Compounds ::= { { id { id cid 68454115 }, 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 }, element { f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 25, 29, 22, 24, 18, 46, 20, 13, 14, 37, 15, 16, 20, 14, 15, 14, 19, 11, 12, 13, 30, 12, 31, 32, 33, 34, 35, 36, 17, 18, 38, 39, 19, 21, 23, 40, 41, 22, 22, 42, 43, 44, 45, 25, 26, 27, 28, 47, 29, 48, 29, 49 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 4, top 16, bottom 23, below 40, 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 }, conformers { { x { { 48522, 10, -4 }, { 66459, 10, -4 }, { 29657, 10, -4 }, { -30759, 10, -4 }, { 12204, 10, -4 }, { -41962, 10, -4 }, { -601, 10, -3 }, { -24259, 10, -4 }, { -20744, 10, -4 }, { -64918, 10, -4 }, { -76846, 10, -4 }, { -73336, 10, -4 }, { -51211, 10, -4 }, { -2831, 10, -3 }, { -11147, 10, -4 }, { -15415, 10, -4 }, { -241, 10, -3 }, { -18474, 10, -4 }, { -7785, 10, -4 }, { 7388, 10, -4 }, { 11608, 10, -4 }, { 16353, 10, -4 }, { -7487, 10, -4 }, { 38806, 10, -4 }, { 48317, 10, -4 }, { 38638, 10, -4 }, { 57656, 10, -4 }, { 47976, 10, -4 }, { 57486, 10, -4 }, { -6561, 10, -3 }, { -7525, 10, -3 }, { -8557, 10, -3 }, { -79696, 10, -4 }, { -6937, 10, -3 }, { -48127, 10, -4 }, { -51303, 10, -4 }, { -45005, 10, -4 }, { -24582, 10, -4 }, { -11413, 10, -4 }, { -19801, 10, -4 }, { -1692, 10, -4 }, { 17973, 10, -4 }, { 2113, 10, -4 }, { -10077, 10, -4 }, { -6289, 10, -4 }, { -32613, 10, -4 }, { 31362, 10, -4 }, { 65058, 10, -4 }, { 47862, 10, -4 } }, y { { -15396, 10, -4 }, { -954, 10, -3 }, { 4055, 10, -4 }, { 35139, 10, -4 }, { 2522, 10, -3 }, { -1623, 10, -3 }, { 12162, 10, -4 }, { -2186, 10, -4 }, { -25755, 10, -4 }, { -10072, 10, -4 }, { -2956, 10, -4 }, { -16731, 10, -4 }, { -5332, 10, -4 }, { -14659, 10, -4 }, { -732, 10, -4 }, { 23324, 10, -4 }, { -11512, 10, -4 }, { 27898, 10, -4 }, { -2384, 10, -3 }, { 14282, 10, -4 }, { -9778, 10, -4 }, { 2324, 10, -4 }, { 3699, 10, -3 }, { 672, 10, -4 }, { -9192, 10, -4 }, { 7086, 10, -4 }, { -12643, 10, -4 }, { 3633, 10, -4 }, { -6232, 10, -4 }, { -13748, 10, -4 }, { 5315, 10, -4 }, { -1902, 10, -4 }, { -2493, 10, -3 }, { -177, 10, -2 }, { 2178, 10, -4 }, { -421, 10, -4 }, { -25615, 10, -4 }, { 20304, 10, -4 }, { 31665, 10, -4 }, { 19441, 10, -4 }, { -32825, 10, -4 }, { -18566, 10, -4 }, { 31791, 10, -4 }, { 40626, 10, -4 }, { 45868, 10, -4 }, { 37908, 10, -4 }, { 14861, 10, -4 }, { -20323, 10, -4 }, { 8638, 10, -4 } }, z { { -19099, 10, -4 }, { 24312, 10, -4 }, { -14165, 10, -4 }, { 6433, 10, -4 }, { -14093, 10, -4 }, { 5007, 10, -4 }, { -7797, 10, -4 }, { -1306, 10, -4 }, { 2074, 10, -4 }, { 8669, 10, -4 }, { 2989, 10, -4 }, { -1818, 10, -4 }, { 5099, 10, -4 }, { 1766, 10, -4 }, { -4412, 10, -4 }, { -7692, 10, -4 }, { -4417, 10, -4 }, { 6529, 10, -4 }, { -108, 10, -3 }, { -11109, 10, -4 }, { -7773, 10, -4 }, { -10954, 10, -4 }, { 11861, 10, -4 }, { -4607, 10, -4 }, { -7224, 10, -4 }, { 778, 10, -3 }, { 2545, 10, -4 }, { 1755, 10, -3 }, { 14932, 10, -4 }, { 18836, 10, -4 }, { -3818, 10, -4 }, { 9323, 10, -4 }, { 1288, 10, -4 }, { -1185, 10, -3 }, { 12472, 10, -4 }, { -4713, 10, -4 }, { 7331, 10, -4 }, { -12925, 10, -4 }, { -13588, 10, -4 }, { 13353, 10, -4 }, { -824, 10, -4 }, { -7722, 10, -4 }, { 12511, 10, -4 }, { 21866, 10, -4 }, { 5553, 10, -4 }, { 15569, 10, -4 }, { 995, 10, -3 }, { 509, 10, -4 }, { 27187, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041486E300000001" }, { 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 { 832729, 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 { 45706, 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 18200315549388913556", "10319926 262 18270393864321136650", "10674148 151 13407064903543604479", "1100329 8 18264775531242931115", "11456790 92 18334871537156114009", "11646440 116 18341343266385800523", "12166972 35 17967537899896324741", "12788726 201 18337410317023963596", "13004483 165 18336547208780430940", "13140716 1 18194122043090852175", "14178342 30 18266183837823171052", "14347424 109 18334853961269093384", "14705955 166 17988638562941116960", "15131766 46 15481806035472206330", "15188451 53 18260261932672953608", "16728300 4 17532912940405891122", "19841028 212 16443333244798476402", "20028762 73 18342184362379213799", "20567600 234 16486977336111980099", "20642791 105 18334573495731633709", "21033648 29 17631718393252563650", "21792934 111 18336537283353596249", "23559900 14 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10, -2 }, { -27, 10, -2 }, { -1014, 10, -2 }, { -678, 10, -2 }, { 264, 10, -2 }, { -42, 10, -2 }, { -261, 10, -2 }, { 18, 10, -2 }, { -11, 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 { 1175986, 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 { 3, 10, 2 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 55, 41, 86, 56, 70, 37, 63, 21, 68, 18, 42, 80, 17, 5, 78, 74, 77, 81, 9, 22, 20, 16, 50, 48, 53, 64, 75, 33, 38, 34, 6, 83, 10, 49, 67, 47, 57, 54, 71, 60, 36, 66, 4, 79, 30, 24, 7, 46, 65, 19, 85, 11, 61, 35, 32, 59, 13, 15, 69, 72, 3, 45, 73, 82, 25, 29, 26, 27, 31, 44, 40, 43, 28, 58, 2, 51, 12, 84, 52, 76, 8, 14, 23, 62, 39 } } } } }, 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 { "40", "1 -0.19", "10 -0.19", "11 -0.2", "12 -0.2", "13 0.46", "14 0.72", "15 0.43", "16 0.3", "17 0.03", "18 0.28", "19 0.16", "2 -0.19", "20 0.62", "21 -0.18", "22 0.09", "24 0.08", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.16", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "37 0.4", "4 -0.68", "41 0.15", "42 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.87", "7 -0.48", "8 -0.62", "9 -0.62" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "4 6 8 9 14 cation", "6 24 25 26 27 28 29 rings", "6 7 15 17 20 21 22 rings", "6 8 9 14 15 17 19 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 5 } } }