PC-Compounds ::= { { id { id cid 56846654 }, 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 }, element { f, f, f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 23, 24, 24, 26, 27, 27, 28 }, aid2 { 23, 25, 25, 25, 26, 16, 15, 20, 9, 20, 40, 22, 41, 11, 12, 18, 19, 15, 29, 30, 16, 31, 32, 14, 15, 16, 17, 21, 33, 20, 22, 34, 35, 36, 37, 38, 39, 23, 24, 25, 27, 26, 42, 28, 28, 43, 44 }, order { single, single, single, single, single, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 13, top 17, bottom 21, below 33, 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 }, conformers { { x { { -14, 10, -1 }, { -45273, 10, -4 }, { -33679, 10, -4 }, { -35606, 10, -4 }, { -5197, 10, -4 }, { 17703, 10, -4 }, { 11309, 10, -4 }, { -1076, 10, -3 }, { -22797, 10, -4 }, { 41879, 10, -4 }, { 33563, 10, -4 }, { 3734, 10, -3 }, { 13304, 10, -4 }, { -1712, 10, -4 }, { 18637, 10, -4 }, { 22362, 10, -4 }, { -9091, 10, -4 }, { 56757, 10, -4 }, { 40329, 10, -4 }, { -1587, 10, -4 }, { -5823, 10, -4 }, { -21915, 10, -4 }, { -11811, 10, -4 }, { -359, 10, -3 }, { -34101, 10, -4 }, { -7342, 10, -4 }, { -15565, 10, -4 }, { -13331, 10, -4 }, { 36487, 10, -4 }, { 35868, 10, -4 }, { 42202, 10, -4 }, { 40108, 10, -4 }, { -4212, 10, -4 }, { 58481, 10, -4 }, { 60303, 10, -4 }, { 62976, 10, -4 }, { 43631, 10, -4 }, { 29977, 10, -4 }, { 46389, 10, -4 }, { -8901, 10, -4 }, { -31546, 10, -4 }, { 1057, 10, -4 }, { -20228, 10, -4 }, { -16253, 10, -4 } }, y { { -18697, 10, -4 }, { 17483, 10, -4 }, { 10603, 10, -4 }, { -205, 10, -3 }, { -29523, 10, -4 }, { -1318, 10, -3 }, { 23422, 10, -4 }, { 31748, 10, -4 }, { 28237, 10, -4 }, { 3412, 10, -4 }, { 16071, 10, -4 }, { -2647, 10, -4 }, { 416, 10, -3 }, { 1788, 10, -4 }, { 14089, 10, -4 }, { -4702, 10, -4 }, { 12927, 10, -4 }, { 7249, 10, -4 }, { -6828, 10, -4 }, { 2311, 10, -3 }, { -11715, 10, -4 }, { 16969, 10, -4 }, { -21282, 10, -4 }, { -145, 10, -2 }, { 10753, 10, -4 }, { -2685, 10, -3 }, { -33632, 10, -4 }, { -36416, 10, -4 }, { 24115, 10, -4 }, { 19684, 10, -4 }, { -12355, 10, -4 }, { 3857, 10, -4 }, { 2168, 10, -4 }, { 14507, 10, -4 }, { 11731, 10, -4 }, { -1532, 10, -4 }, { -2566, 10, -4 }, { -1013, 10, -3 }, { -15761, 10, -4 }, { 40276, 10, -4 }, { 31619, 10, -4 }, { -7204, 10, -4 }, { -41076, 10, -4 }, { -4603, 10, -3 } }, z { { -22387, 10, -4 }, { -1444, 10, -4 }, { -18575, 10, -4 }, { -93, 10, -3 }, { 305, 10, -2 }, { -21474, 10, -4 }, { 8798, 10, -4 }, { 13334, 10, -4 }, { 8683, 10, -4 }, { 251, 10, -4 }, { 3021, 10, -4 }, { -13075, 10, -4 }, { -5824, 10, -4 }, { -6965, 10, -4 }, { 1669, 10, -4 }, { -13855, 10, -4 }, { -463, 10, -4 }, { -723, 10, -4 }, { 11685, 10, -4 }, { 7699, 10, -4 }, { -1219, 10, -4 }, { 717, 10, -4 }, { -9415, 10, -4 }, { 12266, 10, -4 }, { -505, 10, -3 }, { 17552, 10, -4 }, { -413, 10, -3 }, { 9354, 10, -4 }, { -3867, 10, -4 }, { 13138, 10, -4 }, { -14634, 10, -4 }, { -21467, 10, -4 }, { -17655, 10, -4 }, { -8751, 10, -4 }, { 8626, 10, -4 }, { -2802, 10, -4 }, { 21228, 10, -4 }, { 12988, 10, -4 }, { 9788, 10, -4 }, { 18442, 10, -4 }, { 1244, 10, -3 }, { 18841, 10, -4 }, { -10515, 10, -4 }, { 13473, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363693E00000002" }, { 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 { 783392, 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 { 47501, 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 { "10119406 146 18197232356329928430", "10906281 52 18130241405708119880", "11578080 2 16268261534106555795", "12035758 1 18270134520714602483", "12160290 23 18117024201946902519", "12293681 25 18058753349971356430", "12553582 1 17695073584331496086", "12788726 201 18337672022255687570", "13140716 1 18128819840125727968", "13149001 5 18339635762860558277", "133893 2 17247246496551970137", "13583140 156 17531258274432746760", "14787075 74 18411695521809514133", "14844126 61 18341602781137113594", "16945 1 18130786750268471508", "17349148 13 18271803502109155636", "20197701 30 18187921721001789799", "20567600 347 18192439575894621587", "20600515 1 16160993218102174967", "20691752 17 18120954805998424980", "21421861 104 17762062034650010929", "23419403 2 17058360629470162739", "23558518 356 18198640855624377292", "23559900 14 18342742901901673804", "24893992 56 17606689291491109795", "2748010 2 17770215273725242148", "3380486 145 17839472420247143899", "3383291 50 18196380212922176078", "35225 105 17752237034371163915", "352729 6 18343310296503025404", "3759504 43 18040718069082531957", "404807 14 15545744483401008630", "404807 78 17676759994849545087", "4340502 62 17968664813531252769", "44802255 64 17531250522259182846", "57527295 17 17832390435698963566", "5845 1 17837809911210497822", "59554788 281 18189061914744396882", "70251023 43 17621869216408505702", "7226269 152 18412254030777541104", "81228 2 18264224649614439362", "9709674 26 18131358488347362356", "9981440 41 18131067100628330246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51905, 10, -2 }, { 705, 10, -2 }, { 401, 10, -2 }, { 18, 10, -1 }, { 707, 10, -2 }, { 136, 10, -2 }, { -18, 10, -2 }, { -229, 10, -2 }, { 102, 10, -2 }, { -4, 10, 0 }, { -186, 10, -2 }, { -31, 10, -2 }, { 13, 10, -1 }, { 54, 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 { 1155113, 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 { 2795, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 6, 5, 3, 1, 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 { "30", "1 -0.19", "11 0.14", "12 0.06", "13 -0.12", "14 0.42", "15 0.03", "16 0.49", "17 -0.12", "2 -0.34", "20 0.49", "21 -0.14", "22 -0.04", "23 0.19", "24 -0.15", "25 1.16", "26 0.19", "27 -0.15", "28 -0.15", "3 -0.34", "4 -0.34", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "5 -0.19", "6 -0.57", "7 -0.62", "8 -0.45", "9 -0.5" } }, { 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 { 32, 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 6 acceptor", "1 8 donor", "1 9 donor", "3 10 18 19 hydrophobe", "3 7 8 20 cation", "5 8 9 17 20 22 rings", "6 10 11 12 13 15 16 rings", "6 21 23 24 26 27 28 rings", "6 7 13 14 15 17 20 rings" } } }, count { heavy-atom 28, 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 34 } } }