PC-Compounds ::= { { id { id cid 53362007 }, 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 { cl, cl, s, s, f, f, f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 26, 28, 22, 23, 23, 31, 31, 31, 19, 21, 16, 17, 18, 12, 14, 15, 19, 43, 20, 21, 23, 16, 32, 33, 17, 34, 35, 36, 37, 38, 39, 40, 41, 42, 20, 44, 45, 22, 24, 25, 46, 26, 28, 27, 29, 31, 30, 30, 47, 48 }, order { single, single, single, single, double, single, single, single, 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, single, single, single, double, double, single, single, single, double, single, single } }, stereo { planar { left 22, ltop 3, lbottom 21, right 24, rtop 25, rbottom 46, parity same, type planar } }, 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 { { -29653, 10, -4 }, { -4181, 10, -3 }, { -11887, 10, -4 }, { 13809, 10, -4 }, { -70697, 10, -4 }, { -57708, 10, -4 }, { -50284, 10, -4 }, { 2721, 10, -3 }, { 2828, 10, -4 }, { 80244, 10, -4 }, { 53974, 10, -4 }, { 45144, 10, -4 }, { 10268, 10, -4 }, { 59531, 10, -4 }, { 64678, 10, -4 }, { 69505, 10, -4 }, { 74651, 10, -4 }, { 89732, 10, -4 }, { 31975, 10, -4 }, { 24004, 10, -4 }, { 779, 10, -4 }, { -12516, 10, -4 }, { 5321, 10, -4 }, { -23403, 10, -4 }, { -36874, 10, -4 }, { -40645, 10, -4 }, { -53401, 10, -4 }, { -45857, 10, -4 }, { -62386, 10, -4 }, { -58614, 10, -4 }, { -57914, 10, -4 }, { 51447, 10, -4 }, { 64479, 10, -4 }, { 69968, 10, -4 }, { 60399, 10, -4 }, { 73761, 10, -4 }, { 64221, 10, -4 }, { 69696, 10, -4 }, { 82712, 10, -4 }, { 94219, 10, -4 }, { 85019, 10, -4 }, { 97968, 10, -4 }, { 48643, 10, -4 }, { 24731, 10, -4 }, { 2822, 10, -3 }, { -22825, 10, -4 }, { -72378, 10, -4 }, { -65741, 10, -4 } }, y { { -18948, 10, -4 }, { 33976, 10, -4 }, { 9953, 10, -4 }, { 13563, 10, -4 }, { -24897, 10, -4 }, { -3057, 10, -3 }, { -31305, 10, -4 }, { -2641, 10, -4 }, { 17886, 10, -4 }, { -13611, 10, -4 }, { -1707, 10, -4 }, { 8691, 10, -4 }, { 16487, 10, -4 }, { -6444, 10, -4 }, { 2537, 10, -4 }, { -17843, 10, -4 }, { -8862, 10, -4 }, { -245, 10, -2 }, { 7267, 10, -4 }, { 19837, 10, -4 }, { 15811, 10, -4 }, { 12136, 10, -4 }, { 13647, 10, -4 }, { 10766, 10, -4 }, { 7138, 10, -4 }, { -6262, 10, -4 }, { -9632, 10, -4 }, { 17169, 10, -4 }, { 399, 10, -4 }, { 13799, 10, -4 }, { -23842, 10, -4 }, { -10158, 10, -4 }, { 1735, 10, -4 }, { 11308, 10, -4 }, { 5458, 10, -4 }, { -20742, 10, -4 }, { -26604, 10, -4 }, { -17046, 10, -4 }, { -5121, 10, -4 }, { -27702, 10, -4 }, { -33207, 10, -4 }, { -21159, 10, -4 }, { 17174, 10, -4 }, { 26138, 10, -4 }, { 25463, 10, -4 }, { 12369, 10, -4 }, { -1949, 10, -4 }, { 21488, 10, -4 } }, z { { -8874, 10, -4 }, { -2514, 10, -4 }, { 14514, 10, -4 }, { 29732, 10, -4 }, { 5877, 10, -4 }, { -10612, 10, -4 }, { 9753, 10, -4 }, { -8126, 10, -4 }, { -19789, 10, -4 }, { 467, 10, -4 }, { -831, 10, -4 }, { 1371, 10, -4 }, { 2497, 10, -4 }, { 11882, 10, -4 }, { -9906, 10, -4 }, { 9541, 10, -4 }, { -12251, 10, -4 }, { -178, 10, -3 }, { -2634, 10, -4 }, { 138, 10, -4 }, { -7902, 10, -4 }, { -2486, 10, -4 }, { 15337, 10, -4 }, { -10073, 10, -4 }, { -5293, 10, -4 }, { -4405, 10, -4 }, { 124, 10, -4 }, { -1652, 10, -4 }, { 3764, 10, -4 }, { 2878, 10, -4 }, { 1255, 10, -4 }, { 18305, 10, -4 }, { 17305, 10, -4 }, { -5921, 10, -4 }, { -19578, 10, -4 }, { 19225, 10, -4 }, { 554, 10, -3 }, { -1765, 10, -3 }, { -18679, 10, -4 }, { 7689, 10, -4 }, { -6481, 10, -4 }, { -8187, 10, -4 }, { 573, 10, -3 }, { -8802, 10, -4 }, { 8513, 10, -4 }, { -2082, 10, -3 }, { 7323, 10, -4 }, { 5758, 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 "032E3D5700000001" }, { 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 { 619971, 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 { 40597, 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 { "10299344 5 18187368701461247324", "10319926 262 18272642459487910609", "11524674 6 17561076999327814999", "11545043 162 18272928358534143617", "11646440 116 16917068863143202984", "117089 54 17680439041580293331", "11963148 33 18335413522889833730", "11991303 11 14129352805456141648", "12166972 35 18408325506065540748", "12741549 16 16917348135372196473", "12895837 130 10159696915422922015", "13383668 90 17894913971059341694", "13540713 5 15504319458799877469", "1361 4 18265334104434760718", "13668630 136 18339080394431236574", "13673619 4 18343018925731844969", "13690498 29 17603860088134879349", "13782708 43 18271238421376759800", "13911987 19 14345788357948158673", "14068700 675 18260832566819415444", "14178184 131 18201716301237906502", "14251751 18 18342175596070958497", "14344974 204 18200030775877606071", "14420673 8 18410856560104045791", "14767858 380 16225763008758847648", "14856354 85 18410011014182460901", "15183329 4 17022901238230822874", "15198563 99 15502651538868525846", "15230672 131 18337948987411391619", "15352257 5 18409449176630895694", "15849732 13 12396595013799608584", "18393751 57 16475123742236138649", "2026 5 18413106165016396031", "20691028 202 10231164055086192994", "21424621 283 10807937063626440908", "21781051 124 18130517370980002686", "21814621 53 18130495388451496344", "23522609 53 17970376761811109812", "23559900 14 18272079556542129457", "23569943 247 17896311424911157522", "23576562 1 14780125210980155511", "25025965 108 18129931386759179607", "3383291 50 17561083609267055255", "397830 11 17988068006832800288", "4107672 100 18114741530050920325", "439807 62 18408324419074551555", "44880168 125 18196368337622172851", "5104073 3 18130787901430775841", "5265222 85 18200038493980581972", "57527293 21 17558834134080151085", "57527585 21 12830582226071198235", "58083652 198 16200137795135918024", "6009941 240 18129944459984870129", "636775 72 10015570710693402022", "636775 8 18341619167006962942", "9831232 110 18340210666594077958", "999808 66 18187936113854235755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59592, 10, -2 }, { 2365, 10, -2 }, { 323, 10, -2 }, { 158, 10, -2 }, { 3694, 10, -2 }, { 155, 10, -2 }, { -86, 10, -2 }, { 1987, 10, -2 }, { 107, 10, -2 }, { -497, 10, -2 }, { -8, 10, -2 }, { 99, 10, -2 }, { -6, 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 { 1224839, 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 { 3494, 10, -1 } } } } }, 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, 24, 23, 21, 16, 17, 9, 27, 19, 2, 6, 11, 12, 26, 14, 20, 8, 4, 13, 10, 18, 22, 7, 25, 3, 5, 15 } } } } }, 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 { "35", "1 -0.18", "10 -0.81", "11 -0.55", "12 -0.42", "13 -0.42", "14 0.27", "15 0.27", "16 0.27", "17 0.27", "18 0.27", "19 0.57", "2 -0.18", "20 0.36", "21 0.62", "22 0.12", "23 0.58", "24 -0.18", "25 0.03", "26 0.18", "27 -0.14", "28 0.18", "29 -0.15", "3 -0.24", "30 -0.15", "31 1.16", "4 -0.38", "43 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.57", "9 -0.57" } }, { 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 { "8", "1 10 cation", "1 12 donor", "1 4 acceptor", "1 8 acceptor", "1 9 acceptor", "5 3 13 21 22 23 rings", "6 10 11 14 15 16 17 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }