PC-Compounds ::= { { id { id cid 51958066 }, 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 { s, s, o, o, o, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 10, 12, 11, 25, 7, 9, 26, 26, 10, 13, 19, 20, 27, 14, 15, 16, 17, 18, 11, 14, 13, 21, 22, 28, 17, 29, 18, 30, 31, 32, 33, 34, 35, 36, 37, 38, 23, 39, 24, 40, 24, 41, 42, 26, 43, 44 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 10, right 14, rtop 8, rbottom 28, 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 }, conformers { { x { { 29793, 10, -4 }, { 1273, 10, -4 }, { -55955, 10, -4 }, { -13936, 10, -4 }, { 3786, 10, -4 }, { 30798, 10, -4 }, { -61784, 10, -4 }, { -14624, 10, -4 }, { -42402, 10, -4 }, { 22603, 10, -4 }, { 8494, 10, -4 }, { 45394, 10, -4 }, { 43908, 10, -4 }, { 0, 10, 0 }, { -22077, 10, -4 }, { -21061, 10, -4 }, { -35966, 10, -4 }, { -34949, 10, -4 }, { -71072, 10, -4 }, { -69125, 10, -4 }, { 58038, 10, -4 }, { 55501, 10, -4 }, { 69348, 10, -4 }, { 68119, 10, -4 }, { 7632, 10, -4 }, { -1736, 10, -4 }, { -54083, 10, -4 }, { 3692, 10, -4 }, { -17203, 10, -4 }, { -15391, 10, -4 }, { -41611, 10, -4 }, { -3991, 10, -3 }, { -78953, 10, -4 }, { -75767, 10, -4 }, { -6562, 10, -3 }, { -76911, 10, -4 }, { -73755, 10, -4 }, { -62214, 10, -4 }, { 59074, 10, -4 }, { 54656, 10, -4 }, { 7923, 10, -3 }, { 77029, 10, -4 }, { 17965, 10, -4 }, { 7079, 10, -4 } }, y { { -14002, 10, -4 }, { 10379, 10, -4 }, { -11174, 10, -4 }, { 31305, 10, -4 }, { 44772, 10, -4 }, { 1539, 10, -4 }, { 1779, 10, -4 }, { -13689, 10, -4 }, { -11994, 10, -4 }, { -4743, 10, -4 }, { -446, 10, -3 }, { -9383, 10, -4 }, { -1025, 10, -4 }, { -14598, 10, -4 }, { -8736, 10, -4 }, { -17793, 10, -4 }, { -7888, 10, -4 }, { -16947, 10, -4 }, { 1854, 10, -4 }, { 5335, 10, -4 }, { -12904, 10, -4 }, { 3972, 10, -4 }, { -7821, 10, -4 }, { 51, 10, -3 }, { 21878, 10, -4 }, { 33835, 10, -4 }, { 9456, 10, -4 }, { -24056, 10, -4 }, { -552, 10, -3 }, { -21687, 10, -4 }, { -4097, 10, -4 }, { -20157, 10, -4 }, { -5675, 10, -4 }, { 11647, 10, -4 }, { -661, 10, -4 }, { -2045, 10, -4 }, { 15228, 10, -4 }, { 527, 10, -3 }, { -19403, 10, -4 }, { 10488, 10, -4 }, { -10422, 10, -4 }, { 4368, 10, -4 }, { 24696, 10, -4 }, { 17756, 10, -4 } }, z { { 114, 10, -2 }, { -8047, 10, -4 }, { -1805, 10, -4 }, { 543, 10, -3 }, { 182, 10, -4 }, { -916, 10, -3 }, { -447, 10, -4 }, { 1087, 10, -4 }, { -861, 10, -4 }, { -1056, 10, -4 }, { -1801, 10, -4 }, { 5691, 10, -4 }, { -5418, 10, -4 }, { 212, 10, -3 }, { 11787, 10, -4 }, { -10588, 10, -4 }, { 10814, 10, -4 }, { -11562, 10, -4 }, { 11599, 10, -4 }, { -13285, 10, -4 }, { 10682, 10, -4 }, { -11736, 10, -4 }, { 4246, 10, -4 }, { -6819, 10, -4 }, { 4255, 10, -4 }, { 3293, 10, -4 }, { 1118, 10, -4 }, { 5975, 10, -4 }, { 20959, 10, -4 }, { -19009, 10, -4 }, { 19282, 10, -4 }, { -2068, 10, -3 }, { 10484, 10, -4 }, { 12938, 10, -4 }, { 20752, 10, -4 }, { -15508, 10, -4 }, { -1263, 10, -3 }, { -21784, 10, -4 }, { 19317, 10, -4 }, { -20387, 10, -4 }, { 7949, 10, -4 }, { -11697, 10, -4 }, { 2034, 10, -4 }, { 14384, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0318D13200000001" }, { 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 { 77822, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45797, 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 { "10050765 1 18051975020142998799", "102385 1 17693663614681515095", "10906281 52 18337690658013380459", "10940486 97 17916298531648224695", "11135609 187 17606978453936696340", "11646440 116 18341902887539029537", "12166972 35 17822293509046722348", "12236239 1 18409729586055102058", "12516196 113 18410572911684239146", "12788726 201 18335133142701522362", "13533116 47 18187078430724343866", "13590594 115 18409731759909986233", "13899415 154 18336552693548366522", "14028597 1 17895188844686766058", "14068700 675 18060135462136842745", "14251752 14 18113613465474681335", "14251764 18 18113338626534159839", "14294032 229 18196945365887592632", "14347332 77 18268153068198047590", "14464042 87 18334860502551608304", "14849402 71 18262527030106631997", "15183329 4 18411697686620763287", "15276724 80 18412262835513420972", "15439362 3 18050003599615025960", "15849732 13 17917991698404035127", "16087824 20 18339643314262747805", "16992727 255 18042399128527067965", "17980427 23 17203342130014606281", "18006028 8 18411134736092166420", "18336668 15 18259991453171801613", "19301679 30 18337956662676562578", "200 152 18186798085154882182", "20642791 35 18268715090311867188", "20832881 197 18334293197068767433", "21236236 1 18338517443407228785", "21267235 1 17749107756471776178", "21285901 2 17988374667339284446", "21304253 13 18272651263748932609", "21365058 27 11169913862170171265", "21641784 216 18114195103263753708", "21792934 111 18337095814165471944", "21792961 116 18114453462309725694", "23402539 116 18272930539781424502", "23559900 14 16343415197874339115", "23576562 1 18267296724511480671", "24771293 8 18057308695314849640", "249057 3 18272647987722711271", "3009799 131 18409165515140927819", "314173 85 18342466945467600606", "335352 9 18411980278547265055", "345986 75 17970045795519149482", "4073 2 16153717565209943274", "4098825 35 16950281806108436935", "4258327 124 11023240188246870554", "4340502 62 10665222653385152056", "5171179 24 18199733886036227713", "6009941 240 17095246908441325371", "6081469 158 17489591125566480422", "6086070 43 18265314245117725791", "6328613 192 18410296951261004685", "7164475 11 18337956684815296542", "7226269 152 18334011670963892625" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52018, 10, -2 }, { 1793, 10, -2 }, { 294, 10, -2 }, { 122, 10, -2 }, { 264, 10, -2 }, { 478, 10, -2 }, { 3, 10, -2 }, { -456, 10, -2 }, { 82, 10, -2 }, { 67, 10, -2 }, { -43, 10, -2 }, { 38, 10, -2 }, { -21, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1090315, 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 { 295, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 18, 78, 67, 57, 29, 81, 71, 47, 72, 46, 65, 19, 50, 56, 76, 69, 60, 52, 80, 84, 68, 15, 70, 79, 58, 33, 41, 17, 42, 63, 40, 61, 25, 9, 55, 45, 24, 73, 62, 35, 64, 38, 51, 75, 83, 34, 20, 27, 59, 5, 23, 7, 31, 39, 43, 49, 82, 14, 10, 6, 77, 54, 11, 21, 37, 12, 74, 48, 36, 4, 3, 53, 26, 28, 16, 8, 32, 66, 30, 2, 13, 22 } } } } }, 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 { "33", "1 -0.08", "10 0.33", "11 0.15", "12 0.04", "13 0.23", "14 -0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.33", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.12", "26 0.91", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "5 -0.9", "6 -0.57", "7 0.28", "8 0.03", "9 0.08" } }, { 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 { 7, 10, 0 } }, { 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 5 acceptor", "1 6 acceptor", "3 4 5 26 anion", "3 7 19 20 hydrophobe", "5 1 6 10 12 13 rings", "6 12 13 21 22 23 24 rings", "6 8 9 15 16 17 18 rings" } } }, count { heavy-atom 26, 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 1 } } }