PC-Compounds ::= { { id { id cid 54718783 }, 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 }, element { cl, o, o, o, o, n, n, 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, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 14, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 11, 12, 16, 37, 15, 8, 11, 12, 12, 15, 34, 9, 25, 26, 10, 27, 28, 14, 29, 30, 13, 15, 16, 31, 32, 33, 17, 18, 35, 19, 36, 20, 21, 22, 38, 23, 39, 24, 40, 24, 41 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 11, lbottom 15, right 16, rtop 4, rbottom 17, parity same, type planar }, planar { left 17, ltop 16, lbottom 35, right 18, rtop 36, rbottom 19, parity opposite, 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 }, conformers { { x { { -81273, 10, -4 }, { 25175, 10, -4 }, { 41429, 10, -4 }, { 74, 10, -3 }, { -3823, 10, -4 }, { 33721, 10, -4 }, { 18955, 10, -4 }, { 4726, 10, -3 }, { 54265, 10, -4 }, { 68563, 10, -4 }, { 23412, 10, -4 }, { 32126, 10, -4 }, { 9804, 10, -4 }, { 75495, 10, -4 }, { 7365, 10, -4 }, { -739, 10, -4 }, { -14351, 10, -4 }, { -25312, 10, -4 }, { -39092, 10, -4 }, { -41362, 10, -4 }, { -49867, 10, -4 }, { -54404, 10, -4 }, { -6291, 10, -3 }, { -65179, 10, -4 }, { 47003, 10, -4 }, { 53053, 10, -4 }, { 48471, 10, -4 }, { 54453, 10, -4 }, { 68417, 10, -4 }, { 74337, 10, -4 }, { 70118, 10, -4 }, { 85682, 10, -4 }, { 76096, 10, -4 }, { 17723, 10, -4 }, { -17245, 10, -4 }, { -24375, 10, -4 }, { 9935, 10, -4 }, { -33368, 10, -4 }, { -48283, 10, -4 }, { -56033, 10, -4 }, { -7121, 10, -3 } }, y { { 8595, 10, -4 }, { -18276, 10, -4 }, { 2546, 10, -3 }, { -22343, 10, -4 }, { 19, 10, -1 }, { 3415, 10, -4 }, { 21705, 10, -4 }, { -1763, 10, -4 }, { -4238, 10, -4 }, { -9409, 10, -4 }, { -6146, 10, -4 }, { 17354, 10, -4 }, { -387, 10, -4 }, { -1121, 10, -3 }, { 14143, 10, -4 }, { -867, 10, -3 }, { -3891, 10, -4 }, { -11659, 10, -4 }, { -6669, 10, -4 }, { 601, 10, -3 }, { -14625, 10, -4 }, { 10733, 10, -4 }, { -9904, 10, -4 }, { 2775, 10, -4 }, { -11039, 10, -4 }, { 5479, 10, -4 }, { -11446, 10, -4 }, { 5063, 10, -4 }, { -18984, 10, -4 }, { -2369, 10, -4 }, { -18405, 10, -4 }, { -14931, 10, -4 }, { -1715, 10, -4 }, { 31743, 10, -4 }, { 6336, 10, -4 }, { -22485, 10, -4 }, { -2482, 10, -3 }, { 12473, 10, -4 }, { -24526, 10, -4 }, { 20603, 10, -4 }, { -16212, 10, -4 } }, z { { 5218, 10, -4 }, { -587, 10, -3 }, { -3522, 10, -4 }, { -4227, 10, -4 }, { -361, 10, -4 }, { -5059, 10, -4 }, { -2035, 10, -4 }, { -6767, 10, -4 }, { 6552, 10, -4 }, { 4803, 10, -4 }, { -4837, 10, -4 }, { -3567, 10, -4 }, { -3168, 10, -4 }, { 18218, 10, -4 }, { -172, 10, -3 }, { -295, 10, -3 }, { -1354, 10, -4 }, { -1056, 10, -4 }, { 49, 10, -3 }, { 5844, 10, -4 }, { -3405, 10, -4 }, { 7305, 10, -4 }, { -1944, 10, -4 }, { 3411, 10, -4 }, { -12603, 10, -4 }, { -12623, 10, -4 }, { 12458, 10, -4 }, { 12371, 10, -4 }, { -529, 10, -4 }, { -1301, 10, -4 }, { 24475, 10, -4 }, { 16748, 10, -4 }, { 23633, 10, -4 }, { -1007, 10, -4 }, { -1954, 10, -4 }, { -1522, 10, -4 }, { -5867, 10, -4 }, { 9344, 10, -4 }, { -761, 10, -3 }, { 1156, 10, -3 }, { -5023, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342F13F00000001" }, { 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 { 697601, 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 { 40596, 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 { "10411042 1 18051419461749621238", "10595046 47 18272092734213241831", "11089746 13 17346594188255774873", "11315181 36 12463566293191983111", "11719270 70 18273216391588363702", "12236239 1 18060423542904636015", "12838862 33 18271794684957800729", "13140716 1 18267861869241006318", "13167372 99 18412830183370713937", "13533116 47 17676482818433211858", "13862211 1 18409165523968479558", "14123256 10 9583515416970434795", "14251764 18 18410574015590872612", "14347424 109 18411974789711319464", "15183329 4 18343030990521650813", "15196674 1 18341055207034359685", "15419008 145 18262794060465021200", "15537594 2 11025797630163671593", "1577012 14 18341334499867075269", "16728300 4 17607502676074979362", "20028762 73 18272371966769099102", "20281389 69 18260550034969097613", "21150785 3 11887947757266491771", "21267235 1 18335984182551345534", "21344244 181 13262676994573755192", "21792934 111 18411972555547837400", "22224240 67 17060331920854243702", "23522609 53 18043559207229764236", "23559900 14 18200870803504388401", "3004659 81 18410865377867330516", "335352 9 18411141350853635654", "350125 39 18411420614043910508", "3545911 37 18341900693201013911", "4072396 5 18342457045789535998", "4073 2 18115034129362049715", "4340502 62 14836409138170076500", "5104073 3 18339647866009333498", "5207 217 10663814191843185158", "59755656 520 17675925426415664131", "67856867 119 18272368724147469825" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46234, 10, -2 }, { 2063, 10, -2 }, { 205, 10, -2 }, { 91, 10, -2 }, { 696, 10, -2 }, { 71, 10, -2 }, { -27, 10, -2 }, { -207, 10, -2 }, { -75, 10, -1 }, { -118, 10, -2 }, { 23, 10, -2 }, { -108, 10, -2 }, { -15, 10, -2 }, { -157, 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 { 966985, 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 { 2602, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 3, 5, 4, 2 } } } } }, 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 { "29", "1 -0.18", "11 0.62", "12 0.69", "13 0.03", "15 0.62", "16 0.08", "17 -0.15", "18 -0.18", "19 0.03", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "3 -0.57", "34 0.37", "35 0.15", "36 0.15", "37 0.45", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "5 -0.57", "6 -0.42", "7 -0.49", "8 0.3" } }, { 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 { 54, 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 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "6 19 20 21 22 23 24 rings", "6 6 7 11 12 13 15 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }