PC-Compounds ::= { { id { id cid 58306274 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 24, 16, 19, 21, 16, 20, 21, 19, 21, 35, 8, 9, 14, 10, 15, 11, 12, 11, 27, 28, 29, 13, 30, 16, 19, 17, 31, 18, 32, 18, 33, 34, 22, 23, 24, 36, 25, 37, 26, 26, 38, 39 }, order { single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 12, ltop 9, lbottom 30, right 13, rtop 16, rbottom 19, 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 }, conformers { { x { { -59957, 10, -4 }, { -1197, 10, -3 }, { 15873, 10, -4 }, { -29267, 10, -4 }, { -21578, 10, -4 }, { -6853, 10, -4 }, { 38891, 10, -4 }, { 49659, 10, -4 }, { 26409, 10, -4 }, { 44604, 10, -4 }, { 29764, 10, -4 }, { 13039, 10, -4 }, { 2483, 10, -4 }, { 41075, 10, -4 }, { 62709, 10, -4 }, { -10936, 10, -4 }, { 54217, 10, -4 }, { 64945, 10, -4 }, { 4782, 10, -4 }, { -3503, 10, -3 }, { -2003, 10, -3 }, { -40115, 10, -4 }, { -42892, 10, -4 }, { -53062, 10, -4 }, { -55837, 10, -4 }, { -60923, 10, -4 }, { 48514, 10, -4 }, { 46895, 10, -4 }, { 23451, 10, -4 }, { 11918, 10, -4 }, { 32874, 10, -4 }, { 7099, 10, -3 }, { 56168, 10, -4 }, { 75082, 10, -4 }, { -5732, 10, -4 }, { -34001, 10, -4 }, { -39042, 10, -4 }, { -61951, 10, -4 }, { -7103, 10, -3 } }, y { { 23601, 10, -4 }, { 16189, 10, -4 }, { -21996, 10, -4 }, { -27602, 10, -4 }, { -5294, 10, -4 }, { -2401, 10, -3 }, { 6652, 10, -4 }, { -1436, 10, -4 }, { 797, 10, -4 }, { -13108, 10, -4 }, { -10416, 10, -4 }, { 5649, 10, -4 }, { -2267, 10, -4 }, { 18147, 10, -4 }, { 1721, 10, -4 }, { 3952, 10, -4 }, { 2143, 10, -3 }, { 13285, 10, -4 }, { -16813, 10, -4 }, { 3, 10, -3 }, { -19407, 10, -4 }, { 7866, 10, -4 }, { -2682, 10, -4 }, { 1299, 10, -3 }, { 2444, 10, -4 }, { 10278, 10, -4 }, { -12999, 10, -4 }, { -22594, 10, -4 }, { -15722, 10, -4 }, { 16443, 10, -4 }, { 24522, 10, -4 }, { -4573, 10, -4 }, { 30393, 10, -4 }, { 16026, 10, -4 }, { -34096, 10, -4 }, { 9908, 10, -4 }, { -8702, 10, -4 }, { 349, 10, -4 }, { 14197, 10, -4 } }, z { { -208, 10, -2 }, { 1644, 10, -4 }, { -693, 10, -4 }, { 237, 10, -3 }, { 1899, 10, -4 }, { 2069, 10, -4 }, { 59, 10, -4 }, { -3867, 10, -4 }, { -4934, 10, -4 }, { -11716, 10, -4 }, { -11603, 10, -4 }, { -3313, 10, -4 }, { -898, 10, -4 }, { 7498, 10, -4 }, { -502, 10, -4 }, { 773, 10, -4 }, { 10954, 10, -4 }, { 6985, 10, -4 }, { 149, 10, -4 }, { 2756, 10, -4 }, { 2349, 10, -4 }, { -7602, 10, -4 }, { 13956, 10, -4 }, { -6764, 10, -4 }, { 14796, 10, -4 }, { 4436, 10, -4 }, { -21931, 10, -4 }, { -6781, 10, -4 }, { -18702, 10, -4 }, { -3931, 10, -4 }, { 10633, 10, -4 }, { -3568, 10, -4 }, { 16783, 10, -4 }, { 978, 10, -3 }, { 2661, 10, -4 }, { -16365, 10, -4 }, { 22147, 10, -4 }, { 23525, 10, -4 }, { 5249, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0379AEE200000001" }, { 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 { 1244857, 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 { 45758, 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 { "10 15 18114467854523478080", "10835480 77 18200870777286269520", "11089746 13 16630526250088145696", "11646440 116 18410867559341783009", "12236239 1 16773799173275261149", "12403259 118 17458350749505978597", "12403259 415 18335423443435261732", "12422481 6 17675925378284371903", "12616971 3 17240768436208257510", "12969540 114 18411973634053581527", "13103583 49 15285361721343567415", "13402501 40 18412824694392200600", "13533116 47 18272092639523735038", "13878862 14 18059841871331806648", "14123256 34 10879982593238371293", "14856354 85 15647062572886581179", "15183329 4 15195567888242940177", "15196674 1 18341898545195509746", "15238133 3 16950568766022336660", "16079462 125 18408599249541709053", "17138139 8 14476374033810945109", "17980427 23 18190461752166139772", "18608769 82 18339361976787859107", "19304671 126 17248895782070842877", "20157964 124 17989490710464811918", "20281389 69 18335421270266160377", "20511986 3 18341601629621602310", "20567600 254 18410567379850653916", "20645477 56 18407759244206381429", "20715895 44 18408880724639888436", "21033648 144 18343019986904947239", "21033648 29 18113338570736131789", "21150785 3 17418367005004216981", "21236236 1 18270399511765417367", "21279426 13 18412267203268190734", "21859007 373 17969492719679866676", "23081809 10 14851895754709416789", "23522609 53 14057585396314274295", "23559900 14 18272375291384359446", "23569914 152 16830084002878203445", "2838139 119 17632860823539450153", "2916195 48 18411982472700572553", "335352 9 18413393129482615174", "34934 24 18411697686067109015", "3545911 37 18412269436882864284", "4015057 19 17846492677647789625", "4073 2 18337114578983219586", "4340502 62 18410578374782269950", "465052 167 12540692622558679864", "5104073 3 18411142458776395850", "5385378 56 18262524680374458123", "53917941 68 18410564111660415703", "5969126 39 18055910146610812287", "59755656 215 18339083696844362494", "7226269 152 18411982468195005193", "9995097 60 18412549829269483346", "999808 66 9007060196754239137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51344, 10, -2 }, { 1716, 10, -2 }, { 244, 10, -2 }, { 127, 10, -2 }, { 88, 10, -2 }, { 67, 10, -2 }, { 18, 10, -2 }, { -1055, 10, -2 }, { -47, 10, -2 }, { -69, 10, -2 }, { 2, 10, -1 }, { -127, 10, -2 }, { -49, 10, -2 }, { 308, 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 { 1137642, 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 { 2802, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 2, 4, 6, 8, 5, 7 } } } } }, 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 { "37", "1 -0.11", "10 0.28", "11 -0.29", "12 -0.15", "13 0.03", "14 -0.15", "15 -0.15", "16 0.62", "17 -0.15", "18 -0.15", "19 0.62", "2 -0.57", "20 0.12", "21 0.69", "22 -0.15", "23 -0.15", "24 0.11", "25 -0.15", "26 -0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.03", "8 -0.14", "9 -0.03" } }, { 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 { 26, 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 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 7 8 9 10 11 rings", "6 20 22 23 24 25 26 rings", "6 5 6 13 16 19 21 rings", "6 7 8 14 15 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 14 } } }