PC-Compounds ::= { { id { id cid 60189415 }, 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, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 50, 17, 22, 23, 21, 8, 9, 14, 12, 13, 21, 17, 26, 44, 10, 12, 28, 11, 13, 29, 11, 15, 30, 17, 31, 32, 33, 18, 16, 34, 35, 36, 37, 19, 20, 38, 24, 39, 22, 40, 41, 23, 42, 43, 25, 45, 46, 47, 48, 25, 49, 51, 27, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 10, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 11, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 17, below 31, parity clockwise, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 1716, 10, -4 }, { 31334, 10, -4 }, { -58776, 10, -4 }, { 23794, 10, -4 }, { -10089, 10, -4 }, { 12353, 10, -4 }, { 21645, 10, -4 }, { -2077, 10, -4 }, { 192, 10, -4 }, { 7303, 10, -4 }, { 7613, 10, -4 }, { 6083, 10, -4 }, { 9141, 10, -4 }, { -1979, 10, -3 }, { 1896, 10, -4 }, { -30794, 10, -4 }, { 21505, 10, -4 }, { 13938, 10, -4 }, { -40807, 10, -4 }, { -38149, 10, -4 }, { 20739, 10, -4 }, { -52416, 10, -4 }, { -49906, 10, -4 }, { 22644, 10, -4 }, { 26108, 10, -4 }, { 33764, 10, -4 }, { 41036, 10, -4 }, { -8278, 10, -4 }, { -4313, 10, -4 }, { 17102, 10, -4 }, { 1967, 10, -4 }, { 13913, 10, -4 }, { -441, 10, -4 }, { -15234, 10, -4 }, { -24517, 10, -4 }, { -8279, 10, -4 }, { 8365, 10, -4 }, { -263, 10, -2 }, { 11534, 10, -4 }, { -44748, 10, -4 }, { -35872, 10, -4 }, { -31449, 10, -4 }, { -41941, 10, -4 }, { 12878, 10, -4 }, { -49074, 10, -4 }, { -59903, 10, -4 }, { -55575, 10, -4 }, { -46501, 10, -4 }, { 26417, 10, -4 }, { -1687, 10, -4 }, { 32694, 10, -4 }, { 30991, 10, -4 }, { 40231, 10, -4 }, { 43574, 10, -4 }, { 34867, 10, -4 }, { 50314, 10, -4 } }, y { { -36308, 10, -4 }, { -18212, 10, -4 }, { 2584, 10, -4 }, { 24453, 10, -4 }, { -4931, 10, -4 }, { 11592, 10, -4 }, { -12222, 10, -4 }, { -8689, 10, -4 }, { -2296, 10, -4 }, { -19395, 10, -4 }, { -15796, 10, -4 }, { 324, 10, -3 }, { 9496, 10, -4 }, { 5689, 10, -4 }, { -33558, 10, -4 }, { 5168, 10, -4 }, { -15531, 10, -4 }, { 17717, 10, -4 }, { 16622, 10, -4 }, { -8276, 10, -4 }, { 22048, 10, -4 }, { 15282, 10, -4 }, { -8222, 10, -4 }, { 28592, 10, -4 }, { 30813, 10, -4 }, { -11496, 10, -4 }, { 1637, 10, -4 }, { -12793, 10, -4 }, { -1096, 10, -4 }, { -1881, 10, -3 }, { -23298, 10, -4 }, { -151, 10, -4 }, { 99, 10, -2 }, { 15659, 10, -4 }, { 4396, 10, -4 }, { -34629, 10, -4 }, { -40889, 10, -4 }, { 6373, 10, -4 }, { 16369, 10, -4 }, { 16327, 10, -4 }, { 2631, 10, -3 }, { -16558, 10, -4 }, { -10081, 10, -4 }, { -10308, 10, -4 }, { 16566, 10, -4 }, { 23004, 10, -4 }, { -17534, 10, -4 }, { -7496, 10, -4 }, { 34905, 10, -4 }, { -4535, 10, -3 }, { 38953, 10, -4 }, { -1252, 10, -3 }, { -19897, 10, -4 }, { 3001, 10, -4 }, { 10118, 10, -4 }, { 1902, 10, -4 } }, z { { -26897, 10, -4 }, { 2813, 10, -4 }, { 9698, 10, -4 }, { -27837, 10, -4 }, { -5359, 10, -4 }, { -12025, 10, -4 }, { 23115, 10, -4 }, { -17073, 10, -4 }, { 484, 10, -3 }, { -10976, 10, -4 }, { 4037, 10, -4 }, { -22371, 10, -4 }, { 1409, 10, -4 }, { -7361, 10, -4 }, { -13022, 10, -4 }, { 32, 10, -2 }, { 9674, 10, -4 }, { 10883, 10, -4 }, { 1323, 10, -4 }, { 2866, 10, -4 }, { -16162, 10, -4 }, { 11102, 10, -4 }, { 12562, 10, -4 }, { 7353, 10, -4 }, { -5362, 10, -4 }, { 30953, 10, -4 }, { 28617, 10, -4 }, { -25115, 10, -4 }, { 14762, 10, -4 }, { -15858, 10, -4 }, { 9779, 10, -4 }, { -29266, 10, -4 }, { -28171, 10, -4 }, { -7531, 10, -4 }, { -17194, 10, -4 }, { -9111, 10, -4 }, { -8094, 10, -4 }, { 13152, 10, -4 }, { 21371, 10, -4 }, { -8916, 10, -4 }, { 268, 10, -3 }, { 5419, 10, -4 }, { -7275, 10, -4 }, { 27871, 10, -4 }, { 21465, 10, -4 }, { 9066, 10, -4 }, { 11586, 10, -4 }, { 22959, 10, -4 }, { 1532, 10, -3 }, { -27988, 10, -4 }, { -8146, 10, -4 }, { 41488, 10, -4 }, { 28212, 10, -4 }, { 18056, 10, -4 }, { 31744, 10, -4 }, { 34415, 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 "03966AE700000001" }, { 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 { 6168, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50752, 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 { "10006869 2 17907290306424164419", "10764073 3 17617072738623581648", "107951 10 17245020321008954772", "12422481 6 18191840402361496056", "12633257 1 18261104154516978235", "133893 2 17391034344191285306", "13583140 156 17678148582485504715", "14955137 171 18341619166078333166", "15238133 3 18057900043518406489", "1601671 61 18339360760610019978", "16945 1 18125977430721476566", "17980427 23 18338216207665518059", "18681886 176 18342750623466920820", "18785283 64 17530962531711698992", "20600515 1 17465092752369018629", "20723712 36 18272358755296150488", "20739085 24 18200307698198758922", "21033648 29 17628896968525978907", "21524375 3 18118980310431610765", "23419403 2 16154523468483386358", "23558518 356 17333082530227807933", "23559900 14 18127988403783061727", "25222932 49 17463151363613662083", "3380486 145 17834074634193418174", "3411729 13 18187373159373796604", "394222 165 18262811785805289416", "427121 178 18190760810554369013", "497634 4 15868841537506262666", "5104073 3 18114478794918388241", "539174 4 17901916924210323980", "5895379 119 17700434489338261777", "6442390 28 18055935409412248591", "81228 2 17184747991975916501", "9841814 1 17895485708784531155", "9999458 23 17313960730556737948" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51723, 10, -2 }, { 822, 10, -2 }, { 355, 10, -2 }, { 277, 10, -2 }, { 14, 10, 0 }, { 63, 10, -2 }, { 16, 10, -2 }, { -281, 10, -2 }, { 684, 10, -2 }, { -26, 10, -1 }, { -204, 10, -2 }, { -319, 10, -2 }, { 72, 10, -2 }, { -165, 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 { 1098464, 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 { 2853, 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, 5, 9, 10, 7, 4, 13, 3, 2, 8, 12, 6, 11 } } } } }, 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 { "27", "1 -0.68", "11 0.06", "12 0.3", "13 -0.03", "14 0.27", "15 0.28", "17 0.57", "18 -0.15", "2 -0.57", "21 0.62", "22 0.28", "23 0.28", "24 -0.15", "25 -0.14", "26 0.3", "3 -0.56", "39 0.15", "4 -0.57", "44 0.37", "49 0.15", "5 -0.81", "50 0.4", "51 0.15", "6 -0.47", "7 -0.73", "8 0.27", "9 0.41" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "6 3 16 19 20 22 23 rings", "6 6 13 18 21 24 25 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }