PC-Compounds ::= { { id { id cid 70637363 }, 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 }, element { o, o, o, o, o, o, 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 }, charge { { aid 5, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25 }, aid2 { 7, 13, 13, 23, 42, 23, 7, 7, 9, 10, 11, 13, 12, 26, 27, 15, 17, 16, 18, 14, 28, 29, 23, 30, 31, 19, 32, 20, 33, 21, 34, 22, 35, 24, 36, 25, 37, 24, 38, 25, 39, 40, 41 }, order { single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -9445, 10, -4 }, { 4241, 10, -4 }, { 56973, 10, -4 }, { 49581, 10, -4 }, { -4242, 10, -4 }, { -16805, 10, -4 }, { -10073, 10, -4 }, { -3188, 10, -4 }, { 8551, 10, -4 }, { -1591, 10, -4 }, { -16958, 10, -4 }, { 22716, 10, -4 }, { -2394, 10, -4 }, { 33516, 10, -4 }, { 4399, 10, -4 }, { -28683, 10, -4 }, { -615, 10, -3 }, { -1757, 10, -3 }, { 5831, 10, -4 }, { -41024, 10, -4 }, { -4719, 10, -4 }, { -29908, 10, -4 }, { 47303, 10, -4 }, { 1272, 10, -4 }, { -41635, 10, -4 }, { 6926, 10, -4 }, { 8714, 10, -4 }, { 24908, 10, -4 }, { 23376, 10, -4 }, { 33578, 10, -4 }, { 31444, 10, -4 }, { 7866, 10, -4 }, { -28611, 10, -4 }, { -11047, 10, -4 }, { -8881, 10, -4 }, { 10445, 10, -4 }, { -50161, 10, -4 }, { -8312, 10, -4 }, { -30398, 10, -4 }, { 2365, 10, -4 }, { -51243, 10, -4 }, { 65886, 10, -4 } }, y { { -20625, 10, -4 }, { -8051, 10, -4 }, { -9398, 10, -4 }, { -4467, 10, -4 }, { -30814, 10, -4 }, { -40951, 10, -4 }, { -3167, 10, -3 }, { 1248, 10, -4 }, { -2989, 10, -4 }, { 15666, 10, -4 }, { 644, 10, -4 }, { -2459, 10, -4 }, { -942, 10, -3 }, { -6198, 10, -4 }, { 25529, 10, -4 }, { 3234, 10, -4 }, { 18753, 10, -4 }, { -2487, 10, -4 }, { 38481, 10, -4 }, { 2695, 10, -4 }, { 31704, 10, -4 }, { -3027, 10, -4 }, { -653, 10, -3 }, { 41567, 10, -4 }, { -436, 10, -4 }, { -13307, 10, -4 }, { 3281, 10, -4 }, { 7485, 10, -4 }, { -943, 10, -3 }, { 1107, 10, -4 }, { -16131, 10, -4 }, { 23599, 10, -4 }, { 5427, 10, -4 }, { 1144, 10, -3 }, { -4651, 10, -4 }, { 46178, 10, -4 }, { 4647, 10, -4 }, { 34125, 10, -4 }, { -5479, 10, -4 }, { 51656, 10, -4 }, { -874, 10, -4 }, { -9597, 10, -4 } }, z { { -64, 10, -2 }, { -20363, 10, -4 }, { 17878, 10, -4 }, { -3038, 10, -4 }, { -26088, 10, -4 }, { -1077, 10, -3 }, { -15274, 10, -4 }, { 1205, 10, -4 }, { 10893, 10, -4 }, { -4338, 10, -4 }, { 8434, 10, -4 }, { 4784, 10, -4 }, { -10154, 10, -4 }, { 14924, 10, -4 }, { 3497, 10, -4 }, { 1338, 10, -4 }, { -17153, 10, -4 }, { 22012, 10, -4 }, { -1483, 10, -4 }, { 782, 10, -3 }, { -22134, 10, -4 }, { 28495, 10, -4 }, { 8811, 10, -4 }, { -14298, 10, -4 }, { 21399, 10, -4 }, { 14333, 10, -4 }, { 19888, 10, -4 }, { 766, 10, -4 }, { -3642, 10, -4 }, { 23088, 10, -4 }, { 19059, 10, -4 }, { 1359, 10, -3 }, { -9282, 10, -4 }, { -23506, 10, -4 }, { 28103, 10, -4 }, { 4636, 10, -4 }, { 2283, 10, -4 }, { -32093, 10, -4 }, { 39065, 10, -4 }, { -18167, 10, -4 }, { 26443, 10, -4 }, { 13785, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435D73300000001" }, { 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 { 763487, 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 { 45822, 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 { "10756046 70 18266468783196357429", "10906281 52 18118129061236659013", "11578080 2 17411645505170712729", "12788726 201 17605537860815654889", "12969540 37 16809845764560349106", "13134695 92 18114471153464815909", "133893 2 17465084330249679412", "13583140 156 17753628028665713763", "14178342 30 17915767339394990459", "14943834 7 17908990155241180507", "14955137 171 18122660315719909848", "15775530 1 17474960822078574107", "17980427 23 18340780316321453579", "17980427 26 17247829628504039573", "20600515 1 18202284740369612148", "21330990 113 18056777428707267104", "23419403 2 17335356934564537733", "23558518 356 17183930488196298764", "23598288 3 17898830376122731778", "25222932 49 16533458339995454371", "266924 1 17621324962447009039", "266924 78 17393320335722857519", "3380486 77 17387723585356318609", "376196 1 17110687122798130236", "394222 165 17688636974232393433", "469060 322 18264185046038066634", "5080951 261 17628599113183031746", "5845 1 12213503491165266457", "6992083 37 18342457088063878299", "9981440 41 17619598334344664024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47429, 10, -2 }, { 678, 10, -2 }, { 439, 10, -2 }, { 261, 10, -2 }, { 833, 10, -2 }, { 355, 10, -2 }, { -49, 10, -2 }, { -426, 10, -2 }, { 621, 10, -2 }, { -37, 10, -2 }, { -376, 10, -2 }, { -117, 10, -2 }, { -168, 10, -2 }, { -59, 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 { 1003316, 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 { 2617, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 6, 5, 19, 18, 23, 4, 24, 17, 3, 2, 16, 13, 26, 8, 22, 25, 21, 12, 15, 20, 9, 11, 14, 10 } } } } }, 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 { "34", "1 -0.14", "10 -0.14", "11 -0.14", "13 0.66", "14 0.06", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.66", "24 -0.15", "25 -0.15", "3 -0.65", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.5", "5 -0.52", "6 -0.52", "7 1.03", "8 0.35" } }, { 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 { 9, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 3 4 23 anion", "4 8 9 12 14 hydrophobe", "6 10 15 17 19 21 24 rings", "6 11 16 18 20 22 25 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }