PC-Compounds ::= { { id { id cid 60188419 }, 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, 57, 58, 59, 60, 61, 62, 63 }, element { br, s, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 31, 3, 7, 15, 18, 57, 29, 30, 24, 10, 12, 16, 19, 24, 25, 26, 11, 14, 34, 13, 16, 13, 35, 36, 17, 18, 37, 38, 20, 21, 22, 23, 19, 39, 40, 41, 24, 42, 43, 44, 45, 46, 47, 48, 49, 50, 27, 28, 29, 51, 52, 30, 53, 54, 31, 55, 32, 56, 58, 59, 60, 61, 33, 33, 62, 63 }, order { single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 7, bottom 15, below -1, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 11, bottom 14, below 34, 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, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -21663, 10, -4 }, { 39732, 10, -4 }, { 46039, 10, -4 }, { 17981, 10, -4 }, { -57378, 10, -4 }, { -31561, 10, -4 }, { 28903, 10, -4 }, { -163, 10, -2 }, { -39894, 10, -4 }, { 21595, 10, -4 }, { 7332, 10, -4 }, { 20081, 10, -4 }, { 6465, 10, -4 }, { 2374, 10, -3 }, { 51757, 10, -4 }, { -4165, 10, -4 }, { -5657, 10, -4 }, { 15662, 10, -4 }, { -16719, 10, -4 }, { 65788, 10, -4 }, { 50373, 10, -4 }, { 4895, 10, -3 }, { -436, 10, -3 }, { -30056, 10, -4 }, { -53318, 10, -4 }, { -38357, 10, -4 }, { -1163, 10, -3 }, { 2717, 10, -4 }, { -58115, 10, -4 }, { -43891, 10, -4 }, { -11824, 10, -4 }, { 2522, 10, -4 }, { -4746, 10, -4 }, { 25426, 10, -4 }, { 19732, 10, -4 }, { 22881, 10, -4 }, { 19248, 10, -4 }, { 33764, 10, -4 }, { -6411, 10, -4 }, { 489, 10, -3 }, { 18238, 10, -4 }, { 66787, 10, -4 }, { 68302, 10, -4 }, { 73394, 10, -4 }, { 42179, 10, -4 }, { 50195, 10, -4 }, { 59298, 10, -4 }, { 48867, 10, -4 }, { 39453, 10, -4 }, { 56751, 10, -4 }, { -53579, 10, -4 }, { -59817, 10, -4 }, { -44012, 10, -4 }, { -27965, 10, -4 }, { -17136, 10, -4 }, { 8361, 10, -4 }, { 12671, 10, -4 }, { -68548, 10, -4 }, { -52158, 10, -4 }, { -37808, 10, -4 }, { -43867, 10, -4 }, { 8014, 10, -4 }, { -4793, 10, -4 } }, y { { 52054, 10, -4 }, { -10288, 10, -4 }, { 2733, 10, -4 }, { 18927, 10, -4 }, { -17503, 10, -4 }, { -25421, 10, -4 }, { -9019, 10, -4 }, { 1049, 10, -4 }, { -15575, 10, -4 }, { 3608, 10, -4 }, { -603, 10, -4 }, { -20395, 10, -4 }, { -14467, 10, -4 }, { 13374, 10, -4 }, { -19549, 10, -4 }, { 6796, 10, -4 }, { -20809, 10, -4 }, { 9375, 10, -4 }, { -12549, 10, -4 }, { -16263, 10, -4 }, { -15196, 10, -4 }, { -34543, 10, -4 }, { 21212, 10, -4 }, { -18409, 10, -4 }, { -21152, 10, -4 }, { -6632, 10, -4 }, { 28384, 10, -4 }, { 27982, 10, -4 }, { -27216, 10, -4 }, { -13244, 10, -4 }, { 42324, 10, -4 }, { 41922, 10, -4 }, { 49094, 10, -4 }, { 7854, 10, -4 }, { -27826, 10, -4 }, { -25233, 10, -4 }, { 22907, 10, -4 }, { 1723, 10, -3 }, { -31611, 10, -4 }, { 9434, 10, -4 }, { -406, 10, -4 }, { -18564, 10, -4 }, { -5682, 10, -4 }, { -22091, 10, -4 }, { -19752, 10, -4 }, { -4301, 10, -4 }, { -18551, 10, -4 }, { -37644, 10, -4 }, { -37639, 10, -4 }, { -40367, 10, -4 }, { -28615, 10, -4 }, { -12815, 10, -4 }, { 2462, 10, -4 }, { -3888, 10, -4 }, { 23124, 10, -4 }, { 22593, 10, -4 }, { 16236, 10, -4 }, { -30391, 10, -4 }, { -35993, 10, -4 }, { -21873, 10, -4 }, { -6121, 10, -4 }, { 47192, 10, -4 }, { 59953, 10, -4 } }, z { { 13693, 10, -4 }, { 1079, 10, -3 }, { 14689, 10, -4 }, { 29473, 10, -4 }, { 19864, 10, -4 }, { -21627, 10, -4 }, { -181, 10, -3 }, { -9501, 10, -4 }, { -2144, 10, -4 }, { -4561, 10, -4 }, { -6312, 10, -4 }, { -5155, 10, -4 }, { -6647, 10, -4 }, { 7012, 10, -4 }, { 937, 10, -4 }, { -7817, 10, -4 }, { -8403, 10, -4 }, { 19213, 10, -4 }, { -9742, 10, -4 }, { 6128, 10, -4 }, { -13684, 10, -4 }, { 2312, 10, -4 }, { -8255, 10, -4 }, { -11632, 10, -4 }, { -3714, 10, -4 }, { 9395, 10, -4 }, { 1247, 10, -4 }, { -18188, 10, -4 }, { 9392, 10, -4 }, { 21963, 10, -4 }, { 818, 10, -4 }, { -18619, 10, -4 }, { -9116, 10, -4 }, { -13911, 10, -4 }, { 2892, 10, -4 }, { -14547, 10, -4 }, { 387, 10, -3 }, { 8699, 10, -4 }, { -8705, 10, -4 }, { 17479, 10, -4 }, { 23302, 10, -4 }, { 16801, 10, -4 }, { 475, 10, -3 }, { 801, 10, -4 }, { -1926, 10, -3 }, { -1498, 10, -3 }, { -19163, 10, -4 }, { 12829, 10, -4 }, { -2094, 10, -4 }, { -2736, 10, -4 }, { -1171, 10, -3 }, { -6622, 10, -4 }, { 7065, 10, -4 }, { 11223, 10, -4 }, { 9025, 10, -4 }, { -2576, 10, -3 }, { 37163, 10, -4 }, { 8475, 10, -4 }, { 12167, 10, -4 }, { 2493, 10, -3 }, { 30273, 10, -4 }, { -26367, 10, -4 }, { -9595, 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 "0396670300000001" }, { 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 { 12579, 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 { 55903, 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 { "10074138 170 18046051662776981449", "10165383 225 17693375547479014668", "10688039 33 18410009927365674770", "10764073 3 17417541211056769161", "10794284 68 17976299834758985764", "11456790 92 18262253175045093811", "11991303 11 17757279180053151428", "12160290 23 17904448880113593909", "12166972 35 18128808824204572295", "12342043 65 17387140969507830339", "12422481 6 18131074787981661959", "12633257 1 17418379116284646291", "12788726 201 18260838072729670030", "12988421 55 16264273567136629464", "13135754 10 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datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6505, 10, -1 }, { 1146, 10, -2 }, { 632, 10, -2 }, { 203, 10, -2 }, { 577, 10, -2 }, { 954, 10, -2 }, { 73, 10, -2 }, { -1564, 10, -2 }, { 479, 10, -2 }, { -652, 10, -2 }, { -49, 10, -2 }, { -79, 10, -2 }, { 63, 10, -2 }, { 42, 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 { 1368879, 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 { 3738, 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, 22, 28, 32, 25, 34, 18, 37, 9, 23, 35, 11, 24, 33, 21, 36, 30, 10, 27, 6, 19, 8, 29, 2, 31, 16, 3, 26, 17, 20, 5, 14, 4, 7, 12, 15, 13 } } } } }, 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 -0.11", "10 0.41", "11 -0.14", "12 0.41", "13 -0.14", "15 0.19", "16 0.31", "17 -0.15", "18 0.28", "19 0.4", "2 0.37", "24 0.54", "25 0.3", "26 0.3", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.5", "30 0.28", "31 0.11", "32 -0.15", "33 -0.15", "39 0.15", "4 -0.68", "5 -0.56", "55 0.15", "56 0.15", "57 0.4", "6 -0.57", "62 0.15", "63 0.15", "7 -0.6", "8 -0.62", "9 -0.66" } }, { 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 { 88, 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 { "11", "1 1 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "4 15 20 21 22 hydrophobe", "5 7 10 11 12 13 rings", "6 23 27 28 31 32 33 rings", "6 5 9 25 26 29 30 rings", "6 8 11 13 16 17 19 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }