PC-Compounds ::= { { id { id cid 70747705 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 12, 13, 8, 9, 10, 11, 15, 39, 6, 15, 21, 19, 21, 27, 22, 23, 11, 14, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 37, 38, 16, 17, 18, 22, 40, 23, 41, 19, 42, 20, 24, 25, 43, 26, 44, 45, 46, 47, 48, 49, 50, 51, 27, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 11, bottom 14, below 28, parity any, 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 }, conformers { { x { { -52253, 10, -4 }, { -30819, 10, -4 }, { 309, 10, -3 }, { 25596, 10, -4 }, { 38777, 10, -4 }, { 26781, 10, -4 }, { -16759, 10, -4 }, { -17103, 10, -4 }, { -30973, 10, -4 }, { -38197, 10, -4 }, { -9134, 10, -4 }, { -45381, 10, -4 }, { -52433, 10, -4 }, { -16979, 10, -4 }, { 1433, 10, -3 }, { -11658, 10, -4 }, { -22189, 10, -4 }, { 15214, 10, -4 }, { 28326, 10, -4 }, { 29458, 10, -4 }, { 37507, 10, -4 }, { -11785, 10, -4 }, { -21844, 10, -4 }, { 40274, 10, -4 }, { 32513, 10, -4 }, { 46381, 10, -4 }, { 39263, 10, -4 }, { -12288, 10, -4 }, { -25592, 10, -4 }, { -26544, 10, -4 }, { -39, 10, -1 }, { -33216, 10, -4 }, { -6975, 10, -4 }, { -14924, 10, -4 }, { -45516, 10, -4 }, { -50806, 10, -4 }, { -581, 10, -2 }, { -5775, 10, -3 }, { 3436, 10, -4 }, { -7501, 10, -4 }, { -2644, 10, -3 }, { 7267, 10, -4 }, { 19957, 10, -4 }, { -7752, 10, -4 }, { -25783, 10, -4 }, { 50162, 10, -4 }, { 3817, 10, -3 }, { 40874, 10, -4 }, { 42201, 10, -4 }, { 32743, 10, -4 }, { 24875, 10, -4 }, { 56591, 10, -4 }, { 42648, 10, -4 } }, y { { 24702, 10, -4 }, { 644, 10, -3 }, { -4644, 10, -4 }, { -8367, 10, -4 }, { 773, 10, -3 }, { -20867, 10, -4 }, { -37741, 10, -4 }, { 186, 10, -3 }, { 19685, 10, -4 }, { 6871, 10, -4 }, { 2893, 10, -4 }, { 24299, 10, -4 }, { 11796, 10, -4 }, { -12084, 10, -4 }, { 2, 10, -3 }, { -14162, 10, -4 }, { -2282, 10, -3 }, { 12071, 10, -4 }, { 15463, 10, -4 }, { 28973, 10, -4 }, { -4402, 10, -4 }, { -27063, 10, -4 }, { -35334, 10, -4 }, { 36954, 10, -4 }, { 27093, 10, -4 }, { -14801, 10, -4 }, { -24565, 10, -4 }, { 8598, 10, -4 }, { 27003, 10, -4 }, { 19578, 10, -4 }, { -2998, 10, -4 }, { 13613, 10, -4 }, { 13223, 10, -4 }, { -1466, 10, -4 }, { 34414, 10, -4 }, { 17765, 10, -4 }, { 4836, 10, -4 }, { 1271, 10, -3 }, { -13957, 10, -4 }, { -6042, 10, -4 }, { -21614, 10, -4 }, { 19387, 10, -4 }, { 34357, 10, -4 }, { -29213, 10, -4 }, { -44035, 10, -4 }, { 32354, 10, -4 }, { 37781, 10, -4 }, { 47094, 10, -4 }, { 22234, 10, -4 }, { 36754, 10, -4 }, { 20889, 10, -4 }, { -15178, 10, -4 }, { -34296, 10, -4 } }, z { { 565, 10, -4 }, { 4715, 10, -4 }, { 14778, 10, -4 }, { 8374, 10, -4 }, { -3781, 10, -4 }, { 13691, 10, -4 }, { -14528, 10, -4 }, { 2596, 10, -4 }, { 11078, 10, -4 }, { -7987, 10, -4 }, { 15715, 10, -4 }, { 13077, 10, -4 }, { -5545, 10, -4 }, { -3434, 10, -4 }, { 8581, 10, -4 }, { -16112, 10, -4 }, { 3703, 10, -4 }, { 2717, 10, -4 }, { -3567, 10, -4 }, { -10177, 10, -4 }, { 2253, 10, -4 }, { -21163, 10, -4 }, { -2235, 10, -4 }, { -311, 10, -3 }, { -24931, 10, -4 }, { 3834, 10, -4 }, { 10895, 10, -4 }, { -4635, 10, -4 }, { 4915, 10, -4 }, { 21076, 10, -4 }, { -12655, 10, -4 }, { -1508, 10, -3 }, { 18663, 10, -4 }, { 23968, 10, -4 }, { 17263, 10, -4 }, { 2002, 10, -3 }, { 761, 10, -4 }, { -15071, 10, -4 }, { 188, 10, -2 }, { -21978, 10, -4 }, { 13608, 10, -4 }, { 2297, 10, -4 }, { -9234, 10, -4 }, { -31004, 10, -4 }, { 2914, 10, -4 }, { -4185, 10, -4 }, { 7611, 10, -4 }, { -7206, 10, -4 }, { -26544, 10, -4 }, { -30084, 10, -4 }, { -2975, 10, -3 }, { 324, 10, -4 }, { 14151, 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 "0437863900000002" }, { 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 { 672647, 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 { 61024, 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 { "10763959 59 17823131220943496757", "11421498 54 17832984227870247390", "11578080 2 17844791763044978640", "12156800 1 11075733205038238422", "12714826 92 17415571066545123919", "12788726 201 18126559253120386583", "13583140 156 17894920585704531731", "13726171 33 17629505225794630096", "14115302 16 18202556263822734618", "14251757 17 14261343635968358797", "144659 39 18270413783376765255", "15849732 13 18268142059542376258", "16752209 62 17988632034649114527", "17818456 19 18272086046216120936", "17980427 23 18119219948880529432", "17980427 26 17458334243461389624", "18603816 31 17130974362318906638", "20739085 24 17764037869375741995", "21033648 144 18261105283814165781", "21033648 29 17912053106963651080", "21033650 10 17763497249628011276", "22393880 68 18197508522389327492", "22907989 373 18128532855090695927", "23366157 5 17837784331266088363", "23558518 356 18043529615205359210", "23559900 14 18059307456629170310", "23598288 3 18199750408906797167", "25265897 201 17982206514344890045", "340366 18 18338239267281756902", "4017518 198 17559952118041196678", "469060 322 14346637275530166451", "474 4 17895478141115985032", "53777708 50 18337107981470133306", "6138700 20 17699285456389701598", "9953998 17 17913458318128361738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51989, 10, -2 }, { 1014, 10, -2 }, { 462, 10, -2 }, { 174, 10, -2 }, { 174, 10, -2 }, { 76, 10, -2 }, { -69, 10, -2 }, { -644, 10, -2 }, { 17, 10, -2 }, { -28, 10, -2 }, { -143, 10, -2 }, { -23, 10, -2 }, { 12, 10, -2 }, { -366, 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 { 1113886, 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 { 2855, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 134, 38, 123, 84, 68, 70, 83, 106, 72, 135, 64, 127, 102, 48, 66, 93, 92, 132, 86, 67, 27, 128, 34, 100, 76, 105, 42, 116, 117, 120, 41, 71, 30, 52, 111, 63, 87, 130, 103, 110, 69, 114, 44, 112, 96, 97, 54, 121, 43, 59, 129, 108, 78, 51, 101, 3, 25, 119, 122, 53, 75, 55, 24, 46, 118, 45, 58, 88, 20, 115, 8, 4, 126, 74, 50, 61, 33, 99, 62, 85, 82, 81, 131, 16, 77, 89, 133, 7, 113, 98, 11, 13, 56, 35, 26, 10, 23, 19, 40, 32, 65, 21, 18, 73, 79, 17, 125, 5, 95, 14, 94, 37, 31, 80, 28, 104, 107, 6, 109, 124, 36, 57, 12, 47, 49, 15, 9, 91, 29, 60, 90, 22, 39, 1 } } } } }, 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 { "33", "1 -0.56", "10 0.27", "11 0.37", "12 0.28", "13 0.28", "14 -0.14", "15 0.07", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.37", "2 -0.81", "20 0.06", "21 -0.03", "22 0.16", "23 0.16", "26 -0.15", "27 0.14", "3 -0.87", "39 0.4", "4 0.6", "40 0.15", "41 0.15", "42 0.15", "44 0.15", "45 0.15", "5 -0.58", "52 0.15", "53 0.15", "6 -0.71", "7 -0.62", "8 0.41", "9 0.27" } }, { 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 { 72, 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 { "12", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 20 24 25 hydrophobe", "5 4 6 21 26 27 rings", "6 1 2 9 10 12 13 rings", "6 4 5 15 18 19 21 rings", "6 7 14 16 17 22 23 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }