PC-Compounds ::= { { id { id cid 44495386 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, element { o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44 }, aid2 { 11, 17, 16, 19, 69, 33, 37, 30, 12, 14, 16, 13, 21, 22, 23, 30, 68, 38, 39, 11, 12, 15, 45, 13, 46, 47, 48, 49, 50, 19, 20, 51, 52, 53, 54, 18, 18, 23, 24, 55, 56, 57, 58, 59, 25, 60, 61, 62, 63, 64, 26, 27, 65, 28, 29, 27, 66, 67, 31, 70, 32, 71, 34, 33, 72, 33, 73, 35, 36, 38, 74, 39, 75, 40, 41, 76, 77, 42, 78, 43, 79, 44, 80, 44, 81, 82 }, order { single, single, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 19, bottom 20, below 51, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { -9217, 10, -4 }, { -406, 10, -4 }, { 10321, 10, -4 }, { 9314, 10, -4 }, { 24039, 10, -4 }, { -3867, 10, -4 }, { -1727, 10, -3 }, { 5042, 10, -4 }, { -12742, 10, -4 }, { -11105, 10, -4 }, { -821, 10, -3 }, { -1089, 10, -4 }, { -1782, 10, -3 }, { -10709, 10, -4 }, { -25675, 10, -4 }, { 101, 10, -3 }, { 3268, 10, -4 }, { 8621, 10, -4 }, { -1267, 10, -4 }, { -23124, 10, -4 }, { -533, 10, -3 }, { -29322, 10, -4 }, { 10393, 10, -4 }, { 21237, 10, -4 }, { -1428, 10, -4 }, { 23022, 10, -4 }, { 28448, 10, -4 }, { 4958, 10, -4 }, { -4204, 10, -4 }, { 11912, 10, -4 }, { 8571, 10, -4 }, { -59, 10, -3 }, { 5796, 10, -4 }, { 3345, 10, -4 }, { 7774, 10, -4 }, { -9118, 10, -4 }, { 6556, 10, -4 }, { -572, 10, -4 }, { -16708, 10, -4 }, { -5873, 10, -4 }, { 16213, 10, -4 }, { -8645, 10, -4 }, { 1344, 10, -3 }, { 101, 10, -3 }, { -9268, 10, -4 }, { 2011, 10, -4 }, { 9037, 10, -4 }, { -703, 10, -4 }, { -1592, 10, -3 }, { -27939, 10, -4 }, { -13904, 10, -4 }, { -32253, 10, -4 }, { -27039, 10, -4 }, { -29185, 10, -4 }, { 1942, 10, -4 }, { -6198, 10, -4 }, { -20862, 10, -4 }, { -29347, 10, -4 }, { -29292, 10, -4 }, { -6696, 10, -4 }, { 3448, 10, -4 }, { -30398, 10, -4 }, { -29398, 10, -4 }, { -38261, 10, -4 }, { 25533, 10, -4 }, { 28772, 10, -4 }, { 3822, 10, -3 }, { -5034, 10, -4 }, { 15953, 10, -4 }, { 7254, 10, -4 }, { -9176, 10, -4 }, { 13748, 10, -4 }, { -2783, 10, -4 }, { 17399, 10, -4 }, { -13013, 10, -4 }, { 2408, 10, -4 }, { -26471, 10, -4 }, { -13654, 10, -4 }, { 25912, 10, -4 }, { -1834, 10, -3 }, { 20958, 10, -4 }, { -1152, 10, -4 } }, y { { -6643, 10, -4 }, { -38961, 10, -4 }, { -5974, 10, -3 }, { 11395, 10, -4 }, { 29955, 10, -4 }, { -36067, 10, -4 }, { 943, 10, -3 }, { 16937, 10, -4 }, { 62812, 10, -4 }, { -17895, 10, -4 }, { -4651, 10, -4 }, { -29055, 10, -4 }, { 6637, 10, -4 }, { -48926, 10, -4 }, { -22448, 10, -4 }, { -32342, 10, -4 }, { -7413, 10, -4 }, { -19804, 10, -4 }, { -6035, 10, -3 }, { -48997, 10, -4 }, { 17259, 10, -4 }, { 16527, 10, -4 }, { 4335, 10, -4 }, { -20458, 10, -4 }, { 15696, 10, -4 }, { 3635, 10, -4 }, { -8745, 10, -4 }, { 4059, 10, -4 }, { 25889, 10, -4 }, { 28634, 10, -4 }, { 2615, 10, -4 }, { 24445, 10, -4 }, { 12808, 10, -4 }, { 4049, 10, -3 }, { 50538, 10, -4 }, { 41591, 10, -4 }, { -71, 10, -3 }, { 61394, 10, -4 }, { 52847, 10, -4 }, { -6778, 10, -4 }, { -6839, 10, -4 }, { -18973, 10, -4 }, { -19033, 10, -4 }, { -25101, 10, -4 }, { -16056, 10, -4 }, { -1703, 10, -4 }, { -24879, 10, -4 }, { -36508, 10, -4 }, { 1573, 10, -3 }, { 3664, 10, -4 }, { -5027, 10, -3 }, { -15933, 10, -4 }, { -32545, 10, -4 }, { -22129, 10, -4 }, { -60267, 10, -4 }, { -69963, 10, -4 }, { -49853, 10, -4 }, { -57669, 10, -4 }, { -40095, 10, -4 }, { 27871, 10, -4 }, { 14232, 10, -4 }, { 26281, 10, -4 }, { 18023, 10, -4 }, { 10596, 10, -4 }, { -30004, 10, -4 }, { 12497, 10, -4 }, { -9266, 10, -4 }, { 16917, 10, -4 }, { -67284, 10, -4 }, { -3916, 10, -4 }, { 35006, 10, -4 }, { -6456, 10, -4 }, { 32416, 10, -4 }, { 50053, 10, -4 }, { 34252, 10, -4 }, { 69492, 10, -4 }, { 54218, 10, -4 }, { -212, 10, -3 }, { -2159, 10, -4 }, { -23675, 10, -4 }, { -23803, 10, -4 }, { -34591, 10, -4 } }, z { { 27633, 10, -4 }, { 45521, 10, -4 }, { 16953, 10, -4 }, { -6212, 10, -3 }, { 28281, 10, -4 }, { 2262, 10, -3 }, { -4495, 10, -4 }, { 33006, 10, -4 }, { 21954, 10, -4 }, { 6009, 10, -4 }, { 13451, 10, -4 }, { 9955, 10, -4 }, { 9761, 10, -4 }, { 21502, 10, -4 }, { 7171, 10, -4 }, { 35224, 10, -4 }, { 33186, 10, -4 }, { 36689, 10, -4 }, { 25191, 10, -4 }, { 30329, 10, -4 }, { -7802, 10, -4 }, { -8871, 10, -4 }, { 3578, 10, -3 }, { 42713, 10, -4 }, { -22259, 10, -4 }, { 41646, 10, -4 }, { 45078, 10, -4 }, { -26546, 10, -4 }, { -31368, 10, -4 }, { 29534, 10, -4 }, { -39939, 10, -4 }, { -44763, 10, -4 }, { -49049, 10, -4 }, { 26889, 10, -4 }, { 18357, 10, -4 }, { 32956, 10, -4 }, { -68257, 10, -4 }, { 1624, 10, -3 }, { 30185, 10, -4 }, { -66449, 10, -4 }, { -76241, 10, -4 }, { -72626, 10, -4 }, { -8242, 10, -3 }, { -80611, 10, -4 }, { -4662, 10, -4 }, { 10728, 10, -4 }, { 10449, 10, -4 }, { 1911, 10, -4 }, { 15529, 10, -4 }, { 12821, 10, -4 }, { 11103, 10, -4 }, { 1321, 10, -4 }, { 3192, 10, -4 }, { 17508, 10, -4 }, { 35635, 10, -4 }, { 23358, 10, -4 }, { 40995, 10, -4 }, { 27827, 10, -4 }, { 28997, 10, -4 }, { -5276, 10, -4 }, { -1976, 10, -4 }, { -3984, 10, -4 }, { -19714, 10, -4 }, { -6618, 10, -4 }, { 45644, 10, -4 }, { 4414, 10, -3 }, { 49794, 10, -4 }, { 31876, 10, -4 }, { 1939, 10, -3 }, { -19531, 10, -4 }, { -28166, 10, -4 }, { -42945, 10, -4 }, { -51815, 10, -4 }, { 1338, 10, -3 }, { 39918, 10, -4 }, { 9662, 10, -4 }, { 34717, 10, -4 }, { -60462, 10, -4 }, { -7768, 10, -3 }, { -71259, 10, -4 }, { -88639, 10, -4 }, { -85429, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6F21A00000002" }, { 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 { 1657019, 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 { 65975, 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 { "10675989 125 15451891626277839954", "11093857 51 16166013283758616800", "11204353 107 15738438641553784998", "11377469 6 15611498937568202549", "117089 54 15535209220154416646", "12633046 712 14955081528353152908", "13692114 37 15160563938792352745", "16708801 149 8057950030419186894", "19319366 153 15094976996511557012", "20775438 99 15380113291060522726", "21599406 157 15161413608310434694", "4015057 19 16103798478925303399", "4046055 25 15391379784910190362", "44280117 145 14819989950138970131", "44344687 77 16608489876477231343", "6004065 56 15672567926366923041", "6700243 42 15831623283463706136", "86090 222 15664973552531058436", "9831232 110 15384896098037891278" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 85623, 10, -2 }, { 165, 10, -1 }, { 97, 10, -1 }, { 228, 10, -2 }, { 5163, 10, -2 }, { 161, 10, -2 }, { -16, 10, -2 }, { -797, 10, -2 }, { 814, 10, -2 }, { -1658, 10, -2 }, { -302, 10, -2 }, { -211, 10, -2 }, { -28, 10, -2 }, { -19, 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 { 1848891, 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 { 4655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 93, 73, 30, 53, 37, 78, 46, 17, 86, 4, 24, 26, 31, 11, 74, 60, 88, 96, 67, 47, 68, 83, 65, 63, 19, 51, 38, 32, 85, 12, 23, 1, 81, 95, 61, 49, 5, 62, 72, 58, 59, 89, 22, 64, 69, 84, 71, 70, 44, 36, 92, 6, 77, 20, 25, 76, 91, 82, 57, 87, 3, 54, 13, 39, 10, 9, 66, 75, 34, 90, 48, 79, 97, 7, 29, 21, 56, 18, 52, 16, 43, 80, 55, 45, 94, 40, 41, 14, 42, 35, 33, 27, 15, 50, 28, 8 } } } } }, 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 { "59", "1 -0.36", "11 0.28", "12 0.3", "13 0.27", "14 0.3", "16 0.54", "17 0.08", "18 0.09", "19 0.28", "2 -0.57", "21 0.41", "22 0.27", "23 0.12", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.54", "31 -0.15", "32 -0.15", "33 0.08", "34 0.09", "35 -0.15", "36 -0.15", "37 0.08", "38 0.16", "39 0.16", "4 -0.17", "40 -0.15", "41 -0.15", "42 -0.15", "43 -0.15", "44 -0.15", "5 -0.57", "6 -0.66", "65 0.15", "66 0.15", "67 0.15", "68 0.37", "69 0.4", "7 -0.81", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "79 0.15", "8 -0.55", "80 0.15", "81 0.15", "82 0.15", "9 -0.62" } }, { 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 { 12, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 donor", "1 9 acceptor", "6 17 18 23 24 26 27 rings", "6 25 28 29 31 32 33 rings", "6 37 40 41 42 43 44 rings", "6 9 34 35 36 38 39 rings" } } }, count { heavy-atom 44, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }