PC-Compounds ::= { { id { id cid 59088062 }, 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 }, element { s, f, f, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 24 }, aid2 { 18, 22, 23, 16, 18, 40, 17, 18, 43, 7, 8, 9, 10, 11, 12, 25, 26, 27, 28, 29, 30, 31, 32, 33, 14, 34, 15, 35, 14, 15, 16, 36, 37, 38, 39, 19, 41, 42, 20, 21, 23, 44, 22, 45, 24, 24, 46 }, order { double, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 43, 44, 45, 46 }, conformers { { x { { -12165, 10, -4 }, { -58276, 10, -4 }, { -64807, 10, -4 }, { 2101, 10, -4 }, { -21403, 10, -4 }, { 58189, 10, -4 }, { 46822, 10, -4 }, { 69027, 10, -4 }, { 52601, 10, -4 }, { 6517, 10, -3 }, { 39658, 10, -4 }, { 43654, 10, -4 }, { 26161, 10, -4 }, { 29329, 10, -4 }, { 33323, 10, -4 }, { 15108, 10, -4 }, { -21717, 10, -4 }, { -10156, 10, -4 }, { -3574, 10, -3 }, { -43919, 10, -4 }, { -40591, 10, -4 }, { -5362, 10, -3 }, { -5695, 10, -3 }, { -61799, 10, -4 }, { 6519, 10, -3 }, { 73001, 10, -4 }, { 77428, 10, -4 }, { 4465, 10, -3 }, { 48416, 10, -4 }, { 60449, 10, -4 }, { 69802, 10, -4 }, { 58202, 10, -4 }, { 7318, 10, -3 }, { 41913, 10, -4 }, { 48886, 10, -4 }, { 23813, 10, -4 }, { 30944, 10, -4 }, { 15938, 10, -4 }, { 1579, 10, -3 }, { 1948, 10, -4 }, { -16788, 10, -4 }, { -15763, 10, -4 }, { -30323, 10, -4 }, { -40251, 10, -4 }, { -34338, 10, -4 }, { -71942, 10, -4 } }, y { { 40621, 10, -4 }, { -22044, 10, -4 }, { -4953, 10, -4 }, { 17603, 10, -4 }, { 16099, 10, -4 }, { -15191, 10, -4 }, { -4875, 10, -4 }, { -10128, 10, -4 }, { -28634, 10, -4 }, { -18015, 10, -4 }, { -1361, 10, -4 }, { 943, 10, -4 }, { 13793, 10, -4 }, { 7973, 10, -4 }, { 10277, 10, -4 }, { 23769, 10, -4 }, { 1729, 10, -4 }, { 24077, 10, -4 }, { -3633, 10, -4 }, { -1767, 10, -4 }, { -1048, 10, -3 }, { -15461, 10, -4 }, { -6748, 10, -4 }, { -13595, 10, -4 }, { -8908, 10, -4 }, { -424, 10, -4 }, { -17149, 10, -4 }, { -32371, 10, -4 }, { -27798, 10, -4 }, { -36278, 10, -4 }, { -8991, 10, -4 }, { -2209, 10, -3 }, { -25412, 10, -4 }, { -5745, 10, -4 }, { -1432, 10, -4 }, { 10632, 10, -4 }, { 14718, 10, -4 }, { 30994, 10, -4 }, { 29515, 10, -4 }, { 7569, 10, -4 }, { -625, 10, -4 }, { -2928, 10, -4 }, { 20907, 10, -4 }, { 3551, 10, -4 }, { -11995, 10, -4 }, { -17473, 10, -4 } }, z { { -4538, 10, -4 }, { -21342, 10, -4 }, { 22336, 10, -4 }, { -1251, 10, -4 }, { -1418, 10, -4 }, { 16, 10, -2 }, { 685, 10, -4 }, { 11364, 10, -4 }, { 6744, 10, -4 }, { -11897, 10, -4 }, { 12127, 10, -4 }, { -1159, 10, -3 }, { -982, 10, -4 }, { 11293, 10, -4 }, { -12423, 10, -4 }, { -1869, 10, -4 }, { 493, 10, -4 }, { -2305, 10, -4 }, { 495, 10, -4 }, { 11638, 10, -4 }, { -10648, 10, -4 }, { -10647, 10, -4 }, { 11639, 10, -4 }, { 496, 10, -4 }, { 21553, 10, -4 }, { 8161, 10, -4 }, { 11931, 10, -4 }, { 183, 10, -4 }, { 16834, 10, -4 }, { 7159, 10, -4 }, { -16057, 10, -4 }, { -19316, 10, -4 }, { -10685, 10, -4 }, { 21804, 10, -4 }, { -20784, 10, -4 }, { 20273, 10, -4 }, { -22053, 10, -4 }, { 6343, 10, -4 }, { -11183, 10, -4 }, { 217, 10, -4 }, { 10001, 10, -4 }, { -7449, 10, -4 }, { -2176, 10, -4 }, { 20376, 10, -4 }, { -19405, 10, -4 }, { 497, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03859CBE00000001" }, { 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 { 610626, 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 { 30485, 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 { "10 15 14189573052702936130", "10319926 262 16271942514310505349", "10454371 7 8213847181486972953", "10622 236 17751909238736649162", "11211813 128 18413102837534443402", "11796584 16 17980477859528935948", "11809386 21 18042117661823228152", "11991303 11 17679577840702971533", "12107183 9 18272664424415061633", "12422481 6 17632582634460283815", "12592606 108 18408606989995734723", "12596602 18 17060337431360705010", "12633257 1 16558457669529175020", "12760667 363 18408040710756830569", "13533116 47 18340488958361659784", "14123256 34 18334583433831665274", "14216079 64 18410573977089238659", "14251751 18 18271804592988358272", "14251764 30 18188216493550742059", "14347332 77 18334857173799239524", "14528608 73 12179837334096203177", "14565420 104 17414983945307637320", "14931854 50 17530965740131455626", "14950920 106 16916777513598978649", "15188451 53 17346310544758358543", "15519825 34 15553863607850843991", "1813 80 18339650039706539709", "20028762 73 18201717362495521270", "21401589 2 11167939190873525717", "22061861 79 17530963613858496823", "229767 44 17775559879415022447", "23424784 1240 18128824032541628654", "23522609 53 18124349135389847928", "23622692 118 18334856096016045740", "270888 7 9583512118936678722", "3004659 81 17748824129030394736", "3014063 24 18201429311759843287", "312425 54 17704072910505248691", "3472631 163 9439395835591545152", "34797466 226 15864359115844851493", "351380 3 18408605876649476721", "439807 62 18040438758795777355", "44062 13 18189330186913142309", "445580 204 11458419129076428686", "46194498 28 16877944970967370830", "463206 1 18336264651503811499", "465052 167 18337681900453329053", "5104073 3 17559684017596822099", "513202 73 18408324359266808453", "543368 44 7853579002817557251", "59682541 52 14562802232366140736", "6712543 237 16487256551878313367", "7808743 9 9583507720769153980", "7970288 3 18409726291809794415" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47325, 10, -2 }, { 1993, 10, -2 }, { 335, 10, -2 }, { 149, 10, -2 }, { 252, 10, -2 }, { 284, 10, -2 }, { 0, 10, 0 }, { -1913, 10, -2 }, { -149, 10, -2 }, { 17, 10, -2 }, { 7, 10, -1 }, { 112, 10, -2 }, { -68, 10, -2 }, { -103, 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 { 978864, 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 { 2758, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 165, 47, 163, 132, 82, 89, 151, 208, 22, 34, 103, 60, 52, 116, 105, 78, 147, 83, 206, 55, 77, 140, 154, 133, 119, 90, 195, 149, 167, 54, 145, 190, 184, 112, 162, 124, 6, 45, 79, 203, 96, 207, 161, 148, 44, 24, 12, 84, 59, 182, 142, 61, 174, 191, 113, 43, 15, 17, 143, 131, 101, 139, 137, 48, 57, 155, 150, 156, 114, 130, 158, 122, 111, 38, 144, 152, 183, 93, 115, 199, 80, 67, 53, 128, 81, 62, 121, 65, 49, 189, 136, 66, 86, 201, 31, 164, 106, 100, 56, 8, 35, 72, 26, 104, 134, 33, 172, 28, 179, 120, 188, 205, 5, 171, 27, 157, 23, 13, 4, 196, 42, 95, 170, 39, 3, 7, 168, 58, 186, 16, 204, 197, 51, 108, 193, 109, 40, 192, 202, 9, 88, 176, 21, 107, 187, 30, 98, 19, 36, 181, 169, 125, 91, 110, 117, 178, 50, 129, 138, 92, 2, 159, 123, 180, 209, 76, 153, 135, 20, 68, 73, 141, 102, 74, 175, 97, 63, 118, 194, 85, 14, 87, 41, 126, 29, 46, 185, 10, 64, 177, 32, 173, 127, 166, 37, 71, 200, 146, 11, 25, 75, 94, 198, 160, 18, 99, 69 } } } } }, 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 { "30", "1 -0.38", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.44", "17 0.44", "18 0.5", "19 -0.14", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.19", "23 0.19", "24 -0.15", "3 -0.19", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.73", "40 0.37", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "6 0.14", "7 -0.14" } }, { 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 { 7, 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 { "6", "1 1 acceptor", "1 4 donor", "1 5 donor", "4 6 8 9 10 hydrophobe", "6 19 20 21 22 23 24 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 24, 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 3 } } }