PC-Compounds ::= { { id { id cid 70219365 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 19, 27, 6, 7, 10, 8, 9, 11, 10, 15, 40, 15, 20, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 12, 36, 13, 14, 37, 38, 39, 16, 41, 17, 42, 18, 19, 43, 19, 44, 22, 45, 21, 23, 22, 24, 46, 25, 47, 26, 48, 26, 49, 50, 51, 52, 53 }, order { 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, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 4, bottom 12, below 36, 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 { { 69346, 10, -4 }, { -2752, 10, -4 }, { 20981, 10, -4 }, { -24913, 10, -4 }, { -32667, 10, -4 }, { 3496, 10, -4 }, { -86, 10, -3 }, { 18516, 10, -4 }, { 14013, 10, -4 }, { -16985, 10, -4 }, { 33178, 10, -4 }, { -18121, 10, -4 }, { 44761, 10, -4 }, { 3375, 10, -3 }, { -30769, 10, -4 }, { 56916, 10, -4 }, { 45903, 10, -4 }, { -34305, 10, -4 }, { 57486, 10, -4 }, { -38359, 10, -4 }, { -42316, 10, -4 }, { -40168, 10, -4 }, { -40495, 10, -4 }, { -48228, 10, -4 }, { -46373, 10, -4 }, { -50246, 10, -4 }, { 6921, 10, -3 }, { 2217, 10, -4 }, { -967, 10, -4 }, { -5541, 10, -4 }, { -5462, 10, -4 }, { 23489, 10, -4 }, { 22502, 10, -4 }, { 14877, 10, -4 }, { 18591, 10, -4 }, { -22024, 10, -4 }, { -14002, 10, -4 }, { -12957, 10, -4 }, { -28638, 10, -4 }, { -24838, 10, -4 }, { 44716, 10, -4 }, { 24803, 10, -4 }, { 65914, 10, -4 }, { 45627, 10, -4 }, { -32636, 10, -4 }, { -43052, 10, -4 }, { -37545, 10, -4 }, { -51295, 10, -4 }, { -47909, 10, -4 }, { -54817, 10, -4 }, { 79468, 10, -4 }, { 63014, 10, -4 }, { 66306, 10, -4 } }, y { { -17456, 10, -4 }, { 24422, 10, -4 }, { 9201, 10, -4 }, { 22809, 10, -4 }, { 3299, 10, -4 }, { 24215, 10, -4 }, { 11449, 10, -4 }, { 21449, 10, -4 }, { 8269, 10, -4 }, { 27603, 10, -4 }, { 2482, 10, -4 }, { 42923, 10, -4 }, { 9616, 10, -4 }, { -11353, 10, -4 }, { 10258, 10, -4 }, { 2917, 10, -4 }, { -18053, 10, -4 }, { 567, 10, -3 }, { -10918, 10, -4 }, { -8876, 10, -4 }, { -14424, 10, -4 }, { -6878, 10, -4 }, { -16376, 10, -4 }, { -27163, 10, -4 }, { -29041, 10, -4 }, { -34443, 10, -4 }, { -31603, 10, -4 }, { 33833, 10, -4 }, { 16489, 10, -4 }, { 3365, 10, -4 }, { 11534, 10, -4 }, { 29955, 10, -4 }, { 2052, 10, -3 }, { -1741, 10, -4 }, { 15296, 10, -4 }, { 24567, 10, -4 }, { 47517, 10, -4 }, { 47208, 10, -4 }, { 45968, 10, -4 }, { 2842, 10, -3 }, { 20407, 10, -4 }, { -171, 10, -2 }, { 8528, 10, -4 }, { -28804, 10, -4 }, { 115, 10, -2 }, { -10745, 10, -4 }, { -12366, 10, -4 }, { -31485, 10, -4 }, { -34652, 10, -4 }, { -44282, 10, -4 }, { -3515, 10, -3 }, { -36592, 10, -4 }, { -34292, 10, -4 } }, z { { -3527, 10, -4 }, { 6592, 10, -4 }, { 2006, 10, -4 }, { -5794, 10, -4 }, { 4895, 10, -4 }, { -669, 10, -3 }, { 13202, 10, -4 }, { -5665, 10, -4 }, { 14897, 10, -4 }, { 5518, 10, -4 }, { 624, 10, -4 }, { 5689, 10, -4 }, { -2457, 10, -4 }, { 2313, 10, -4 }, { -6549, 10, -4 }, { -385, 10, -3 }, { 919, 10, -4 }, { -19075, 10, -4 }, { -2163, 10, -4 }, { 4073, 10, -4 }, { -8278, 10, -4 }, { -19891, 10, -4 }, { 15605, 10, -4 }, { -8767, 10, -4 }, { 15122, 10, -4 }, { 2922, 10, -4 }, { -1667, 10, -4 }, { -11784, 10, -4 }, { -13093, 10, -4 }, { 7453, 10, -4 }, { 23156, 10, -4 }, { -828, 10, -4 }, { -15846, 10, -4 }, { 19277, 10, -4 }, { 2198, 10, -3 }, { 14801, 10, -4 }, { -3365, 10, -4 }, { 14358, 10, -4 }, { 6323, 10, -4 }, { -14252, 10, -4 }, { -3702, 10, -4 }, { 4571, 10, -4 }, { -6221, 10, -4 }, { 2329, 10, -4 }, { -28072, 10, -4 }, { -29639, 10, -4 }, { 25286, 10, -4 }, { -18266, 10, -4 }, { 24293, 10, -4 }, { 2505, 10, -4 }, { -3111, 10, -4 }, { -9196, 10, -4 }, { 8546, 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 "042F766500000001" }, { 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 { 1037733, 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 { 45706, 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 { "10391435 84 18338504275802039594", "105312 117 13912615918037263584", "10904742 38 11815352429255712443", "10928967 22 18059293283020913263", "11112241 14 10086827860735924755", "11135609 201 10665219333739585463", "11370993 144 11383845852339307360", "117089 54 18191595348507657571", "11763715 3 18265918967354330148", "11809386 21 18338513024297000298", "12107183 9 18270699657560647737", "12422481 6 17131569266026695199", "12633257 1 15769496542482151853", "13103583 49 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{ -12, 10, -2 }, { -1897, 10, -2 }, { -228, 10, -2 }, { -284, 10, -2 }, { 76, 10, -2 }, { -207, 10, -2 }, { -15, 10, -2 }, { 84, 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 { 1143335, 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 { 2902, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 162, 275, 41, 121, 118, 139, 231, 27, 134, 114, 85, 70, 159, 87, 142, 43, 248, 106, 150, 192, 166, 270, 40, 82, 61, 136, 245, 81, 230, 80, 138, 52, 25, 221, 219, 191, 182, 252, 110, 117, 37, 258, 234, 64, 189, 263, 201, 209, 149, 202, 33, 163, 251, 89, 24, 238, 95, 90, 198, 7, 48, 254, 124, 257, 14, 69, 240, 183, 167, 241, 112, 205, 174, 147, 152, 45, 59, 127, 250, 131, 35, 42, 193, 128, 273, 126, 224, 266, 9, 242, 214, 154, 68, 196, 12, 73, 260, 140, 278, 20, 79, 184, 99, 200, 160, 187, 22, 210, 113, 177, 111, 232, 11, 144, 153, 129, 74, 132, 155, 63, 38, 268, 56, 135, 158, 115, 119, 76, 261, 186, 199, 13, 83, 271, 246, 185, 4, 32, 3, 72, 108, 244, 102, 194, 8, 130, 96, 226, 66, 269, 105, 208, 151, 215, 57, 169, 172, 21, 274, 179, 262, 213, 235, 203, 62, 107, 92, 19, 207, 75, 206, 195, 77, 237, 223, 165, 190, 47, 249, 39, 58, 123, 50, 211, 255, 26, 178, 60, 148, 116, 145, 67, 10, 276, 91, 175, 46, 222, 122, 180, 228, 227, 109, 161, 2, 5, 133, 15, 146, 120, 181, 233, 216, 212, 53, 104, 88, 259, 137, 6, 220, 44, 156, 188, 30, 217, 168, 265, 279, 86, 16, 267, 239, 31, 97, 157, 218, 100, 17, 141, 78, 18, 171, 125, 197, 173, 28, 229, 23, 54, 34, 176, 51, 49, 55, 164, 98, 236, 93, 243, 225, 253, 84, 101, 94, 36, 272, 264, 204, 71, 143, 103, 65, 280, 247, 170, 29, 256, 277 } } } } }, 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 { "36", "1 -0.36", "10 0.64", "11 0.1", "13 -0.15", "14 -0.15", "15 0.41", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.81", "20 0.31", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.84", "4 -0.87", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "6 0.27", "7 0.27", "8 0.37", "9 0.37" } }, { 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 { 62, 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 { "9", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 4 donor", "3 4 5 15 cation", "6 11 13 14 16 17 19 rings", "6 2 3 6 7 8 9 rings", "6 20 21 23 24 25 26 rings", "6 5 15 18 20 21 22 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 2 } } }