PC-Compounds ::= { { id { id cid 70626567 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17 }, aid2 { 12, 40, 15, 41, 4, 5, 18, 19, 8, 10, 20, 6, 21, 22, 7, 23, 24, 9, 25, 26, 12, 13, 11, 27, 28, 29, 30, 31, 14, 32, 33, 16, 15, 34, 35, 36, 37, 17, 17, 38, 39 }, order { 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, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 3, top 8, bottom 10, below 20, 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 }, conformers { { x { { -21725, 10, -4 }, { -32493, 10, -4 }, { 9, 10, -2 }, { -13118, 10, -4 }, { 10959, 10, -4 }, { 24925, 10, -4 }, { 34703, 10, -4 }, { -20393, 10, -4 }, { 48932, 10, -4 }, { -21632, 10, -4 }, { 58384, 10, -4 }, { -24323, 10, -4 }, { -23137, 10, -4 }, { 72561, 10, -4 }, { -29811, 10, -4 }, { -30994, 10, -4 }, { -33738, 10, -4 }, { 5126, 10, -4 }, { 126, 10, -4 }, { -11678, 10, -4 }, { 11686, 10, -4 }, { 7222, 10, -4 }, { 24168, 10, -4 }, { 2899, 10, -3 }, { 30594, 10, -4 }, { 35225, 10, -4 }, { 48543, 10, -4 }, { 52952, 10, -4 }, { -22936, 10, -4 }, { -16917, 10, -4 }, { -31589, 10, -4 }, { 58474, 10, -4 }, { 54791, 10, -4 }, { -20129, 10, -4 }, { 76542, 10, -4 }, { 72876, 10, -4 }, { 79148, 10, -4 }, { -34112, 10, -4 }, { -38939, 10, -4 }, { -2517, 10, -3 }, { -29076, 10, -4 } }, y { { -10207, 10, -4 }, { 24139, 10, -4 }, { -16097, 10, -4 }, { -18116, 10, -4 }, { -8585, 10, -4 }, { -7567, 10, -4 }, { 654, 10, -4 }, { -5091, 10, -4 }, { 187, 10, -3 }, { -27087, 10, -4 }, { 9681, 10, -4 }, { -1804, 10, -4 }, { 3628, 10, -4 }, { 9832, 10, -4 }, { 15632, 10, -4 }, { 10201, 10, -4 }, { 18918, 10, -4 }, { -25985, 10, -4 }, { -10921, 10, -4 }, { -23668, 10, -4 }, { -13635, 10, -4 }, { 1534, 10, -4 }, { -3013, 10, -4 }, { -17653, 10, -4 }, { 10742, 10, -4 }, { -3818, 10, -4 }, { 6694, 10, -4 }, { -8215, 10, -4 }, { -22805, 10, -4 }, { -36902, 10, -4 }, { -28691, 10, -4 }, { 5169, 10, -4 }, { 19974, 10, -4 }, { 1166, 10, -4 }, { -327, 10, -4 }, { 1452, 10, -3 }, { 15495, 10, -4 }, { 12888, 10, -4 }, { 28255, 10, -4 }, { -6267, 10, -4 }, { 20295, 10, -4 } }, z { { -23733, 10, -4 }, { 18027, 10, -4 }, { 8654, 10, -4 }, { 2487, 10, -4 }, { -189, 10, -4 }, { 5985, 10, -4 }, { -2488, 10, -4 }, { -352, 10, -4 }, { 306, 10, -3 }, { 11569, 10, -4 }, { -6068, 10, -4 }, { -13327, 10, -4 }, { 10184, 10, -4 }, { -562, 10, -4 }, { 7747, 10, -4 }, { -15765, 10, -4 }, { -5228, 10, -4 }, { 10892, 10, -4 }, { 18299, 10, -4 }, { -6865, 10, -4 }, { -99, 10, -2 }, { -2152, 10, -4 }, { 15934, 10, -4 }, { 7414, 10, -4 }, { -3826, 10, -4 }, { -12498, 10, -4 }, { 12904, 10, -4 }, { 4645, 10, -4 }, { 21567, 10, -4 }, { 12779, 10, -4 }, { 7282, 10, -4 }, { -16057, 10, -4 }, { -7185, 10, -4 }, { 20333, 10, -4 }, { 318, 10, -4 }, { 9325, 10, -4 }, { -722, 10, -3 }, { -25823, 10, -4 }, { -7188, 10, -4 }, { -31931, 10, -4 }, { 26283, 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 "0435AD0700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 254479, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25372, 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 { "10042902 136 12285396437674671921", "10291535 26 18272656753133582816", "10680689 15 17775568684551126094", "10803635 8 16630807695231934190", "11370993 144 13263219053457594464", "12091667 2 18059858407229546718", "12633257 1 13912901760726630333", "13583140 156 15647047175249677892", "13675066 3 15936406707199462706", "13994607 96 18413675699180185249", "14123255 352 18260546723696673996", "14123260 362 18408322177006346140", "14142880 1 18040152907827595359", "14251764 38 17987503979038189136", "15183329 4 18260264136898582994", "15342168 16 18189334568000758325", "15534591 1 18200313213110710259", "17870717 6 14692849185716990268", "20281389 69 18040151838760734988", "20645477 56 18409173229076602714", "21426921 1 18261674903841423410", "21650355 55 13623826998742415325", "21756936 100 18343589516363150721", "22182937 141 18409173224617832329", "2303208 19 11314296241047260344", "23403322 49 11959724971517963220", "270888 7 18263359187961651509", "27216 239 17312822650059437493", "283562 15 18042122218694528027", "441001 317 18412826915295961472", "5104073 3 18040430015212956874", "531348 171 17632019659254211574", "58260988 647 11382385736007043917", "633830 44 18339081476288741558", "7288768 16 18189349990969888625" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33811, 10, -2 }, { 1233, 10, -2 }, { 238, 10, -2 }, { 154, 10, -2 }, { 3247, 10, -2 }, { 69, 10, -2 }, { 4, 10, -1 }, { -775, 10, -2 }, { 35, 10, -2 }, { -28, 10, -1 }, { -79, 10, -2 }, { -219, 10, -2 }, { -4, 10, -1 }, { -58, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 668084, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2024, 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 { 1, 32, 118, 18, 144, 220, 166, 233, 175, 199, 210, 205, 114, 182, 99, 6, 177, 232, 188, 207, 195, 61, 165, 4, 10, 147, 98, 217, 176, 36, 122, 226, 192, 168, 13, 123, 156, 14, 120, 37, 216, 157, 152, 238, 55, 102, 229, 196, 41, 184, 190, 12, 145, 93, 19, 209, 222, 15, 160, 74, 137, 142, 200, 52, 39, 163, 53, 101, 143, 224, 193, 124, 77, 149, 170, 29, 86, 161, 242, 121, 27, 208, 63, 49, 33, 158, 40, 221, 110, 131, 105, 76, 51, 231, 228, 151, 8, 140, 169, 54, 155, 197, 164, 107, 136, 59, 104, 239, 87, 115, 20, 22, 80, 127, 79, 215, 125, 94, 119, 23, 72, 198, 81, 185, 28, 183, 162, 173, 237, 9, 89, 64, 178, 35, 132, 43, 230, 17, 82, 112, 181, 240, 83, 159, 126, 133, 241, 213, 90, 96, 47, 150, 44, 186, 211, 138, 69, 67, 141, 206, 191, 108, 134, 235, 71, 201, 179, 153, 117, 5, 218, 21, 167, 103, 214, 111, 85, 97, 25, 227, 42, 204, 225, 65, 66, 236, 171, 128, 203, 223, 7, 174, 24, 234, 194, 46, 88, 202, 58, 172, 48, 70, 26, 219, 146, 130, 16, 100, 78, 31, 68, 30, 113, 187, 91, 139, 148, 50, 106, 154, 3, 56, 92, 73, 116, 57, 109, 180, 129, 75, 212, 2, 84, 135, 189, 95, 60, 62, 45, 34, 11, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "12 0.08", "13 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "2 -0.53", "34 0.15", "38 0.15", "39 0.15", "4 0.14", "40 0.45", "41 0.45", "8 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 donor", "1 10 hydrophobe", "1 14 hydrophobe", "1 2 donor", "6 8 12 13 15 16 17 rings" } } }, count { heavy-atom 17, 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 31 } } }