PC-Compounds ::= { { id { id cid 64708533 }, 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 }, element { cl, cl, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15 }, aid2 { 11, 16, 7, 10, 6, 7, 8, 17, 10, 18, 19, 9, 20, 21, 22, 11, 12, 13, 14, 15, 23, 24, 25, 26, 16, 27, 16, 28 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 17, 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 }, conformers { { x { { 2681, 10, -4 }, { 48291, 10, -4 }, { -10132, 10, -4 }, { -16044, 10, -4 }, { -17676, 10, -4 }, { -29488, 10, -4 }, { -7356, 10, -4 }, { -2228, 10, -3 }, { 6425, 10, -4 }, { -26629, 10, -4 }, { 11766, 10, -4 }, { 14029, 10, -4 }, { -37594, 10, -4 }, { 24712, 10, -4 }, { 26976, 10, -4 }, { 32317, 10, -4 }, { -12984, 10, -4 }, { -38078, 10, -4 }, { -32489, 10, -4 }, { -27389, 10, -4 }, { -13759, 10, -4 }, { -2919, 10, -3 }, { 1004, 10, -3 }, { -46695, 10, -4 }, { -39425, 10, -4 }, { -34583, 10, -4 }, { 28896, 10, -4 }, { 3279, 10, -3 } }, y { { -16853, 10, -4 }, { -6935, 10, -4 }, { 11816, 10, -4 }, { -15099, 10, -4 }, { 12127, 10, -4 }, { 2475, 10, -4 }, { 9882, 10, -4 }, { 26693, 10, -4 }, { 5385, 10, -4 }, { -11745, 10, -4 }, { -6532, 10, -4 }, { 13489, 10, -4 }, { -21798, 10, -4 }, { -10344, 10, -4 }, { 9679, 10, -4 }, { -2239, 10, -4 }, { 10286, 10, -4 }, { 5947, 10, -4 }, { 2083, 10, -4 }, { 2905, 10, -3 }, { 33511, 10, -4 }, { 28775, 10, -4 }, { 2283, 10, -3 }, { -18599, 10, -4 }, { -22704, 10, -4 }, { -31554, 10, -4 }, { -19637, 10, -4 }, { 16099, 10, -4 } }, z { { 18608, 10, -4 }, { -8157, 10, -4 }, { 18588, 10, -4 }, { -12192, 10, -4 }, { -4297, 10, -4 }, { -232, 10, -3 }, { 6757, 10, -4 }, { -3953, 10, -4 }, { 3256, 10, -4 }, { -6908, 10, -4 }, { 8157, 10, -4 }, { -5175, 10, -4 }, { -4492, 10, -4 }, { 4629, 10, -4 }, { -8701, 10, -4 }, { -38, 10, -2 }, { -14033, 10, -4 }, { -8186, 10, -4 }, { 8215, 10, -4 }, { 5448, 10, -4 }, { -4873, 10, -4 }, { -12187, 10, -4 }, { -9042, 10, -4 }, { -9625, 10, -4 }, { 6242, 10, -4 }, { -8409, 10, -4 }, { 8439, 10, -4 }, { -15269, 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 "03DB5FB500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 358472, 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 { 20297, 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 { "10062212 137 17969212340061909730", "12202030 40 16629945737738994951", "12400797 292 18263641929937318636", "14251751 93 18337111159497908734", "14251764 30 18191880126535712947", "15061688 2 7925371609852243447", "15279307 12 18118400648934182457", "15775835 57 18188777128158165916", "16752209 62 18199166444147401183", "16945 1 18338225050628601665", "17349148 13 18113329822072314266", "17357779 13 16811237789495004523", "18186145 218 17895468223719558886", "19422 9 18341337802781152871", "20645476 183 18192706748756928157", "20871999 31 18413105035185795757", "21061003 4 16558746840791627745", "21634736 98 18335699511264294662", "21713013 43 17896870144443572175", "22802520 49 18120377811127081187", "23379529 103 18199479937832056110", "23402539 116 18115027399453836070", "23402655 69 17895753989310849044", "23419403 2 17333387086484875008", "23557571 272 18130489890914020776", "23559900 14 17916861302146422682", "23598291 2 17899122824350408691", "25 1 17314515824814839232", "2871803 45 18189043343432643543", "353137 74 18114735031685682043", "465052 167 17984146130846439551", "53748568 43 18188207585387526152", "568465 68 15482395351570662590", "58051976 100 18410294674981014157", "633830 44 17169570527520203550", "90525 40 18267863891653352469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32127, 10, -2 }, { 664, 10, -2 }, { 232, 10, -2 }, { 135, 10, -2 }, { 376, 10, -2 }, { 3, 10, -1 }, { 51, 10, -2 }, { -208, 10, -2 }, { -302, 10, -2 }, { -211, 10, -2 }, { -2, 10, -2 }, { -1, 10, -1 }, { -39, 10, -2 }, { -82, 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 { 642373, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1914, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 155, 148, 131, 31, 103, 171, 157, 75, 70, 32, 152, 149, 65, 195, 142, 196, 156, 36, 178, 168, 42, 60, 141, 6, 5, 158, 126, 22, 13, 25, 181, 174, 129, 188, 55, 134, 90, 109, 45, 180, 185, 62, 173, 161, 128, 93, 122, 147, 67, 117, 19, 136, 175, 27, 183, 79, 41, 163, 68, 119, 107, 38, 69, 33, 182, 81, 108, 56, 144, 29, 12, 64, 20, 111, 97, 145, 84, 53, 167, 48, 96, 21, 130, 83, 54, 123, 153, 110, 193, 9, 15, 98, 190, 179, 34, 77, 166, 59, 71, 85, 46, 133, 146, 82, 176, 164, 8, 138, 114, 63, 3, 143, 159, 115, 184, 66, 18, 121, 30, 172, 28, 139, 162, 4, 120, 24, 51, 192, 80, 74, 154, 17, 102, 165, 72, 44, 99, 170, 177, 57, 132, 39, 73, 150, 113, 124, 16, 189, 87, 118, 23, 105, 135, 26, 160, 50, 194, 94, 11, 95, 88, 100, 86, 187, 101, 37, 43, 169, 78, 61, 112, 104, 47, 14, 76, 1, 125, 106, 58, 7, 127, 52, 89, 140, 10, 40, 186, 35, 116, 49, 151, 137, 92, 191, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.45", "11 0.18", "12 -0.15", "13 0.06", "14 -0.15", "15 -0.15", "16 0.18", "2 -0.18", "23 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.57", "5 0.06", "6 0.06", "7 0.42", "9 0.09" } }, { 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 { 4, 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 { "4", "1 3 acceptor", "1 4 acceptor", "1 8 hydrophobe", "6 9 11 12 14 15 16 rings" } } }, count { heavy-atom 16, 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 6 } } }