PC-Compounds ::= { { id { id cid 7888 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12 }, aid2 { 7, 31, 12, 4, 5, 13, 14, 6, 15, 16, 7, 17, 18, 8, 9, 19, 10, 11, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 32 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 9, below 19, 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 }, conformers { { x { { -43175, 10, -4 }, { 53683, 10, -4 }, { -7136, 10, -4 }, { 584, 10, -3 }, { -19403, 10, -4 }, { 18604, 10, -4 }, { -33042, 10, -4 }, { 3088, 10, -3 }, { 2008, 10, -3 }, { -35736, 10, -4 }, { -34584, 10, -4 }, { 4399, 10, -3 }, { -738, 10, -3 }, { -7339, 10, -4 }, { 6248, 10, -4 }, { 5607, 10, -4 }, { -19235, 10, -4 }, { -18608, 10, -4 }, { 18002, 10, -4 }, { 31678, 10, -4 }, { 29862, 10, -4 }, { 20233, 10, -4 }, { 11871, 10, -4 }, { 29319, 10, -4 }, { -2894, 10, -3 }, { -34718, 10, -4 }, { -46017, 10, -4 }, { -32628, 10, -4 }, { -27874, 10, -4 }, { -44863, 10, -4 }, { -42551, 10, -4 }, { 44517, 10, -4 } }, y { { 7974, 10, -4 }, { -898, 10, -4 }, { -723, 10, -4 }, { 5709, 10, -4 }, { 6352, 10, -4 }, { -476, 10, -4 }, { 266, 10, -4 }, { 7537, 10, -4 }, { -15259, 10, -4 }, { 995, 10, -4 }, { -14114, 10, -4 }, { 2637, 10, -4 }, { -254, 10, -4 }, { -11269, 10, -4 }, { 4958, 10, -4 }, { 16417, 10, -4 }, { 16922, 10, -4 }, { 6507, 10, -4 }, { 159, 10, -4 }, { 7281, 10, -4 }, { 1804, 10, -3 }, { -16553, 10, -4 }, { -21259, 10, -4 }, { -19523, 10, -4 }, { -54, 10, -2 }, { 11279, 10, -4 }, { -2073, 10, -4 }, { -14744, 10, -4 }, { -21034, 10, -4 }, { -17637, 10, -4 }, { 17129, 10, -4 }, { 2621, 10, -4 } }, z { { 6675, 10, -4 }, { 2581, 10, -4 }, { -1932, 10, -4 }, { 3118, 10, -4 }, { 3926, 10, -4 }, { -2976, 10, -4 }, { 71, 10, -4 }, { 1692, 10, -4 }, { 821, 10, -4 }, { -14972, 10, -4 }, { 504, 10, -3 }, { -4045, 10, -4 }, { -12872, 10, -4 }, { 947, 10, -4 }, { 14061, 10, -4 }, { 709, 10, -4 }, { 936, 10, -4 }, { 14884, 10, -4 }, { -13918, 10, -4 }, { 12627, 10, -4 }, { -1277, 10, -4 }, { 11695, 10, -4 }, { -3215, 10, -4 }, { -3218, 10, -4 }, { -20685, 10, -4 }, { -18621, 10, -4 }, { -17222, 10, -4 }, { 15805, 10, -4 }, { -133, 10, -4 }, { 3574, 10, -4 }, { 3454, 10, -4 }, { -15073, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001ED000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 182865, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30482, 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 { "10680689 15 17095524006635461773", "11062470 55 16298385764520996148", "12932764 1 17274814744958338361", "14123238 8 8646768893817203128", "14252887 29 17274834545042416150", "17834072 33 15625932196841550760", "17834076 25 18411138030638167489", "18186145 218 18260548922081619488", "190213 19 17775571944088295464", "200 152 18131348618005834273", "20279233 1 17967814933760682687", "20645477 56 17676481719037602445", "20645477 70 18338793395177621671", "20828058 44 18410858775937996346", "22485316 2 17967529060463108930", "23402539 116 18409163312012784388", "23402655 69 18201719505198372013", "23532345 12 12396305858799146566", "23557571 272 17458061551856264445", "42788 4 18060701693381616936", "58051976 378 18411136918151973814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23522, 10, -2 }, { 1028, 10, -2 }, { 114, 10, -2 }, { 9, 10, -1 }, { 526, 10, -2 }, { 45, 10, -2 }, { 25, 10, -2 }, { -29, 10, -2 }, { 16, 10, -2 }, { -25, 10, -2 }, { -13, 10, -2 }, { -8, 10, -1 }, { -7, 10, -2 }, { 9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 432568, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1499, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 101, 26, 119, 77, 46, 11, 108, 114, 105, 29, 127, 121, 66, 38, 78, 5, 106, 81, 30, 124, 15, 4, 97, 113, 93, 18, 88, 14, 42, 128, 109, 94, 85, 10, 70, 120, 91, 116, 55, 79, 47, 6, 122, 22, 75, 17, 110, 28, 3, 41, 86, 34, 72, 92, 61, 8, 21, 104, 117, 98, 112, 82, 13, 31, 89, 12, 123, 45, 39, 99, 16, 83, 115, 48, 59, 2, 80, 68, 58, 76, 73, 87, 33, 90, 118, 56, 102, 35, 62, 125, 51, 7, 95, 65, 37, 57, 27, 84, 63, 50, 74, 24, 111, 103, 32, 67, 100, 19, 25, 107, 54, 96, 60, 64, 20, 36, 126, 9, 69, 44, 40, 71, 49, 43, 23, 52, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.68", "12 0.45", "2 -0.57", "31 0.4", "32 0.06", "7 0.28", "8 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 9 hydrophobe", "3 7 10 11 hydrophobe", "5 3 4 5 6 8 hydrophobe" } } }, count { heavy-atom 12, 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 } } }