PC-Compound ::= { id { id cid 957 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 8, 27, 3, 4, 10, 11, 5, 12, 13, 6, 14, 15, 7, 16, 17, 8, 18, 19, 9, 20, 21, 22, 23, 24, 25, 26 }, order { 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 } }, 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 }, conformers { { x { { 49442, 10, -4 }, { 273, 10, -4 }, { -12646, 10, -4 }, { 12942, 10, -4 }, { -25319, 10, -4 }, { 255, 10, -2 }, { -37874, 10, -4 }, { 38175, 10, -4 }, { -50492, 10, -4 }, { 503, 10, -4 }, { 176, 10, -4 }, { -12784, 10, -4 }, { -12632, 10, -4 }, { 13198, 10, -4 }, { 12714, 10, -4 }, { -25656, 10, -4 }, { -25025, 10, -4 }, { 25379, 10, -4 }, { 25665, 10, -4 }, { -38347, 10, -4 }, { -37454, 10, -4 }, { 38553, 10, -4 }, { 3888, 10, -3 }, { -51386, 10, -4 }, { -50475, 10, -4 }, { -59342, 10, -4 }, { 48901, 10, -4 } }, y { { -3976, 10, -4 }, { -3598, 10, -4 }, { 4624, 10, -4 }, { 4958, 10, -4 }, { -395, 10, -3 }, { -3747, 10, -4 }, { 4741, 10, -4 }, { 4679, 10, -4 }, { -373, 10, -3 }, { -9725, 10, -4 }, { -10547, 10, -4 }, { 11276, 10, -4 }, { 11063, 10, -4 }, { 11783, 10, -4 }, { 11141, 10, -4 }, { -10062, 10, -4 }, { -10845, 10, -4 }, { -10481, 10, -4 }, { -1024, 10, -3 }, { 11483, 10, -4 }, { 10998, 10, -4 }, { 11097, 10, -4 }, { 11005, 10, -4 }, { -9902, 10, -4 }, { -10346, 10, -4 }, { 268, 10, -3 }, { -9332, 10, -4 } }, z { { -463, 10, -4 }, { 738, 10, -4 }, { 583, 10, -4 }, { 44, 10, -4 }, { 532, 10, -4 }, { -5, 10, -4 }, { -356, 10, -4 }, { -278, 10, -4 }, { -796, 10, -4 }, { 9835, 10, -4 }, { -7753, 10, -4 }, { 9306, 10, -4 }, { -8301, 10, -4 }, { 8623, 10, -4 }, { -901, 10, -3 }, { 9629, 10, -4 }, { -7992, 10, -4 }, { -8666, 10, -4 }, { 8838, 10, -4 }, { 8274, 10, -4 }, { -9347, 10, -4 }, { -9137, 10, -4 }, { 8622, 10, -4 }, { 8201, 10, -4 }, { -9517, 10, -4 }, { -1411, 10, -4 }, { -8561, 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 "000003BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -23184, 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 { 25384, 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 { "11062470 55 18410575088958059209", "14123238 8 18409167718448601085", "17834072 33 18341049721807176421", "17834076 25 18408041809877964286", "20645477 70 18271810060397804598", "20719005 15 18410855464423135587", "20767249 13 18410854360616566515", "20828058 44 12463565197178841765", "22485316 2 18412823590310935047", "23402539 116 18131345307076770125", "366044 4 18408322198260104418", "42788 4 18409729564827581301" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17935, 10, -2 }, { 1069, 10, -2 }, { 79, 10, -2 }, { 61, 10, -2 }, { 7, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -82, 10, -2 }, { -4, 10, -1 }, { -3, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 311552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1193, 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, 18, 153, 52, 81, 139, 33, 168, 10, 2, 142, 8, 147, 19, 169, 78, 9, 157, 63, 79, 141, 146, 112, 87, 163, 20, 38, 152, 14, 151, 104, 27, 67, 138, 164, 99, 28, 21, 140, 155, 39, 43, 22, 117, 170, 72, 145, 15, 98, 23, 110, 154, 90, 55, 118, 143, 123, 59, 31, 159, 6, 165, 13, 120, 32, 44, 47, 62, 161, 17, 156, 131, 102, 126, 127, 12, 48, 95, 5, 160, 91, 11, 50, 166, 121, 100, 70, 29, 150, 115, 3, 167, 53, 101, 107, 111, 105, 119, 71, 158, 36, 89, 136, 7, 82, 124, 68, 129, 114, 162, 133, 171, 30, 57, 24, 109, 148, 75, 56, 103, 144, 42, 49, 128, 125, 92, 134, 45, 61, 69, 122, 149, 54, 64, 41, 83, 4, 116, 97, 96, 73, 40, 74, 130, 51, 135, 58, 60, 77, 76, 16, 25, 34, 35, 88, 86, 93, 137, 106, 85, 66, 108, 84, 80, 113, 94, 37, 46, 132, 65, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 -0.68", "27 0.4", "8 0.28" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 1 acceptor", "1 1 donor", "1 9 hydrophobe", "3 2 4 6 hydrophobe", "3 3 5 7 hydrophobe" } } }, count { heavy-atom 9, 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 1 } }