PC-Compounds ::= { { id { id cid 8878 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12 }, aid2 { 9, 10, 9, 4, 5, 13, 14, 6, 15, 16, 7, 17, 18, 8, 19, 20, 9, 21, 22, 23, 24, 25, 11, 26, 27, 12, 28, 29, 30 }, 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, double, 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, 28, 29, 30 }, conformers { { x { { -23765, 10, -4 }, { -12265, 10, -4 }, { 25003, 10, -4 }, { 38013, 10, -4 }, { 12795, 10, -4 }, { 50218, 10, -4 }, { -355, 10, -4 }, { 63157, 10, -4 }, { -12525, 10, -4 }, { -36179, 10, -4 }, { -47374, 10, -4 }, { -56723, 10, -4 }, { 24295, 10, -4 }, { 25059, 10, -4 }, { 38618, 10, -4 }, { 38009, 10, -4 }, { 12672, 10, -4 }, { 13632, 10, -4 }, { 50394, 10, -4 }, { 49589, 10, -4 }, { -344, 10, -4 }, { -1328, 10, -4 }, { 6425, 10, -3 }, { 71753, 10, -4 }, { 63437, 10, -4 }, { -36671, 10, -4 }, { -36774, 10, -4 }, { -47892, 10, -4 }, { -64629, 10, -4 }, { -56672, 10, -4 } }, y { { 2709, 10, -4 }, { -17011, 10, -4 }, { 5705, 10, -4 }, { -2086, 10, -4 }, { -3474, 10, -4 }, { 6999, 10, -4 }, { 3984, 10, -4 }, { -636, 10, -4 }, { -4941, 10, -4 }, { -4334, 10, -4 }, { 5395, 10, -4 }, { 769, 10, -3 }, { 13729, 10, -4 }, { 10447, 10, -4 }, { -1023, 10, -3 }, { -6687, 10, -4 }, { -8161, 10, -4 }, { -11636, 10, -4 }, { 11418, 10, -4 }, { 15262, 10, -4 }, { 8503, 10, -4 }, { 11938, 10, -4 }, { -8796, 10, -4 }, { 6049, 10, -4 }, { -4896, 10, -4 }, { -936, 10, -3 }, { -11865, 10, -4 }, { 10862, 10, -4 }, { 14886, 10, -4 }, { 2489, 10, -4 } }, z { { 2298, 10, -4 }, { -1008, 10, -4 }, { 938, 10, -4 }, { -109, 10, -3 }, { -245, 10, -4 }, { 368, 10, -4 }, { 2015, 10, -4 }, { -1964, 10, -4 }, { 972, 10, -4 }, { 1223, 10, -4 }, { 2889, 10, -4 }, { -6397, 10, -4 }, { -6503, 10, -4 }, { 10827, 10, -4 }, { 6233, 10, -4 }, { -11046, 10, -4 }, { -10165, 10, -4 }, { 7043, 10, -4 }, { 10399, 10, -4 }, { -6808, 10, -4 }, { 12, 10, -1 }, { -5463, 10, -4 }, { 5251, 10, -4 }, { -862, 10, -4 }, { -12044, 10, -4 }, { -8509, 10, -4 }, { 9164, 10, -4 }, { 12269, 10, -4 }, { -4569, 10, -4 }, { -15912, 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 "000022AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 22533, 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 { 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 { "11401426 45 18273214205301777429", "12091667 2 18040718078162927667", "12815109 37 18202283611014720240", "13533116 47 17774723052920216054", "13740256 8 9943510930537706277", "14123238 8 14908181949552730040", "1420 363 9511461138858463684", "14251718 22 12247680469968381160", "14251731 8 18410576201354582402", "15048467 5 18040434390882713068", "15242433 33 18408323294104291394", "15242439 84 18131070454644035816", "15501527 16 18407761447561728753", "17834072 33 11455883676826959656", "17834072 8 18413107264305581109", "17834076 25 18410855464433698092", "187816 3 17346599673076711595", "200 152 11455893554919469759", "20279233 1 17417823858986650926", "20281389 69 18113334206543359444", "20645477 56 18334010601063465892", "20645477 70 16845022199981790206", "20767249 13 13542464267399205192", "20767249 213 18260267455874334493", "23218964 4 18408040702214251800", "23402539 116 18273209811587280637", "23402655 69 18059855035057831181", "23559900 14 17917423276540868552", "300161 21 18341607140444074522", "366044 4 18412262839713260579", "42788 4 18409449193509805160", "8209 1 18412544309999118204" } }, { 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 }, { 1475, 10, -2 }, { 1, 10, 0 }, { 66, 10, -2 }, { 517, 10, -2 }, { 23, 10, -2 }, { 2, 10, -2 }, { -347, 10, -2 }, { 161, 10, -2 }, { -41, 10, -2 }, { 4, 10, -2 }, { -19, 10, -2 }, { -4, 10, -2 }, { 21, 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 { 429458, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1498, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 84, 68, 150, 31, 192, 177, 45, 179, 54, 53, 187, 41, 58, 188, 76, 4, 98, 107, 85, 167, 185, 3, 184, 186, 108, 169, 106, 6, 23, 59, 145, 2, 77, 74, 47, 32, 94, 79, 131, 181, 191, 9, 95, 111, 122, 139, 7, 124, 73, 22, 18, 27, 81, 38, 16, 120, 196, 156, 130, 180, 91, 183, 21, 128, 12, 163, 141, 133, 34, 171, 29, 136, 138, 17, 170, 26, 115, 13, 149, 67, 25, 153, 117, 80, 129, 134, 14, 160, 57, 152, 48, 46, 158, 101, 82, 135, 87, 60, 97, 66, 100, 121, 39, 28, 43, 10, 195, 70, 88, 113, 93, 164, 182, 118, 11, 96, 116, 15, 56, 109, 173, 147, 62, 193, 90, 19, 166, 61, 86, 172, 24, 159, 8, 157, 140, 49, 42, 123, 137, 55, 72, 36, 105, 119, 151, 71, 194, 44, 146, 92, 33, 5, 20, 143, 114, 110, 112, 52, 161, 189, 30, 132, 83, 165, 168, 102, 142, 64, 148, 125, 126, 89, 104, 63, 103, 176, 162, 127, 144, 78, 178, 175, 174, 51, 37, 155, 190, 35, 75, 50, 69, 40, 99, 154 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.43", "10 0.42", "11 -0.29", "12 -0.3", "2 -0.57", "28 0.15", "29 0.15", "30 0.15", "7 0.06", "9 0.66" } }, { 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 { 8, 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 12 hydrophobe", "1 2 acceptor", "1 8 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 12, 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 } } }