PC-Compound ::= { id { id cid 140584 }, 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 }, element { 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, 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, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 8, 39, 3, 4, 6, 14, 5, 15, 16, 7, 17, 18, 8, 19, 20, 10, 21, 22, 9, 23, 24, 11, 25, 12, 26, 27, 30, 31, 32, 13, 28, 29, 33, 34, 35, 36, 37, 38 }, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 6, below 14, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 5, bottom 11, below 25, 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 }, conformers { { x { { -35171, 10, -4 }, { 1098, 10, -3 }, { -3689, 10, -4 }, { 17519, 10, -4 }, { -129, 10, -2 }, { 19425, 10, -4 }, { 18522, 10, -4 }, { -27285, 10, -4 }, { 24196, 10, -4 }, { 33743, 10, -4 }, { -28306, 10, -4 }, { 25515, 10, -4 }, { -42548, 10, -4 }, { 1082, 10, -3 }, { -3578, 10, -4 }, { -7852, 10, -4 }, { 11863, 10, -4 }, { 27511, 10, -4 }, { -12897, 10, -4 }, { -9222, 10, -4 }, { 14633, 10, -4 }, { 19502, 10, -4 }, { 8656, 10, -4 }, { 24983, 10, -4 }, { -31547, 10, -4 }, { 34047, 10, -4 }, { 1768, 10, -3 }, { -23915, 10, -4 }, { -22677, 10, -4 }, { 34002, 10, -4 }, { 38619, 10, -4 }, { 39688, 10, -4 }, { 29576, 10, -4 }, { 32244, 10, -4 }, { 15782, 10, -4 }, { -4256, 10, -3 }, { -48561, 10, -4 }, { -47409, 10, -4 }, { -34774, 10, -4 } }, y { { -2102, 10, -4 }, { 14058, 10, -4 }, { 1214, 10, -3 }, { 1252, 10, -4 }, { 5454, 10, -4 }, { 20114, 10, -4 }, { -10211, 10, -4 }, { 4062, 10, -4 }, { -22846, 10, -4 }, { 23391, 10, -4 }, { -4533, 10, -4 }, { -34169, 10, -4 }, { -6609, 10, -4 }, { 21371, 10, -4 }, { 6308, 10, -4 }, { 21957, 10, -4 }, { -2123, 10, -4 }, { 3548, 10, -4 }, { 11272, 10, -4 }, { -4518, 10, -4 }, { 29433, 10, -4 }, { 13517, 10, -4 }, { -12521, 10, -4 }, { -7312, 10, -4 }, { 13974, 10, -4 }, { -20713, 10, -4 }, { -26061, 10, -4 }, { -14403, 10, -4 }, { 3, 10, -3 }, { 294, 10, -2 }, { 29137, 10, -4 }, { 14346, 10, -4 }, { -43099, 10, -4 }, { -31392, 10, -4 }, { -36761, 10, -4 }, { -12465, 10, -4 }, { -12008, 10, -4 }, { 2983, 10, -4 }, { 3605, 10, -4 } }, z { { -13858, 10, -4 }, { -3085, 10, -4 }, { 1467, 10, -4 }, { -8746, 10, -4 }, { -8856, 10, -4 }, { 8354, 10, -4 }, { 1377, 10, -4 }, { -3668, 10, -4 }, { -5118, 10, -4 }, { 432, 10, -3 }, { 8992, 10, -4 }, { 4942, 10, -4 }, { 13879, 10, -4 }, { -11288, 10, -4 }, { 10729, 10, -4 }, { 4073, 10, -4 }, { -17513, 10, -4 }, { -12629, 10, -4 }, { -18155, 10, -4 }, { -11524, 10, -4 }, { 11619, 10, -4 }, { 17104, 10, -4 }, { 5536, 10, -4 }, { 9733, 10, -4 }, { -1724, 10, -4 }, { -943, 10, -3 }, { -13326, 10, -4 }, { 7082, 10, -4 }, { 17192, 10, -4 }, { -4824, 10, -4 }, { 12266, 10, -4 }, { 2757, 10, -4 }, { 87, 10, -4 }, { 13119, 10, -4 }, { 9228, 10, -4 }, { 23128, 10, -4 }, { 6498, 10, -4 }, { 15927, 10, -4 }, { -21722, 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 "0002252800000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 92299, 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 { 53498, 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 { "12202030 40 17967820422728750607", "12841375 5 18271260339011823806", "12932764 1 18202008745924470421", "13032168 30 17410764079170795247", "13533116 47 18339093631394063587", "14252887 29 18115037406289915993", "15375462 189 18271531909588098030", "15422964 175 18260557753062115137", "15502708 68 18341323504924909520", "17841504 4 18340202969031098164", "201361 129 18130517417201437952", "20279233 1 18114738347764606885", "204376 136 18123466348138297448", "20645477 70 18340474608891410599", "21061003 4 18195532493382005447", "23500284 5 17905335022182384498", "23526113 38 18044921394745739814", "23557571 272 17312819377373681013", "23598291 2 17846781814608538957", "3250762 1 18119793726125562180", "33824 294 18338801224892069347", "458136 41 18338526364434078252", "58554843 112 18409171017152438870", "58999712 28 18042977479741997627", "633830 44 17844540013526860348", "7364860 26 18341890784136507678", "7615 1 17346591968069010125", "81228 2 17119723978680237096", "81539 233 18335412530419319132", "88987 49 16153973656787184773" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26166, 10, -2 }, { 685, 10, -2 }, { 313, 10, -2 }, { 118, 10, -2 }, { 648, 10, -2 }, { 213, 10, -2 }, { -2, 10, -2 }, { 141, 10, -2 }, { 143, 10, -2 }, { -523, 10, -2 }, { 74, 10, -2 }, { 89, 10, -2 }, { 3, 10, -2 }, { 75, 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 { 470338, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1696, 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 { 7, 168, 202, 225, 92, 43, 216, 9, 17, 76, 66, 13, 203, 96, 173, 222, 32, 204, 38, 230, 112, 190, 197, 122, 40, 67, 103, 193, 152, 211, 21, 158, 6, 150, 42, 214, 199, 159, 125, 151, 41, 39, 20, 206, 208, 57, 192, 60, 223, 124, 71, 200, 218, 138, 187, 108, 148, 169, 78, 129, 77, 49, 100, 90, 171, 228, 30, 164, 170, 86, 28, 191, 145, 221, 136, 8, 163, 188, 59, 25, 142, 219, 4, 144, 69, 27, 201, 47, 224, 194, 82, 165, 215, 45, 181, 133, 94, 139, 63, 52, 162, 213, 34, 116, 210, 56, 111, 160, 84, 186, 227, 64, 18, 140, 198, 110, 16, 14, 209, 48, 153, 205, 141, 65, 119, 135, 229, 74, 1, 220, 23, 98, 51, 226, 180, 12, 143, 15, 35, 231, 2, 117, 175, 44, 179, 81, 104, 62, 212, 182, 154, 33, 83, 127, 184, 37, 102, 88, 99, 46, 167, 87, 22, 189, 97, 196, 70, 73, 185, 115, 166, 68, 61, 161, 134, 217, 132, 75, 147, 195, 54, 137, 106, 55, 155, 36, 50, 130, 149, 91, 85, 207, 126, 89, 3, 107, 58, 183, 72, 172, 177, 5, 79, 131, 80, 53, 113, 11, 120, 156, 123, 31, 157, 128, 101, 114, 146, 29, 109, 19, 26, 174, 105, 95, 178, 121, 10, 93, 176, 24, 118 } } } } }, 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", "39 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 { 8, 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 { "9", "1 1 acceptor", "1 1 donor", "1 10 hydrophobe", "1 12 hydrophobe", "1 13 hydrophobe", "3 2 4 6 hydrophobe", "3 4 7 9 hydrophobe", "4 2 3 5 6 hydrophobe", "5 2 4 6 7 9 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }