PC-Compounds ::= { { id { id cid 70408335 }, 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 }, element { o, o, o, o, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 16, 16, 16 }, aid2 { 7, 15, 15, 17, 31, 17, 6, 8, 9, 12, 14, 10, 11, 10, 18, 11, 19, 20, 21, 22, 23, 24, 15, 16, 25, 26, 17, 27, 28, 29, 30 }, order { single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 12, right 14, rtop 17, rbottom 27, parity any, type planar } }, 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 }, conformers { { x { { -31148, 10, -4 }, { -3292, 10, -3 }, { 50492, 10, -4 }, { 5379, 10, -3 }, { 10134, 10, -4 }, { 246, 10, -2 }, { -17611, 10, -4 }, { 2649, 10, -4 }, { 3746, 10, -4 }, { -11223, 10, -4 }, { -10126, 10, -4 }, { 31767, 10, -4 }, { -52966, 10, -4 }, { 31633, 10, -4 }, { -38105, 10, -4 }, { -61083, 10, -4 }, { 4637, 10, -3 }, { 744, 10, -3 }, { 9408, 10, -4 }, { -16996, 10, -4 }, { -1504, 10, -3 }, { 34001, 10, -4 }, { 25668, 10, -4 }, { 41052, 10, -4 }, { -55018, 10, -4 }, { -55792, 10, -4 }, { 26388, 10, -4 }, { -59237, 10, -4 }, { -71779, 10, -4 }, { -58496, 10, -4 }, { 60223, 10, -4 } }, y { { 7304, 10, -4 }, { -12361, 10, -4 }, { -19753, 10, -4 }, { 1, 10, -2 }, { 5043, 10, -4 }, { 4267, 10, -4 }, { 6558, 10, -4 }, { 11941, 10, -4 }, { -1099, 10, -4 }, { 12699, 10, -4 }, { -341, 10, -4 }, { 17582, 10, -4 }, { -1263, 10, -4 }, { -7264, 10, -4 }, { -3166, 10, -4 }, { -12156, 10, -4 }, { -8092, 10, -4 }, { 16756, 10, -4 }, { -6484, 10, -4 }, { 18086, 10, -4 }, { -5133, 10, -4 }, { 20756, 10, -4 }, { 25405, 10, -4 }, { 17254, 10, -4 }, { -1346, 10, -4 }, { 8478, 10, -4 }, { -16792, 10, -4 }, { -12293, 10, -4 }, { -10512, 10, -4 }, { -22032, 10, -4 }, { -20855, 10, -4 } }, z { { -5107, 10, -4 }, { 742, 10, -3 }, { -3222, 10, -4 }, { 7429, 10, -4 }, { -1423, 10, -4 }, { -145, 10, -4 }, { -3894, 10, -4 }, { 8115, 10, -4 }, { -12195, 10, -4 }, { 6879, 10, -4 }, { -13432, 10, -4 }, { -153, 10, -4 }, { -796, 10, -4 }, { 1001, 10, -4 }, { 1232, 10, -4 }, { 5988, 10, -4 }, { 2304, 10, -4 }, { 16606, 10, -4 }, { -19758, 10, -4 }, { 14344, 10, -4 }, { -21856, 10, -4 }, { 10087, 10, -4 }, { -483, 10, -3 }, { -5944, 10, -4 }, { -1155, 10, -3 }, { 3329, 10, -4 }, { 736, 10, -4 }, { 16781, 10, -4 }, { 4364, 10, -4 }, { 2026, 10, -4 }, { -2634, 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 "0432588F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 505793, 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 { 35578, 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 { "106641 1 17131544050458543563", "11128504 68 14707213222923411990", "11796584 16 18187080659500880579", "12596602 18 16487251101380340427", "12670543 26 13551461545363972971", "12670546 177 13407083616837569067", "12714333 28 8214142949718880543", "13140716 1 16987423399078590597", "13288520 33 18040998427847644263", "13533116 47 18341895190873336186", "13675066 3 18131060511889885844", "13760787 5 18059565923402811485", "13862211 1 17917706912023227095", "14251764 18 18202569488791884473", "14252887 29 17846502496169647438", "14341114 176 18343867706027593518", "14350574 20 18259987067798448396", "14911166 2 13839986616354259741", "14993402 34 13984664749925084797", "15209294 21 14549022061260986459", "15501527 24 13695589957717966739", "17959699 21 8790884086219986782", "18222031 100 16443062824407974357", "187816 3 14129059205575438285", "19026448 4 18114173146784352389", "193927 3 18340218405407511894", "19784866 240 18260275135486674367", "200 152 18411416202568723833", "20281389 69 11600009838439222739", "20645477 70 18334857221075333306", "21267235 1 18202286871343310438", "21637258 2 18040988557839004059", "22224240 67 16630521852031124031", "22713019 99 16153709834020539249", "231179 274 9079113371702842576", "23402539 116 18261106362367720285", "23402655 69 11891324366487163515", "23557571 272 17603861182987438885", "23559900 14 18187081801413509432", "26918003 58 18410571790507585025", "2838139 119 10303815341503855579", "2916195 48 11815894552996551919", "3286 77 18187082849781142780", "33382 64 18259705575410137291", "4047638 21 12031795768206296229", "4072396 5 17346602958779420997", "42 15 18412826875892214908", "4325135 7 17749112223242487022", "465052 167 18342745134345989063", "5104073 3 17987230041733578138", "5374978 207 17917991693919202568", "59682541 35 18272078453468023874", "59755656 520 14405182863267435660" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32637, 10, -2 }, { 1243, 10, -2 }, { 148, 10, -2 }, { 98, 10, -2 }, { 435, 10, -2 }, { 8, 10, -2 }, { -17, 10, -2 }, { 627, 10, -2 }, { 265, 10, -2 }, { -103, 10, -2 }, { 17, 10, -2 }, { 21, 10, -2 }, { -1, 10, -2 }, { 45, 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 { 674262, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1853, 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 { 1, 55, 65, 63, 89, 87, 38, 47, 60, 24, 10, 52, 44, 23, 91, 96, 43, 94, 92, 86, 73, 16, 84, 15, 27, 35, 66, 32, 51, 39, 33, 88, 7, 62, 74, 4, 22, 83, 68, 36, 64, 6, 40, 72, 70, 37, 5, 78, 79, 45, 41, 20, 2, 82, 95, 75, 59, 26, 31, 90, 93, 25, 28, 71, 17, 29, 9, 56, 67, 50, 18, 30, 13, 34, 11, 46, 12, 54, 53, 77, 14, 49, 42, 80, 58, 19, 85, 57, 61, 48, 8, 21, 76, 3, 81, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.23", "10 -0.15", "11 -0.15", "12 0.14", "13 0.06", "14 -0.14", "15 0.66", "17 0.71", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "27 0.15", "3 -0.65", "31 0.5", "4 -0.57", "5 0.03", "6 -0.17", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 5, 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 { "7", "1 12 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 17 anion", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }