PC-Compounds ::= { { id { id cid 19653616 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { s, s, o, o, o, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 16, 17, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 17, 13, 8, 11, 20, 26, 20, 12, 13, 37, 13, 15, 38, 9, 12, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 16, 17, 18, 16, 20, 19, 21, 22, 39, 40, 41, 23, 42, 24, 43, 25, 44, 25, 45, 46, 27, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 12, below 28, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -9465, 10, -4 }, { -33275, 10, -4 }, { -49101, 10, -4 }, { 32356, 10, -4 }, { 14111, 10, -4 }, { -30353, 10, -4 }, { -11715, 10, -4 }, { -53248, 10, -4 }, { -67501, 10, -4 }, { -72793, 10, -4 }, { -60767, 10, -4 }, { -43657, 10, -4 }, { -24766, 10, -4 }, { 15982, 10, -4 }, { -275, 10, -3 }, { 1094, 10, -3 }, { 5955, 10, -4 }, { 29746, 10, -4 }, { 685, 10, -3 }, { 18853, 10, -4 }, { 3773, 10, -3 }, { 35078, 10, -4 }, { 51046, 10, -4 }, { 48395, 10, -4 }, { 56377, 10, -4 }, { 40808, 10, -4 }, { 55165, 10, -4 }, { -53136, 10, -4 }, { -73194, 10, -4 }, { -67663, 10, -4 }, { -81603, 10, -4 }, { -75383, 10, -4 }, { -60458, 10, -4 }, { -60555, 10, -4 }, { -47133, 10, -4 }, { -42923, 10, -4 }, { -24331, 10, -4 }, { -7494, 10, -4 }, { 11235, 10, -4 }, { -2908, 10, -4 }, { 13159, 10, -4 }, { 33733, 10, -4 }, { 28995, 10, -4 }, { 57265, 10, -4 }, { 52551, 10, -4 }, { 66748, 10, -4 }, { 39793, 10, -4 }, { 37829, 10, -4 }, { 61911, 10, -4 }, { 56289, 10, -4 }, { 5822, 10, -3 } }, y { { 9509, 10, -4 }, { -31923, 10, -4 }, { 13192, 10, -4 }, { -15705, 10, -4 }, { -29424, 10, -4 }, { -6903, 10, -4 }, { -16908, 10, -4 }, { -91, 10, -4 }, { 1165, 10, -4 }, { 12363, 10, -4 }, { 21509, 10, -4 }, { -5882, 10, -4 }, { -17833, 10, -4 }, { 7354, 10, -4 }, { -6232, 10, -4 }, { -5956, 10, -4 }, { 16742, 10, -4 }, { 11362, 10, -4 }, { 31538, 10, -4 }, { -17991, 10, -4 }, { 13389, 10, -4 }, { 13212, 10, -4 }, { 17263, 10, -4 }, { 17087, 10, -4 }, { 19112, 10, -4 }, { -27235, 10, -4 }, { -22717, 10, -4 }, { -6013, 10, -4 }, { -8121, 10, -4 }, { 4226, 10, -4 }, { 17325, 10, -4 }, { 8513, 10, -4 }, { 28557, 10, -4 }, { 27184, 10, -4 }, { -15594, 10, -4 }, { 814, 10, -4 }, { 1036, 10, -4 }, { -25681, 10, -4 }, { 34978, 10, -4 }, { 36405, 10, -4 }, { 35111, 10, -4 }, { 11979, 10, -4 }, { 11663, 10, -4 }, { 18829, 10, -4 }, { 18517, 10, -4 }, { 2212, 10, -3 }, { -33166, 10, -4 }, { -33297, 10, -4 }, { -31296, 10, -4 }, { -1661, 10, -3 }, { -16481, 10, -4 } }, z { { -4339, 10, -4 }, { -4071, 10, -4 }, { -2426, 10, -4 }, { 87, 10, -4 }, { -2031, 10, -4 }, { 6113, 10, -4 }, { -479, 10, -3 }, { 1182, 10, -4 }, { 628, 10, -3 }, { -2324, 10, -4 }, { -3301, 10, -4 }, { 114, 10, -2 }, { -391, 10, -4 }, { -1551, 10, -4 }, { -3715, 10, -4 }, { -2206, 10, -4 }, { -2586, 10, -4 }, { -2, 10, -4 }, { -2376, 10, -4 }, { -1423, 10, -4 }, { -11259, 10, -4 }, { 12755, 10, -4 }, { -976, 10, -3 }, { 14253, 10, -4 }, { 2994, 10, -4 }, { 935, 10, -4 }, { 2555, 10, -4 }, { -8049, 10, -4 }, { 5318, 10, -4 }, { 16811, 10, -4 }, { 1826, 10, -4 }, { -12258, 10, -4 }, { 5075, 10, -4 }, { -12647, 10, -4 }, { 15042, 10, -4 }, { 2005, 10, -3 }, { 794, 10, -3 }, { -7736, 10, -4 }, { 7053, 10, -4 }, { -3403, 10, -4 }, { -10585, 10, -4 }, { -21274, 10, -4 }, { 21634, 10, -4 }, { -18524, 10, -4 }, { 24184, 10, -4 }, { 4161, 10, -4 }, { -8219, 10, -4 }, { 956, 10, -3 }, { 3238, 10, -4 }, { 11573, 10, -4 }, { -591, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "012BE3F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 717993, 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 { 40632, 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 { "10006869 2 18201434749183327192", "10411042 1 17834678193485603398", "10906281 52 17896044402647096308", "11089746 13 17561082535514349921", "11135609 12 18188201023363475712", "12422481 6 18260543424692337884", "12788726 201 17632304428296985953", "13140716 1 18339920429435475354", "13533116 47 18272932682948570955", "13878862 14 18339906143946994341", "14466204 15 18338795735987350625", "14790565 3 17976264856867281684", "15081414 286 18340219539221024665", "15238133 3 18114186383815490764", "15420108 30 18271514403280976302", "1601671 61 18336546122406925460", "20511986 3 18201145629201597051", "20642791 35 18410013196063159994", "20739085 24 18408328791514646382", "21033648 29 17701809097720725824", "21279426 13 18263081029179156837", "21298829 104 18342462517847481273", "21421861 104 17895741929511979162", "21792934 111 18337943494016169432", "21859007 373 17897152538632591309", "23559900 14 18408605837884066171", "335352 9 18410575046030076910", "3411729 13 18408040723757835586", "34934 24 18411698811585657583", "350125 39 18410012101156982422", "4073 2 18041003993703851835", "4093350 32 17561086873515409910", "5104073 3 18411142458750054547", "5385378 56 18341059540645838043", "59755656 215 18410862049299071164", "6086070 43 17418086667523861850", "9995097 60 18408884014500122703" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53578, 10, -2 }, { 1633, 10, -2 }, { 363, 10, -2 }, { 96, 10, -2 }, { 1928, 10, -2 }, { 172, 10, -2 }, { 15, 10, -2 }, { -59, 10, -1 }, { 189, 10, -2 }, { -188, 10, -2 }, { -34, 10, -2 }, { -56, 10, -2 }, { -28, 10, -2 }, { 26, 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 { 1110625, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 308, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 54, 25, 46, 48, 50, 42, 9, 31, 55, 15, 3, 49, 24, 32, 10, 28, 38, 52, 14, 7, 23, 39, 5, 18, 19, 35, 29, 53, 16, 40, 26, 51, 44, 27, 22, 41, 47, 20, 12, 34, 33, 37, 13, 30, 21, 11, 43, 36, 45, 4, 6, 2, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "11 0.28", "12 0.3", "13 0.5", "14 -0.05", "15 0.1", "16 -0.09", "17 -0.14", "18 0.05", "19 0.18", "2 -0.38", "20 0.81", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "3 -0.56", "37 0.37", "38 0.37", "4 -0.43", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.73", "7 -0.49", "8 0.28" } }, { 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 { 1, 10, 1 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 14 15 16 17 rings", "5 3 8 9 10 11 rings", "6 18 21 22 23 24 25 rings" } } }, count { heavy-atom 27, 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 7 } } }