PC-Compounds ::= { { id { id cid 62699 }, 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 }, element { o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17 }, aid2 { 15, 16, 15, 17, 45, 5, 6, 18, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 14, 34, 35, 15, 36, 37, 38, 39, 40, 17, 41, 42, 43, 44 }, 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, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -54188, 10, -4 }, { -43372, 10, -4 }, { -76564, 10, -4 }, { 32674, 10, -4 }, { 19946, 10, -4 }, { 45545, 10, -4 }, { 7426, 10, -4 }, { 58624, 10, -4 }, { -5324, 10, -4 }, { 71055, 10, -4 }, { -17837, 10, -4 }, { 84155, 10, -4 }, { -30751, 10, -4 }, { 96573, 10, -4 }, { -43219, 10, -4 }, { -6683, 10, -3 }, { -77913, 10, -4 }, { 32486, 10, -4 }, { 32867, 10, -4 }, { 19976, 10, -4 }, { 19793, 10, -4 }, { 45945, 10, -4 }, { 44981, 10, -4 }, { 7516, 10, -4 }, { 751, 10, -3 }, { 5818, 10, -3 }, { 595, 10, -2 }, { -5541, 10, -4 }, { -533, 10, -3 }, { 70421, 10, -4 }, { 71187, 10, -4 }, { -17487, 10, -4 }, { -17895, 10, -4 }, { 84729, 10, -4 }, { 84158, 10, -4 }, { -30811, 10, -4 }, { -31244, 10, -4 }, { 96539, 10, -4 }, { 97106, 10, -4 }, { 105597, 10, -4 }, { -67295, 10, -4 }, { -67845, 10, -4 }, { -77185, 10, -4 }, { -8773, 10, -3 }, { -83784, 10, -4 } }, y { { 2137, 10, -4 }, { -17564, 10, -4 }, { 16586, 10, -4 }, { -4554, 10, -4 }, { 3615, 10, -4 }, { 3573, 10, -4 }, { -4748, 10, -4 }, { -3826, 10, -4 }, { 33, 10, -2 }, { 501, 10, -3 }, { -5198, 10, -4 }, { -2619, 10, -4 }, { 249, 10, -3 }, { 6022, 10, -4 }, { -5776, 10, -4 }, { -4245, 10, -4 }, { 5798, 10, -4 }, { -873, 10, -3 }, { -13066, 10, -4 }, { 12402, 10, -4 }, { 7291, 10, -4 }, { 7394, 10, -4 }, { 12376, 10, -4 }, { -8229, 10, -4 }, { -13658, 10, -4 }, { -7921, 10, -4 }, { -12373, 10, -4 }, { 12106, 10, -4 }, { 6934, 10, -4 }, { 13236, 10, -4 }, { 9569, 10, -4 }, { -14129, 10, -4 }, { -8776, 10, -4 }, { -10921, 10, -4 }, { -7054, 10, -4 }, { 5901, 10, -4 }, { 11237, 10, -4 }, { 14234, 10, -4 }, { 10307, 10, -4 }, { 53, 10, -4 }, { -778, 10, -3 }, { -1272, 10, -3 }, { 9901, 10, -4 }, { 1178, 10, -4 }, { 22828, 10, -4 } }, z { { -2228, 10, -4 }, { 2957, 10, -4 }, { 6515, 10, -4 }, { -19, 10, -4 }, { -2319, 10, -4 }, { -1725, 10, -4 }, { 424, 10, -4 }, { 1298, 10, -4 }, { -2185, 10, -4 }, { -6, 10, -4 }, { 237, 10, -4 }, { 2141, 10, -4 }, { -2558, 10, -4 }, { 583, 10, -4 }, { -308, 10, -4 }, { -151, 10, -4 }, { -2657, 10, -4 }, { 10124, 10, -4 }, { -6935, 10, -4 }, { 4244, 10, -4 }, { -1265, 10, -3 }, { -12005, 10, -4 }, { 4807, 10, -4 }, { 10824, 10, -4 }, { -5973, 10, -4 }, { 11464, 10, -4 }, { -552, 10, -3 }, { 4346, 10, -4 }, { -12533, 10, -4 }, { 7223, 10, -4 }, { -9984, 10, -4 }, { -6131, 10, -4 }, { 10611, 10, -4 }, { -5, 10, -1 }, { 1217, 10, -3 }, { -12972, 10, -4 }, { 403, 10, -3 }, { 782, 10, -3 }, { -9474, 10, -4 }, { 2233, 10, -4 }, { 10214, 10, -4 }, { -7016, 10, -4 }, { -12778, 10, -4 }, { -1272, 10, -4 }, { 4653, 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 "0000F4EB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 35493, 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 { "11315181 36 17632580465981918275", "11638347 137 14345788337127287872", "12091667 2 16660360385336647743", "13885169 127 18413389813351182769", "14123256 10 15502372327360307288", "14251764 18 18260828185165971097", "14251764 46 16989126457038712462", "14428016 248 17967822652212845316", "14729087 3 18272651230148517985", "15510794 2 18131637785364548254", "155225 1 18272934883096017857", "17834076 25 14923943448874016615", "18006028 8 17418374696694629584", "20621476 8 18186518787066915462", "21095086 128 9223231841017901808", "21150785 3 10519985967443251372", "21267235 1 9007054673753103879", "21304253 13 18410011052658370685", "22224240 67 15554445206731410550", "232437 2 18410573998258321347", "23521765 1 18341894100014809926", "246663 6 13190341262030760040", "28498 318 17775569724144000670", "33684 2 18410572885645104622", "4325135 7 18260829302411356142", "59567204 34 18059296462246687273", "59682541 35 13695872536696555380", "67123 10 18343018908741535567", "8209 1 18412262839918566662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33224, 10, -2 }, { 3136, 10, -2 }, { 103, 10, -2 }, { 65, 10, -2 }, { 2243, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -667, 10, -2 }, { -212, 10, -2 }, { -146, 10, -2 }, { -12, 10, -2 }, { -11, 10, -2 }, { -4, 10, -2 }, { -28, 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 { 605248, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2116, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 48, 16, 30, 68, 17, 47, 38, 65, 12, 7, 34, 63, 41, 70, 14, 64, 62, 4, 59, 27, 46, 18, 52, 33, 67, 49, 58, 25, 22, 11, 53, 8, 23, 45, 32, 37, 40, 35, 9, 55, 66, 10, 5, 19, 42, 31, 36, 13, 51, 57, 50, 28, 26, 2, 69, 39, 21, 54, 60, 15, 44, 43, 61, 20, 6, 24, 3, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.43", "13 0.06", "15 0.66", "16 0.28", "17 0.28", "2 -0.57", "3 -0.68", "45 0.4" } }, { 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 { 13, 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 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor" } } }, count { heavy-atom 17, 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 } } }