PC-Compounds ::= { { id { id cid 53383154 }, 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, 52, 53, 54, 55, 56, 57 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 11, 14, 23, 32, 8, 10, 14, 11, 13, 41, 16, 17, 33, 9, 11, 34, 20, 21, 16, 19, 13, 15, 35, 36, 37, 38, 17, 18, 39, 40, 22, 23, 28, 42, 43, 24, 44, 25, 45, 26, 46, 27, 47, 30, 27, 48, 29, 49, 29, 50, 51, 52, 53, 54, 33, 31, 55, 32, 56, 57 }, order { double, double, single, single, single, single, single, single, single, single, single, double, triple, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 11, below 34, 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, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -6581, 10, -4 }, { 8821, 10, -4 }, { 29224, 10, -4 }, { 942, 10, -3 }, { -22091, 10, -4 }, { 37392, 10, -4 }, { -32736, 10, -4 }, { -5039, 10, -4 }, { -11112, 10, -4 }, { 17552, 10, -4 }, { -1101, 10, -3 }, { -41239, 10, -4 }, { -29863, 10, -4 }, { 15024, 10, -4 }, { -5076, 10, -3 }, { 31363, 10, -4 }, { 3013, 10, -3 }, { -61955, 10, -4 }, { 12229, 10, -4 }, { -6669, 10, -4 }, { -21163, 10, -4 }, { 3964, 10, -3 }, { 36944, 10, -4 }, { 20563, 10, -4 }, { -12276, 10, -4 }, { -26769, 10, -4 }, { 34275, 10, -4 }, { -71635, 10, -4 }, { -22327, 10, -4 }, { 5026, 10, -3 }, { 50755, 10, -4 }, { 37704, 10, -4 }, { -28071, 10, -4 }, { -7497, 10, -4 }, { -46742, 10, -4 }, { -37147, 10, -4 }, { -33764, 10, -4 }, { -23287, 10, -4 }, { -5509, 10, -3 }, { -45359, 10, -4 }, { -25069, 10, -4 }, { -67469, 10, -4 }, { -57678, 10, -4 }, { 1616, 10, -4 }, { 1097, 10, -4 }, { -24978, 10, -4 }, { 50389, 10, -4 }, { 16319, 10, -4 }, { -8717, 10, -4 }, { -34589, 10, -4 }, { 4078, 10, -3 }, { -79556, 10, -4 }, { -76329, 10, -4 }, { -66495, 10, -4 }, { 58617, 10, -4 }, { 59523, 10, -4 }, { 33033, 10, -4 } }, y { { -14312, 10, -4 }, { 12452, 10, -4 }, { 25694, 10, -4 }, { -8317, 10, -4 }, { -23603, 10, -4 }, { -6993, 10, -4 }, { 53177, 10, -4 }, { -903, 10, -3 }, { 4612, 10, -4 }, { -19278, 10, -4 }, { -15895, 10, -4 }, { -22285, 10, -4 }, { -30809, 10, -4 }, { 2941, 10, -4 }, { -17878, 10, -4 }, { -18373, 10, -4 }, { 3128, 10, -4 }, { -9014, 10, -4 }, { -3094, 10, -3 }, { 12527, 10, -4 }, { 929, 10, -3 }, { -29085, 10, -4 }, { 15163, 10, -4 }, { -4154, 10, -3 }, { 25119, 10, -4 }, { 21884, 10, -4 }, { -40624, 10, -4 }, { -4883, 10, -4 }, { 29798, 10, -4 }, { 17972, 10, -4 }, { 31069, 10, -4 }, { 3533, 10, -3 }, { 42699, 10, -4 }, { -14644, 10, -4 }, { -28056, 10, -4 }, { -13454, 10, -4 }, { -39806, 10, -4 }, { -33945, 10, -4 }, { -26728, 10, -4 }, { -12319, 10, -4 }, { -24224, 10, -4 }, { -1436, 10, -3 }, { -29, 10, -4 }, { -32394, 10, -4 }, { 8986, 10, -4 }, { 3647, 10, -4 }, { -28448, 10, -4 }, { -50529, 10, -4 }, { 31166, 10, -4 }, { 25402, 10, -4 }, { -48857, 10, -4 }, { 1448, 10, -4 }, { -1364, 10, -3 }, { 775, 10, -4 }, { 11449, 10, -4 }, { 367, 10, -2 }, { 44458, 10, -4 } }, z { { 18298, 10, -4 }, { 7077, 10, -4 }, { 12598, 10, -4 }, { -351, 10, -3 }, { 3717, 10, -4 }, { 2, 10, -4 }, { -1579, 10, -3 }, { -5288, 10, -4 }, { -759, 10, -3 }, { -7489, 10, -4 }, { 694, 10, -3 }, { 19033, 10, -4 }, { 13541, 10, -4 }, { 247, 10, -3 }, { 7915, 10, -4 }, { -5442, 10, -4 }, { 3528, 10, -4 }, { 13366, 10, -4 }, { -13225, 10, -4 }, { -18181, 10, -4 }, { 876, 10, -4 }, { -9104, 10, -4 }, { 883, 10, -3 }, { -16837, 10, -4 }, { -20307, 10, -4 }, { -125, 10, -3 }, { -14767, 10, -4 }, { 2393, 10, -4 }, { -11842, 10, -4 }, { 10829, 10, -4 }, { 16172, 10, -4 }, { 17054, 10, -4 }, { -1402, 10, -3 }, { -1436, 10, -3 }, { 26556, 10, -4 }, { 24088, 10, -4 }, { 8668, 10, -4 }, { 21719, 10, -4 }, { 3093, 10, -4 }, { 167, 10, -4 }, { -5974, 10, -4 }, { 21188, 10, -4 }, { 17967, 10, -4 }, { -14904, 10, -4 }, { -24911, 10, -4 }, { 9306, 10, -4 }, { -7567, 10, -4 }, { -21215, 10, -4 }, { -28614, 10, -4 }, { 5439, 10, -4 }, { -17558, 10, -4 }, { 6513, 10, -4 }, { -2202, 10, -4 }, { -5443, 10, -4 }, { 8728, 10, -4 }, { 19023, 10, -4 }, { 20452, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FF200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 770282, 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 { 55872, 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 18115567306691586179", "10165383 225 18057049219034002520", "10653451 467 18190161568739850269", "10906281 52 17897738792540288595", "1100329 8 16963227181722423499", "11227688 84 17482846571214221678", "11297750 10 18265064551913016398", "12293681 4 17621326736590866326", "12422481 6 18117837926561442889", "12788726 201 17822303425968082625", "13149001 5 18122345670990502974", "13383665 225 18115611282276603148", "13540713 4 18338793395087632564", "13757389 114 17404599156339609644", "14028597 1 14519200471622895530", "140371 6 18261401112887759261", "14790565 3 17695911411748782264", "15324884 4 17906484312650614698", "15351339 4 16750429869728775128", "15420108 30 17329716925071713268", "15775530 1 18337664222610869710", "15840311 113 18200333039439092811", "1979834 28 18194417799029020539", "20600515 1 17315073496332672603", "20739085 24 17903645429266423977", "21033648 29 17771327954292668848", "21639891 77 17977113357521125226", "22121540 332 18341061777849163140", "229495 10 18131346414677315351", "23536364 44 16683434419094370492", "23559900 14 18263100923083037151", "25019877 29 16911171288957130334", "25223398 141 17679600934698981749", "255183 313 17840016674519148946", "3380486 145 18193266619245529551", "3493558 16 18129680663531238305", "350125 39 18341620364717048126", "5171179 24 18340774719594574651", "552612 73 18339372885229207404", "621550 34 18340770437395830674", "7399639 24 18339922731326839034", "9658208 31 17899983729334182925", "9777508 108 18117558436234272925", "9981440 41 17911761869874273280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64159, 10, -2 }, { 1141, 10, -2 }, { 648, 10, -2 }, { 195, 10, -2 }, { 1011, 10, -2 }, { 278, 10, -2 }, { 8, 10, -2 }, { 49, 10, -2 }, { -554, 10, -2 }, { -169, 10, -2 }, { 268, 10, -2 }, { 17, 10, -2 }, { 55, 10, -2 }, { 732, 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 { 1393237, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3453, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 96, 92, 67, 123, 3, 134, 71, 58, 32, 116, 48, 49, 88, 11, 13, 75, 18, 110, 119, 25, 136, 97, 107, 10, 56, 127, 17, 85, 23, 45, 108, 101, 105, 7, 53, 47, 14, 54, 102, 64, 111, 76, 140, 8, 90, 133, 87, 46, 59, 60, 65, 74, 98, 120, 80, 19, 34, 128, 31, 137, 139, 81, 52, 135, 106, 99, 44, 28, 22, 26, 57, 132, 66, 29, 4, 131, 142, 73, 95, 115, 122, 5, 35, 42, 114, 86, 15, 36, 100, 55, 33, 69, 2, 78, 124, 41, 109, 37, 39, 93, 141, 6, 82, 20, 129, 40, 68, 84, 104, 138, 117, 125, 50, 91, 112, 30, 38, 121, 130, 77, 9, 103, 89, 79, 70, 118, 72, 94, 16, 83, 21, 27, 126, 61, 43, 12, 24, 51, 62, 113 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 0.12", "11 0.57", "13 0.3", "14 0.63", "16 0.18", "17 0.53", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "29 0.07", "3 -0.28", "30 -0.15", "31 -0.15", "32 -0.01", "33 0.48", "4 -0.48", "41 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.63", "7 -0.56", "8 0.5", "9 -0.14" } }, { 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 { 9, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "5 3 23 30 31 32 rings", "6 10 16 19 22 24 27 rings", "6 4 6 10 14 16 17 rings", "6 9 20 21 25 26 29 rings" } } }, count { heavy-atom 33, 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 2 } } }