PC-Compounds ::= { { id { id cid 56603833 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 7, 32, 16, 5, 6, 16, 16, 17, 18, 10, 11, 8, 9, 10, 12, 14, 13, 15, 11, 27, 19, 28, 20, 29, 21, 30, 22, 31, 25, 33, 34, 26, 35, 36, 23, 37, 24, 38, 23, 39, 24, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, 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, 46, 47, 48 }, conformers { { x { { 20284, 10, -4 }, { -28612, 10, -4 }, { -19827, 10, -4 }, { -42705, 10, -4 }, { -7153, 10, -4 }, { -21048, 10, -4 }, { 14787, 10, -4 }, { 20996, 10, -4 }, { 21908, 10, -4 }, { 113, 10, -4 }, { -8307, 10, -4 }, { 26003, 10, -4 }, { 14437, 10, -4 }, { 21483, 10, -4 }, { 3568, 10, -3 }, { -30594, 10, -4 }, { -55006, 10, -4 }, { -44393, 10, -4 }, { 31496, 10, -4 }, { 20737, 10, -4 }, { 26977, 10, -4 }, { 41981, 10, -4 }, { 31983, 10, -4 }, { 34509, 10, -4 }, { -60366, 10, -4 }, { -45364, 10, -4 }, { -5965, 10, -4 }, { 25503, 10, -4 }, { 3722, 10, -4 }, { 17487, 10, -4 }, { 41775, 10, -4 }, { 28917, 10, -4 }, { -62539, 10, -4 }, { -53052, 10, -4 }, { -53362, 10, -4 }, { -36022, 10, -4 }, { 35318, 10, -4 }, { 14926, 10, -4 }, { 27315, 10, -4 }, { 52707, 10, -4 }, { 36232, 10, -4 }, { 39415, 10, -4 }, { -69558, 10, -4 }, { -62609, 10, -4 }, { -53088, 10, -4 }, { -46491, 10, -4 }, { -53932, 10, -4 }, { -36353, 10, -4 } }, y { { -761, 10, -4 }, { -14939, 10, -4 }, { -1457, 10, -4 }, { 101, 10, -3 }, { -3998, 10, -4 }, { 3575, 10, -4 }, { -105, 10, -4 }, { -12941, 10, -4 }, { 12662, 10, -4 }, { 301, 10, -4 }, { 4888, 10, -4 }, { -12287, 10, -4 }, { 22341, 10, -4 }, { -24959, 10, -4 }, { 14285, 10, -4 }, { -5617, 10, -4 }, { -5947, 10, -4 }, { 15016, 10, -4 }, { -2365, 10, -3 }, { 33644, 10, -4 }, { -36321, 10, -4 }, { 25589, 10, -4 }, { -35668, 10, -4 }, { 35268, 10, -4 }, { -13983, 10, -4 }, { 24054, 10, -4 }, { 9008, 10, -4 }, { -3249, 10, -4 }, { 2146, 10, -3 }, { -25758, 10, -4 }, { 6898, 10, -4 }, { -5219, 10, -4 }, { 1226, 10, -4 }, { -12762, 10, -4 }, { 15894, 10, -4 }, { 18653, 10, -4 }, { -23168, 10, -4 }, { 41177, 10, -4 }, { -45691, 10, -4 }, { 26848, 10, -4 }, { -44523, 10, -4 }, { 44065, 10, -4 }, { -19193, 10, -4 }, { -7513, 10, -4 }, { -21464, 10, -4 }, { 34487, 10, -4 }, { 21485, 10, -4 }, { 233, 10, -2 } }, z { { 22071, 10, -4 }, { -12893, 10, -4 }, { 272, 10, -3 }, { -3067, 10, -4 }, { -1515, 10, -4 }, { 15245, 10, -4 }, { 8405, 10, -4 }, { 1694, 10, -4 }, { 2522, 10, -4 }, { 8814, 10, -4 }, { 18966, 10, -4 }, { -11309, 10, -4 }, { -419, 10, -3 }, { 8758, 10, -4 }, { 4027, 10, -4 }, { -5181, 10, -4 }, { -6588, 10, -4 }, { 82, 10, -3 }, { -17249, 10, -4 }, { -9397, 10, -4 }, { 2819, 10, -4 }, { -1181, 10, -4 }, { -10184, 10, -4 }, { -7892, 10, -4 }, { 508, 10, -3 }, { -11297, 10, -4 }, { 2867, 10, -3 }, { -17299, 10, -4 }, { -5638, 10, -4 }, { 18831, 10, -4 }, { 9151, 10, -4 }, { 22062, 10, -4 }, { -1001, 10, -3 }, { -14945, 10, -4 }, { 7052, 10, -4 }, { 6747, 10, -4 }, { -27404, 10, -4 }, { -14637, 10, -4 }, { 8301, 10, -4 }, { -25, 10, -4 }, { -14818, 10, -4 }, { -11953, 10, -4 }, { 2233, 10, -4 }, { 13624, 10, -4 }, { 8396, 10, -4 }, { -8183, 10, -4 }, { -17601, 10, -4 }, { -17477, 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 "035FB4B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 911326, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40656, 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 { "10554248 39 18130781219442370957", "10759866 29 18272651285555721127", "11421498 54 18130513023397088417", "12553582 1 18050306772977285362", "12730499 353 18263089966626239651", "12788726 201 17251467487553245338", "13009979 54 17702114564268596818", "133893 2 18198928970889156882", "13899415 180 18119232979326365422", "14863182 85 17846771928026762306", "15163728 17 17970082234195943732", "15357212 105 18189640301380966853", "15664445 248 18196943175638647678", "16989378 47 17702963421958458782", "17492 89 18410855435023386059", "17818456 19 17629771071712294377", "17844677 252 18336267856276816777", "1813 80 18126572215194483558", "20197701 30 18129656556201200968", "20645477 70 18343586222128853255", "21304303 282 17337559682042486764", "21344244 246 18270975608988168214", "2255824 54 18412827967120337262", "23559900 14 18129654197626033907", "238 59 18338534022439959906", "244849 19 17896341193287086347", "25147074 1 17702685275343830275", "266924 1 17916884463966092640", "3004659 81 18059855017793884263", "3060560 45 18337954605829637700", "312423 11 17988374680329616195", "340366 18 18269829818665323263", "34797466 226 18260259777353595591", "38695281 34 18340769368328496548", "4017518 198 18059021717946933358", "4280585 95 18196374719790379694", "4409770 3 17331966526621661846", "46194498 28 18408041818721126429", "474 4 18263081170538634928", "5081480 168 18121244015905306893", "5281201 14 18408886209576447285", "633830 44 18261665988037241403", "8272917 22 18410012169169661876" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50341, 10, -2 }, { 1061, 10, -2 }, { 438, 10, -2 }, { 149, 10, -2 }, { 1809, 10, -2 }, { 1, 10, -2 }, { -32, 10, -2 }, { 3, 10, -1 }, { 246, 10, -2 }, { -664, 10, -2 }, { 166, 10, -2 }, { -32, 10, -2 }, { -28, 10, -2 }, { 53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1076036, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2792, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 76, 84, 57, 37, 34, 91, 13, 82, 22, 93, 20, 30, 15, 7, 95, 64, 2, 61, 53, 96, 27, 74, 79, 8, 80, 32, 71, 36, 28, 85, 16, 45, 48, 70, 4, 47, 3, 58, 75, 90, 25, 44, 26, 9, 23, 83, 18, 5, 49, 14, 51, 86, 50, 39, 17, 88, 77, 52, 55, 19, 29, 56, 60, 89, 33, 92, 78, 94, 67, 73, 21, 38, 10, 59, 12, 65, 43, 87, 40, 62, 63, 35, 81, 54, 6, 31, 72, 69, 46, 24, 11, 66, 97, 68, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.68", "10 0.11", "11 0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.64", "17 0.3", "18 0.3", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.83", "30 0.15", "31 0.15", "32 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "5 -0.71", "6 -0.71", "7 0.75", "8 -0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "5 3 5 6 10 11 rings", "6 8 12 14 19 21 23 rings", "6 9 13 15 20 22 24 rings" } } }, count { heavy-atom 26, 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 } } }