PC-Compounds ::= { { id { id cid 70666045 }, 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 }, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 19, 43, 23, 26, 25, 27, 9, 10, 13, 8, 11, 35, 13, 24, 17, 24, 9, 12, 28, 29, 30, 11, 31, 32, 33, 34, 15, 16, 14, 17, 18, 19, 36, 20, 37, 22, 23, 38, 21, 21, 39, 41, 25, 40, 25, 42, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 28, parity counterclockwise, 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 }, conformers { { x { { 63252, 10, -4 }, { -2884, 10, -3 }, { -51485, 10, -4 }, { 1585, 10, -4 }, { 26062, 10, -4 }, { -10689, 10, -4 }, { -32523, 10, -4 }, { 2213, 10, -3 }, { 12945, 10, -4 }, { 5014, 10, -4 }, { 14252, 10, -4 }, { 34293, 10, -4 }, { -10056, 10, -4 }, { -20181, 10, -4 }, { 43295, 10, -4 }, { 36462, 10, -4 }, { -31564, 10, -4 }, { -19287, 10, -4 }, { 54466, 10, -4 }, { 47636, 10, -4 }, { 56637, 10, -4 }, { -4191, 10, -3 }, { -29775, 10, -4 }, { -22036, 10, -4 }, { -41098, 10, -4 }, { -16874, 10, -4 }, { -61713, 10, -4 }, { 1642, 10, -3 }, { 18291, 10, -4 }, { 937, 10, -3 }, { 9851, 10, -4 }, { -4053, 10, -4 }, { 8826, 10, -4 }, { 17468, 10, -4 }, { 31857, 10, -4 }, { 41778, 10, -4 }, { 29541, 10, -4 }, { -10314, 10, -4 }, { 49325, 10, -4 }, { -50851, 10, -4 }, { 65301, 10, -4 }, { -2287, 10, -3 }, { 70369, 10, -4 }, { -17846, 10, -4 }, { -8089, 10, -4 }, { -15686, 10, -4 }, { -69223, 10, -4 }, { -57593, 10, -4 }, { -66532, 10, -4 } }, y { { 7675, 10, -4 }, { -27698, 10, -4 }, { -18755, 10, -4 }, { 12784, 10, -4 }, { 679, 10, -3 }, { 2952, 10, -3 }, { 24773, 10, -4 }, { -867, 10, -4 }, { 7459, 10, -4 }, { 19724, 10, -4 }, { 11049, 10, -4 }, { -583, 10, -3 }, { 16695, 10, -4 }, { 7376, 10, -4 }, { 3309, 10, -4 }, { -19527, 10, -4 }, { 12029, 10, -4 }, { -597, 10, -3 }, { -1247, 10, -4 }, { -24082, 10, -4 }, { -14943, 10, -4 }, { 2991, 10, -4 }, { -14785, 10, -4 }, { 32825, 10, -4 }, { -10296, 10, -4 }, { -31456, 10, -4 }, { -19545, 10, -4 }, { -9623, 10, -4 }, { 15872, 10, -4 }, { 1111, 10, -4 }, { 29297, 10, -4 }, { 21907, 10, -4 }, { 2259, 10, -4 }, { 16758, 10, -4 }, { 932, 10, -4 }, { 1401, 10, -3 }, { -26772, 10, -4 }, { -9036, 10, -4 }, { -34745, 10, -4 }, { 6327, 10, -4 }, { -1862, 10, -3 }, { 43079, 10, -4 }, { 2791, 10, -4 }, { -42049, 10, -4 }, { -3058, 10, -3 }, { -2598, 10, -3 }, { -26731, 10, -4 }, { -23024, 10, -4 }, { -9806, 10, -4 } }, z { { 1634, 10, -3 }, { -4857, 10, -4 }, { 855, 10, -3 }, { -7556, 10, -4 }, { -21041, 10, -4 }, { 3189, 10, -4 }, { 12209, 10, -4 }, { -9106, 10, -4 }, { 61, 10, -4 }, { -20027, 10, -4 }, { -28544, 10, -4 }, { -1475, 10, -4 }, { -857, 10, -4 }, { 1247, 10, -4 }, { 4004, 10, -4 }, { 48, 10, -4 }, { 8031, 10, -4 }, { -3074, 10, -4 }, { 11006, 10, -4 }, { 7047, 10, -4 }, { 12528, 10, -4 }, { 10324, 10, -4 }, { -649, 10, -4 }, { 9561, 10, -4 }, { 6058, 10, -4 }, { -11658, 10, -4 }, { -136, 10, -3 }, { -12517, 10, -4 }, { 4652, 10, -4 }, { 8276, 10, -4 }, { -17702, 10, -4 }, { -25805, 10, -4 }, { -32247, 10, -4 }, { -37322, 10, -4 }, { -27056, 10, -4 }, { 2837, 10, -4 }, { -4159, 10, -4 }, { -8318, 10, -4 }, { 8232, 10, -4 }, { 15571, 10, -4 }, { 17958, 10, -4 }, { 12952, 10, -4 }, { 20824, 10, -4 }, { -14257, 10, -4 }, { -5171, 10, -4 }, { -21071, 10, -4 }, { 2034, 10, -4 }, { -10885, 10, -4 }, { -268, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436473D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1109408, 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 { 56002, 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 { "10319926 262 18058171631495660374", "11370993 144 18056192471847654318", "114674 6 16033249891382379231", "11552529 35 18342161259907935358", "11578080 2 18114731733294367677", "12422481 6 18191596241517112691", "12523318 42 18342738481489218001", "12553582 1 18127432231024250719", "12633257 1 17203045287101565266", "12788726 201 18268170779999071645", "12892183 10 18342736274324082574", "13004483 165 18411977000938669613", "13583140 156 17845636072422365088", "13994607 96 11671773918764664213", "14178342 30 18339369539233107396", "14341114 176 18272369742323796552", "14420673 8 17836089970694576910", "14844126 61 18412258428781666259", "14848178 5 18113618992839303763", "14950920 106 18197765610704885336", "15003188 33 8646478666330016458", "15188451 53 18334006181737362234", "15475509 8 11747520349109031513", "16120349 306 18263924332743296219", "17349148 13 17603310332431344960", "17780758 139 18338228255096217464", "1813 80 17603868888590985614", "18222031 100 17458347412474527852", "19319366 153 17252887446579998551", "19377110 9 18334860545849811216", "20511986 3 18187920707500557156", "20642791 105 18336549322774914741", "21033648 29 16415217662881524283", "21673915 165 18408882911073537394", "21756936 100 17631150019035171656", "23366157 5 17834121123415873565", "235170 7 12685675269368846082", "23559900 14 17843145631082596764", "3004659 81 18188786040268027095", "339767 52 18260260863004667627", "3459 110 17346021402922093970", "3882209 13 16982908903357490623", "392239 28 18198608012578742152", "463206 1 18192430990129247371", "474144 1 18043547194253060510", "5104073 3 18269543963196621466", "56616090 89 18259980483455698392", "5924683 9 18411417272168639457", "6371380 46 17189825550042957276", "7064713 232 18268436728505398924", "7288768 16 13973961017150374927", "7970288 3 17313386691082804594" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51812, 10, -2 }, { 1301, 10, -2 }, { 346, 10, -2 }, { 173, 10, -2 }, { 802, 10, -2 }, { 8, 10, -2 }, { 113, 10, -2 }, { 794, 10, -2 }, { -698, 10, -2 }, { -315, 10, -2 }, { -1, 10, -2 }, { 13, 10, -1 }, { -8, 10, -1 }, { -17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1130157, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2789, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 4, 38, 40, 35, 7, 18, 31, 39, 15, 34, 36, 19, 21, 12, 28, 32, 11, 30, 22, 5, 10, 42, 20, 29, 26, 3, 27, 9, 16, 6, 43, 2, 23, 8, 25, 24, 17, 13, 44, 33, 41, 14, 37, 45, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.53", "10 0.37", "11 0.27", "12 -0.14", "13 0.41", "15 -0.15", "16 -0.15", "17 0.31", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.47", "25 0.08", "26 0.28", "27 0.28", "3 -0.36", "35 0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "5 -0.9", "6 -0.62", "7 -0.62", "8 0.41", "9 0.37" } }, { 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 { 52, 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 { "11", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "3 4 6 13 cation", "3 6 7 24 cation", "6 12 15 16 19 20 21 rings", "6 14 17 18 22 23 25 rings", "6 4 5 8 9 10 11 rings", "6 6 7 13 14 17 24 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }