PC-Compounds ::= { { id { id cid 69356541 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 15, 21, 24, 23, 25, 7, 11, 12, 6, 10, 15, 7, 8, 26, 27, 28, 9, 29, 30, 10, 31, 32, 33, 34, 13, 35, 36, 14, 37, 38, 14, 39, 40, 41, 42, 16, 17, 43, 18, 44, 19, 20, 21, 45, 22, 46, 23, 23, 47, 48, 49, 50, 51, 52, 53 }, order { 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, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 26, parity any, type tetrahedral }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 18, rbottom 44, parity any, type planar } }, 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 }, conformers { { x { { 12101, 10, -4 }, { -33282, 10, -4 }, { -57337, 10, -4 }, { 31671, 10, -4 }, { 26385, 10, -4 }, { 29682, 10, -4 }, { 27531, 10, -4 }, { 44458, 10, -4 }, { 49955, 10, -4 }, { 38502, 10, -4 }, { 21672, 10, -4 }, { 33644, 10, -4 }, { 26103, 10, -4 }, { 34001, 10, -4 }, { 13928, 10, -4 }, { 2133, 10, -4 }, { -9179, 10, -4 }, { -21778, 10, -4 }, { -2163, 10, -3 }, { -33849, 10, -4 }, { -33554, 10, -4 }, { -45772, 10, -4 }, { -45625, 10, -4 }, { -20535, 10, -4 }, { -69225, 10, -4 }, { 23613, 10, -4 }, { 17123, 10, -4 }, { 33481, 10, -4 }, { 50046, 10, -4 }, { 45218, 10, -4 }, { 59175, 10, -4 }, { 5203, 10, -3 }, { 38096, 10, -4 }, { 39062, 10, -4 }, { 11584, 10, -4 }, { 21495, 10, -4 }, { 42926, 10, -4 }, { 2527, 10, -3 }, { 17536, 10, -4 }, { 3256, 10, -3 }, { 44309, 10, -4 }, { 29661, 10, -4 }, { 3006, 10, -4 }, { -9578, 10, -4 }, { -12096, 10, -4 }, { -34143, 10, -4 }, { -5476, 10, -3 }, { -22217, 10, -4 }, { -15938, 10, -4 }, { -13953, 10, -4 }, { -77562, 10, -4 }, { -69062, 10, -4 }, { -71187, 10, -4 } }, y { { 37468, 10, -4 }, { -20889, 10, -4 }, { -8861, 10, -4 }, { -17319, 10, -4 }, { 19573, 10, -4 }, { 5663, 10, -4 }, { -3774, 10, -4 }, { 6391, 10, -4 }, { 17536, 10, -4 }, { 27518, 10, -4 }, { -244, 10, -2 }, { -25647, 10, -4 }, { -38917, 10, -4 }, { -39729, 10, -4 }, { 25507, 10, -4 }, { 16855, 10, -4 }, { 19974, 10, -4 }, { 12397, 10, -4 }, { -814, 10, -4 }, { 18431, 10, -4 }, { -7992, 10, -4 }, { 11252, 10, -4 }, { -196, 10, -3 }, { -26306, 10, -4 }, { -1957, 10, -4 }, { 2587, 10, -4 }, { -3501, 10, -4 }, { -142, 10, -4 }, { -2942, 10, -4 }, { 9471, 10, -4 }, { 21911, 10, -4 }, { 13733, 10, -4 }, { 33189, 10, -4 }, { 34584, 10, -4 }, { -23321, 10, -4 }, { -21093, 10, -4 }, { -23217, 10, -4 }, { -24717, 10, -4 }, { -45732, 10, -4 }, { -41656, 10, -4 }, { -42815, 10, -4 }, { -47009, 10, -4 }, { 8452, 10, -4 }, { 28658, 10, -4 }, { -5349, 10, -4 }, { 28724, 10, -4 }, { 1658, 10, -3 }, { -36583, 10, -4 }, { -20941, 10, -4 }, { -2691, 10, -3 }, { -8933, 10, -4 }, { 832, 10, -4 }, { 6607, 10, -4 } }, z { { -1212, 10, -4 }, { 7371, 10, -4 }, { 334, 10, -4 }, { -292, 10, -3 }, { 2072, 10, -4 }, { 5568, 10, -4 }, { -6268, 10, -4 }, { 9574, 10, -4 }, { 763, 10, -4 }, { 375, 10, -4 }, { 507, 10, -3 }, { -1478, 10, -3 }, { 3999, 10, -4 }, { -9029, 10, -4 }, { 1084, 10, -4 }, { 3025, 10, -4 }, { -3426, 10, -4 }, { -2428, 10, -4 }, { 2043, 10, -4 }, { -5957, 10, -4 }, { 2988, 10, -4 }, { -5014, 10, -4 }, { -542, 10, -4 }, { 10776, 10, -4 }, { -3467, 10, -4 }, { 14146, 10, -4 }, { -9728, 10, -4 }, { -14758, 10, -4 }, { 85, 10, -2 }, { 20084, 10, -4 }, { 4692, 10, -4 }, { -9304, 10, -4 }, { -8975, 10, -4 }, { 8733, 10, -4 }, { 891, 10, -4 }, { 155, 10, -2 }, { -20047, 10, -4 }, { -21816, 10, -4 }, { 3977, 10, -4 }, { 12425, 10, -4 }, { -6926, 10, -4 }, { -15957, 10, -4 }, { 9768, 10, -4 }, { -9966, 10, -4 }, { 443, 10, -3 }, { -9451, 10, -4 }, { -7921, 10, -4 }, { 14166, 10, -4 }, { 19148, 10, -4 }, { 2043, 10, -4 }, { -2149, 10, -4 }, { -14058, 10, -4 }, { 3074, 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 "04224BFD00000001" }, { 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 { 782695, 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 { 35527, 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 { "10616163 171 18119248604084760681", "114674 6 18408324376146068786", "11719270 70 18411974793874404600", "12107183 9 17840036143717334577", "12553582 1 17907024967501850066", "12596602 18 16128089087063519265", "12969540 37 18192429659258389942", "13150687 139 18044113448097220564", "13257819 37 18191607413908763548", "13402501 40 18335420209461920946", "13533116 47 18273495672163469817", "1361 2 18342171176951057487", "138480 1 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49 18130499846616382895", "3004659 81 18186516614167417656", "3421961 26 18341611460917391204", "345986 75 17489306339507601785", "404807 14 17837500648534236995", "4093350 32 17561092388796918503", "4280585 95 18048593717087386586", "4403749 210 17907564080461222968", "46194498 28 17822293521620888277", "463206 1 18198336454217540863", "5265222 85 17976550721295372124", "5309563 4 18269838614457859886", "532947 4 18408602561436228435", "57359948 33 17822286856174244333", "59755656 215 18408886264920652100", "6433294 58 18409730651312116274", "6823239 73 18339362959791836554", "9709674 26 18409449176382605523", "9777508 108 17262708293346298032" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48692, 10, -2 }, { 1263, 10, -2 }, { 486, 10, -2 }, { 93, 10, -2 }, { 1493, 10, -2 }, { 249, 10, -2 }, { -7, 10, -2 }, { 167, 10, -2 }, { -91, 10, -2 }, { -654, 10, -2 }, { -24, 10, -2 }, { -43, 10, -2 }, { 51, 10, -2 }, { 179, 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 { 1018537, 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 { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 46, 10, 16, 13, 32, 50, 55, 3, 25, 35, 23, 21, 33, 29, 8, 27, 26, 12, 62, 20, 48, 11, 44, 58, 22, 6, 2, 51, 9, 47, 28, 39, 38, 14, 24, 7, 19, 52, 54, 17, 31, 36, 49, 18, 41, 45, 34, 53, 56, 37, 63, 42, 40, 64, 5, 60, 43, 4, 57, 15, 61, 30, 59 } } } } }, 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 { "26", "1 -0.57", "10 0.3", "11 0.27", "12 0.27", "15 0.62", "16 -0.14", "17 -0.18", "18 0.03", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "24 0.28", "25 0.28", "3 -0.36", "4 -0.81", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.66", "6 0.3", "7 0.27" } }, { 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 { 9, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 4 11 12 13 14 rings", "5 5 6 8 9 10 rings", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }