PC-Compounds ::= { { id { id cid 60460589 }, 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 }, element { s, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 19, 27, 13, 14, 7, 8, 11, 9, 10, 14, 13, 16, 40, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 12, 13, 36, 37, 38, 39, 15, 17, 18, 19, 20, 21, 41, 22, 42, 24, 25, 43, 23, 44, 23, 45, 46, 26, 47, 26, 48, 49, 50, 51, 52 }, order { single, single, double, 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, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 12, bottom 13, below 36, 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 }, conformers { { x { { 39302, 10, -4 }, { 23829, 10, -4 }, { -49736, 10, -4 }, { -966, 10, -4 }, { -28193, 10, -4 }, { 28604, 10, -4 }, { -11299, 10, -4 }, { -4084, 10, -4 }, { -2502, 10, -3 }, { -17726, 10, -4 }, { 12214, 10, -4 }, { 154, 10, -2 }, { 222, 10, -2 }, { -40714, 10, -4 }, { -43592, 10, -4 }, { 38437, 10, -4 }, { -49313, 10, -4 }, { -40616, 10, -4 }, { 44073, 10, -4 }, { 42467, 10, -4 }, { -52057, 10, -4 }, { -43361, 10, -4 }, { -49081, 10, -4 }, { 5374, 10, -3 }, { 52135, 10, -4 }, { 57772, 10, -4 }, { 25584, 10, -4 }, { -11602, 10, -4 }, { -954, 10, -3 }, { 3139, 10, -4 }, { -4049, 10, -4 }, { -32676, 10, -4 }, { -25256, 10, -4 }, { -17549, 10, -4 }, { -19992, 10, -4 }, { 12417, 10, -4 }, { 13042, 10, -4 }, { 26128, 10, -4 }, { 10191, 10, -4 }, { 2612, 10, -3 }, { -51668, 10, -4 }, { -36151, 10, -4 }, { 38688, 10, -4 }, { -56509, 10, -4 }, { -41041, 10, -4 }, { -51216, 10, -4 }, { 58265, 10, -4 }, { 55286, 10, -4 }, { 65298, 10, -4 }, { 2163, 10, -3 }, { 17568, 10, -4 }, { 29041, 10, -4 } }, y { { 1474, 10, -3 }, { -19258, 10, -4 }, { -14458, 10, -4 }, { -21739, 10, -4 }, { -12891, 10, -4 }, { -6018, 10, -4 }, { -28569, 10, -4 }, { -743, 10, -3 }, { -26966, 10, -4 }, { -5318, 10, -4 }, { -23609, 10, -4 }, { -38487, 10, -4 }, { -16213, 10, -4 }, { -7934, 10, -4 }, { 6245, 10, -4 }, { 2933, 10, -4 }, { 10139, 10, -4 }, { 15813, 10, -4 }, { 12753, 10, -4 }, { 1744, 10, -4 }, { 23601, 10, -4 }, { 29274, 10, -4 }, { 33169, 10, -4 }, { 21386, 10, -4 }, { 10378, 10, -4 }, { 20198, 10, -4 }, { 26517, 10, -4 }, { -24614, 10, -4 }, { -3935, 10, -3 }, { -2128, 10, -4 }, { -2594, 10, -4 }, { -31664, 10, -4 }, { -31973, 10, -4 }, { -8911, 10, -4 }, { 5361, 10, -4 }, { -19487, 10, -4 }, { -4378, 10, -3 }, { -39919, 10, -4 }, { -43392, 10, -4 }, { -4618, 10, -4 }, { 2764, 10, -4 }, { 12886, 10, -4 }, { -5527, 10, -4 }, { 26634, 10, -4 }, { 36725, 10, -4 }, { 43651, 10, -4 }, { 29114, 10, -4 }, { 9465, 10, -4 }, { 26919, 10, -4 }, { 28674, 10, -4 }, { 22293, 10, -4 }, { 35857, 10, -4 } }, z { { 24257, 10, -4 }, { -14964, 10, -4 }, { 7663, 10, -4 }, { -364, 10, -4 }, { -1278, 10, -4 }, { 3822, 10, -4 }, { 7557, 10, -4 }, { -1628, 10, -4 }, { 1033, 10, -4 }, { -8231, 10, -4 }, { 5689, 10, -4 }, { 6591, 10, -4 }, { -3181, 10, -4 }, { 2431, 10, -4 }, { -116, 10, -4 }, { -1026, 10, -4 }, { -12227, 10, -4 }, { 9587, 10, -4 }, { 7117, 10, -4 }, { -14327, 10, -4 }, { -14636, 10, -4 }, { 718, 10, -3 }, { -4932, 10, -4 }, { 1962, 10, -4 }, { -19483, 10, -4 }, { -11339, 10, -4 }, { 2284, 10, -3 }, { 17797, 10, -4 }, { 8176, 10, -4 }, { -7922, 10, -4 }, { 8236, 10, -4 }, { 7295, 10, -4 }, { -8726, 10, -4 }, { -18595, 10, -4 }, { -8545, 10, -4 }, { 15864, 10, -4 }, { -2718, 10, -4 }, { 8358, 10, -4 }, { 14875, 10, -4 }, { 13586, 10, -4 }, { -19856, 10, -4 }, { 19055, 10, -4 }, { -21351, 10, -4 }, { -24066, 10, -4 }, { 14734, 10, -4 }, { -6807, 10, -4 }, { 813, 10, -3 }, { -29839, 10, -4 }, { -15355, 10, -4 }, { 32799, 10, -4 }, { 16719, 10, -4 }, { 18331, 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 "039A8E2D00000001" }, { 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 { 819178, 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 { 40596, 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 { "10670039 82 18408609184080574796", "10928967 22 10375864216847817341", "10937287 8 18408602535350296659", "11059845 2 18191558996473397754", "11135609 149 16629146277491508924", "11331351 85 17480285782995123790", "11720765 8 17843410579616034942", "12107183 9 18114729479079543658", "12390115 104 18335995215451891167", "12422481 6 17095518448731419396", "12596602 18 16588301756180011728", "12633257 1 15213315126738301871", "12769317 202 18272083890374289568", "13878862 14 17900239937097185645", "13944108 23 17476644170492797193", "14251764 75 18266467503639514337", "14341114 328 16733261369708134618", "14347329 18 18335708294921048120", "144659 39 16588846985235858053", "14739800 52 18339347621925559266", "14790565 3 18261120720037358508", "14848178 5 9007059041328337260", "14848178 96 18337952281735333225", "15163728 17 18335145301701494810", "15238133 3 18338226181302318400", "15961568 22 16755774115152686456", "16067689 391 17128770928073282652", "16067690 210 17823409590347674584", "16992828 155 15681921811536034840", "17868525 174 18047183051836917530", "18608769 82 18195817485847501331", "19301679 30 9078532860045243381", "20567600 9 18338803303914515156", "20691028 202 18267593412194671137", "21033648 29 17985266520203940730", "21223535 225 16916801647252518824", "21279426 13 18271253746526882532", "21302155 148 18187083966061235132", "21968339 14 17632572722229684542", "23559900 14 18126844889493372627", "2748736 6 18261100847223796885", "2838139 119 18342733057420153238", "3459 39 18334285492113924196", "376196 1 18190458260574654667", "3918712 181 18335975458724428477", "44249763 50 17773585216876816502", "508706 21 18268423718864830065", "5104073 3 17968380044156754403", "550186 72 18335704983738555373", "7288768 16 17894916230586763339", "7808743 9 18261958543502152502", "7970288 3 10303551484825825876", "9849439 229 18260545602494048799" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53282, 10, -2 }, { 1476, 10, -2 }, { 443, 10, -2 }, { 174, 10, -2 }, { 115, 10, -2 }, { 135, 10, -2 }, { 34, 10, -2 }, { -1408, 10, -2 }, { -334, 10, -2 }, { 196, 10, -2 }, { 1, 10, 0 }, { -213, 10, -2 }, { -12, 10, -1 }, { 129, 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 { 1111087, 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 { 3036, 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, 75, 125, 114, 56, 25, 43, 60, 83, 39, 55, 26, 110, 59, 93, 81, 101, 120, 102, 5, 118, 68, 42, 119, 74, 88, 65, 63, 57, 53, 35, 80, 127, 86, 79, 61, 115, 41, 112, 47, 37, 52, 122, 3, 99, 128, 23, 36, 15, 7, 9, 108, 89, 111, 78, 124, 45, 48, 19, 103, 64, 16, 91, 10, 6, 34, 104, 18, 38, 33, 32, 77, 84, 87, 73, 31, 82, 97, 126, 27, 28, 40, 121, 22, 113, 13, 8, 69, 54, 4, 94, 117, 105, 95, 24, 2, 30, 44, 92, 62, 106, 11, 109, 100, 123, 70, 21, 14, 51, 49, 17, 72, 85, 66, 67, 116, 29, 96, 98, 107, 12, 58, 71, 90, 20, 50, 76 } } } } }, 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 -0.33", "10 0.3", "11 0.33", "13 0.57", "14 0.54", "15 0.09", "16 0.12", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.23", "3 -0.57", "4 -0.81", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "6 -0.55", "7 0.27", "8 0.27", "9 0.3" } }, { 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 { 82, 10, -1 } }, { 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 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 cation", "1 6 donor", "6 15 17 18 21 22 23 rings", "6 16 19 20 24 25 26 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 27, 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 3 } } }