PC-Compounds ::= { { id { id cid 58291257 }, 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 { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 16, 17, 10, 12, 10, 13, 15, 16, 18, 7, 8, 9, 10, 11, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 13, 38, 39, 40, 41, 15, 16, 19, 20, 18, 23, 24, 21, 42, 22, 43, 22, 44, 45, 25, 46, 26, 47, 26, 48, 49 }, order { single, single, single, single, double, single, single, 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, double, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, 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, 49 }, conformers { { x { { 10185, 10, -4 }, { -1195, 10, -3 }, { -29077, 10, -4 }, { 14642, 10, -4 }, { 11353, 10, -4 }, { -33898, 10, -4 }, { -29512, 10, -4 }, { -32619, 10, -4 }, { -48589, 10, -4 }, { -24988, 10, -4 }, { -30101, 10, -4 }, { -2657, 10, -4 }, { 11256, 10, -4 }, { 28585, 10, -4 }, { 27058, 10, -4 }, { 17073, 10, -4 }, { -1634, 10, -4 }, { 606, 10, -4 }, { 41352, 10, -4 }, { 38297, 10, -4 }, { 52593, 10, -4 }, { 51066, 10, -4 }, { -12132, 10, -4 }, { -7979, 10, -4 }, { -20482, 10, -4 }, { -1845, 10, -3 }, { -35717, 10, -4 }, { -19206, 10, -4 }, { -35, 10, -1 }, { -22449, 10, -4 }, { -39399, 10, -4 }, { -50023, 10, -4 }, { -5202, 10, -3 }, { -5516, 10, -3 }, { -23957, 10, -4 }, { -4035, 10, -3 }, { -26313, 10, -4 }, { -2896, 10, -4 }, { -5469, 10, -4 }, { 11424, 10, -4 }, { 18312, 10, -4 }, { 42731, 10, -4 }, { 37346, 10, -4 }, { 62535, 10, -4 }, { 59821, 10, -4 }, { -13786, 10, -4 }, { -649, 10, -3 }, { -28674, 10, -4 }, { -25051, 10, -4 } }, y { { 14029, 10, -4 }, { -21233, 10, -4 }, { -3575, 10, -3 }, { -16973, 10, -4 }, { 17096, 10, -4 }, { -12014, 10, -4 }, { -1388, 10, -4 }, { -6115, 10, -4 }, { -1605, 10, -3 }, { -24476, 10, -4 }, { -5963, 10, -4 }, { -32107, 10, -4 }, { -26852, 10, -4 }, { 2446, 10, -4 }, { -11283, 10, -4 }, { 11129, 10, -4 }, { 24226, 10, -4 }, { 24647, 10, -4 }, { 7962, 10, -4 }, { -19498, 10, -4 }, { -253, 10, -4 }, { -13983, 10, -4 }, { 31341, 10, -4 }, { 32473, 10, -4 }, { 39008, 10, -4 }, { 3958, 10, -3 }, { 76, 10, -2 }, { 1712, 10, -4 }, { -1361, 10, -3 }, { -2567, 10, -4 }, { 2384, 10, -4 }, { -21265, 10, -4 }, { -22861, 10, -4 }, { -7283, 10, -4 }, { -14858, 10, -4 }, { -8158, 10, -4 }, { 197, 10, -3 }, { -3648, 10, -3 }, { -39671, 10, -4 }, { -22234, 10, -4 }, { -35221, 10, -4 }, { 18647, 10, -4 }, { -30183, 10, -4 }, { 4042, 10, -4 }, { -2037, 10, -3 }, { 30929, 10, -4 }, { 32981, 10, -4 }, { 44584, 10, -4 }, { 45589, 10, -4 } }, z { { -15902, 10, -4 }, { -3735, 10, -4 }, { 1269, 10, -4 }, { 3405, 10, -4 }, { 9681, 10, -4 }, { -2077, 10, -4 }, { 8301, 10, -4 }, { -16241, 10, -4 }, { 115, 10, -4 }, { -1241, 10, -4 }, { 22835, 10, -4 }, { -3291, 10, -4 }, { -6255, 10, -4 }, { 388, 10, -4 }, { 2317, 10, -4 }, { -517, 10, -4 }, { -8578, 10, -4 }, { 5216, 10, -4 }, { -677, 10, -4 }, { 3182, 10, -4 }, { 189, 10, -4 }, { 2118, 10, -4 }, { -14606, 10, -4 }, { 13238, 10, -4 }, { -6439, 10, -4 }, { 7304, 10, -4 }, { 7223, 10, -4 }, { 6215, 10, -4 }, { -23877, 10, -4 }, { -18253, 10, -4 }, { -17614, 10, -4 }, { 9638, 10, -4 }, { -7764, 10, -4 }, { 35, 10, -4 }, { 24513, 10, -4 }, { 25953, 10, -4 }, { 29366, 10, -4 }, { 6758, 10, -4 }, { -10699, 10, -4 }, { -162, 10, -2 }, { -6051, 10, -4 }, { -2164, 10, -4 }, { 4888, 10, -4 }, { -625, 10, -4 }, { 2841, 10, -4 }, { -25328, 10, -4 }, { 23987, 10, -4 }, { -10903, 10, -4 }, { 13498, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0379743900000001" }, { 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 { 676425, 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 { 40669, 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 { "104564 63 18338514145035570590", "10616163 171 18266457607586055604", "10670039 82 18339095804510391334", "10688039 33 18187365436937780383", "11014199 57 18194970857567484811", "11370993 70 17833830473892906112", "11513181 2 17842831131907441439", "12156800 1 17831256620525532025", "12166972 35 18127126605510218411", "12293681 4 18187652426858961938", "12422481 6 17832743113060057345", "12553582 1 18339376256488163521", "12633257 1 17703524219748454297", "12788726 201 18339908325600242339", "13004483 165 18409721885252106384", "13122387 1 16753249013305233397", "13140716 1 18338800125343732658", "13402501 40 18335974307899247591", "13583140 156 13902189270698446670", "13631057 29 18410289207983479284", "138480 1 15817062068054961885", "13965767 371 17555770662155494827", "14363568 33 17831028183630376089", "14466204 15 17402886125945688600", "14790565 3 17255962793752300052", "14840074 17 18265356012909755696", "17138139 8 17551464974589839685", "17357779 13 18338502097499337700", "20764821 26 17763465015201563223", "21133410 38 17770503033220197937", "21197605 99 17979646637302528561", "21236236 1 18338514111345991958", "21641784 216 18187943776176112660", "22113638 7 18126282175841890871", "23559900 14 17978217594103251199", "3027735 51 18269264661014341487", "3052486 1 18119828927713917582", "350125 39 18338514244843549016", "4409770 3 18336252449437900478", "463206 1 18265054811327894891", "653340 110 18341041931116446208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51633, 10, -2 }, { 841, 10, -2 }, { 535, 10, -2 }, { 136, 10, -2 }, { 671, 10, -2 }, { 227, 10, -2 }, { 13, 10, -2 }, { -493, 10, -2 }, { 84, 10, -2 }, { -463, 10, -2 }, { -25, 10, -2 }, { -113, 10, -2 }, { 59, 10, -2 }, { -12, 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 { 1089034, 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 { 293, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 43, 72, 10, 16, 21, 44, 54, 23, 60, 67, 74, 62, 32, 47, 64, 68, 37, 52, 59, 53, 24, 71, 30, 18, 17, 4, 51, 26, 73, 7, 65, 56, 39, 70, 63, 2, 27, 36, 69, 35, 48, 61, 8, 20, 12, 55, 6, 57, 15, 31, 49, 19, 13, 3, 33, 46, 41, 14, 34, 66, 22, 28, 58, 25, 50, 5, 45, 42, 38, 29, 9, 11 } } } } }, 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 { "30", "1 -0.08", "10 0.66", "12 0.28", "13 0.28", "14 0.05", "15 0.08", "16 0.33", "17 0.04", "18 0.23", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "4 -0.36", "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 -0.57", "6 0.06" } }, { 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 { 8, 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 11 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 6 8 9 hydrophobe", "5 1 5 16 17 18 rings", "6 14 15 19 20 21 22 rings", "6 17 18 23 24 25 26 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 } } }