PC-Compounds ::= { { id { id cid 53383257 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 12, 14, 31, 35, 32, 36, 33, 37, 9, 11, 14, 10, 13, 12, 17, 41, 10, 12, 38, 15, 13, 18, 19, 16, 22, 23, 20, 39, 40, 25, 26, 42, 21, 43, 24, 44, 29, 30, 24, 45, 27, 46, 28, 47, 48, 49, 50, 51, 52, 53, 54, 31, 57, 31, 58, 33, 55, 32, 56, 34, 34, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 12, below 38, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 7707, 10, -4 }, { -24797, 10, -4 }, { 60826, 10, -4 }, { -62271, 10, -4 }, { -56218, 10, -4 }, { -1906, 10, -4 }, { 24797, 10, -4 }, { 14386, 10, -4 }, { 9178, 10, -4 }, { 22176, 10, -4 }, { 1759, 10, -4 }, { 10341, 10, -4 }, { 15157, 10, -4 }, { -15194, 10, -4 }, { 32416, 10, -4 }, { -17672, 10, -4 }, { 16052, 10, -4 }, { -7364, 10, -4 }, { 19118, 10, -4 }, { -32235, 10, -4 }, { -3281, 10, -4 }, { 29183, 10, -4 }, { 45197, 10, -4 }, { 9952, 10, -4 }, { 27164, 10, -4 }, { 2916, 10, -4 }, { 38729, 10, -4 }, { 54744, 10, -4 }, { -37493, 10, -4 }, { -4056, 10, -3 }, { 5151, 10, -3 }, { -54143, 10, -4 }, { -51077, 10, -4 }, { -59402, 10, -4 }, { 73691, 10, -4 }, { -56237, 10, -4 }, { -47148, 10, -4 }, { 6657, 10, -4 }, { -12041, 10, -4 }, { -14169, 10, -4 }, { 15779, 10, -4 }, { 18917, 10, -4 }, { -17675, 10, -4 }, { 29442, 10, -4 }, { -10447, 10, -4 }, { 19292, 10, -4 }, { 47816, 10, -4 }, { 13136, 10, -4 }, { 24809, 10, -4 }, { 36603, 10, -4 }, { 28735, 10, -4 }, { -528, 10, -4 }, { -4961, 10, -4 }, { 4005, 10, -4 }, { -30581, 10, -4 }, { -35949, 10, -4 }, { 36157, 10, -4 }, { 64466, 10, -4 }, { -69988, 10, -4 }, { 73146, 10, -4 }, { 78667, 10, -4 }, { 79828, 10, -4 }, { -52193, 10, -4 }, { -48755, 10, -4 }, { -64145, 10, -4 }, { -39441, 10, -4 }, { -42878, 10, -4 }, { -52928, 10, -4 } }, y { { -14427, 10, -4 }, { -15773, 10, -4 }, { 32254, 10, -4 }, { 12085, 10, -4 }, { 17858, 10, -4 }, { -12925, 10, -4 }, { -19876, 10, -4 }, { 7848, 10, -4 }, { -381, 10, -3 }, { -7632, 10, -4 }, { -2673, 10, -3 }, { -4275, 10, -4 }, { -29778, 10, -4 }, { -8572, 10, -4 }, { 2943, 10, -4 }, { 6266, 10, -4 }, { 10099, 10, -4 }, { -37274, 10, -4 }, { -43159, 10, -4 }, { 9324, 10, -4 }, { -50561, 10, -4 }, { 13897, 10, -4 }, { 184, 10, -3 }, { -53511, 10, -4 }, { 2021, 10, -3 }, { 14656, 10, -4 }, { 23746, 10, -4 }, { 11688, 10, -4 }, { 12207, 10, -4 }, { 9285, 10, -4 }, { 22641, 10, -4 }, { 12129, 10, -4 }, { 1505, 10, -3 }, { 15012, 10, -4 }, { 30497, 10, -4 }, { 9048, 10, -4 }, { 17722, 10, -4 }, { 6342, 10, -4 }, { 11713, 10, -4 }, { 9668, 10, -4 }, { 15763, 10, -4 }, { 576, 10, -4 }, { -35676, 10, -4 }, { -45564, 10, -4 }, { -58602, 10, -4 }, { 14851, 10, -4 }, { -6632, 10, -4 }, { -63833, 10, -4 }, { 29926, 10, -4 }, { 1677, 10, -3 }, { 21694, 10, -4 }, { 24058, 10, -4 }, { 7206, 10, -4 }, { 16179, 10, -4 }, { 12072, 10, -4 }, { 6951, 10, -4 }, { 32247, 10, -4 }, { 10211, 10, -4 }, { 17227, 10, -4 }, { 30645, 10, -4 }, { 21504, 10, -4 }, { 39051, 10, -4 }, { -113, 10, -3 }, { 16544, 10, -4 }, { 9464, 10, -4 }, { 25436, 10, -4 }, { 776, 10, -3 }, { 20171, 10, -4 } }, z { { 23414, 10, -4 }, { -5802, 10, -4 }, { -15132, 10, -4 }, { 17765, 10, -4 }, { -29227, 10, -4 }, { -1379, 10, -4 }, { -8245, 10, -4 }, { 22343, 10, -4 }, { 2052, 10, -4 }, { -4895, 10, -4 }, { -2941, 10, -4 }, { 17022, 10, -4 }, { -5905, 10, -4 }, { -2945, 10, -4 }, { -7598, 10, -4 }, { -1439, 10, -4 }, { 3652, 10, -3 }, { -1295, 10, -4 }, { -7319, 10, -4 }, { -2945, 10, -4 }, { -269, 10, -3 }, { -15606, 10, -4 }, { -212, 10, -3 }, { -5718, 10, -4 }, { 3906, 10, -3 }, { 42736, 10, -4 }, { -18138, 10, -4 }, { -4652, 10, -4 }, { -15538, 10, -4 }, { 8247, 10, -4 }, { -1266, 10, -3 }, { 6846, 10, -4 }, { -1694, 10, -3 }, { -5748, 10, -4 }, { -9218, 10, -4 }, { 30333, 10, -4 }, { -40242, 10, -4 }, { -1049, 10, -4 }, { -9104, 10, -4 }, { 8369, 10, -4 }, { 16125, 10, -4 }, { 41145, 10, -4 }, { 1645, 10, -4 }, { -976, 10, -3 }, { -1279, 10, -4 }, { -20007, 10, -4 }, { 4167, 10, -4 }, { -6807, 10, -4 }, { 34574, 10, -4 }, { 34688, 10, -4 }, { 49793, 10, -4 }, { 38285, 10, -4 }, { 41158, 10, -4 }, { 53524, 10, -4 }, { -23901, 10, -4 }, { 17788, 10, -4 }, { -24397, 10, -4 }, { -76, 10, -4 }, { -684, 10, -3 }, { 172, 10, -3 }, { -13006, 10, -4 }, { -12228, 10, -4 }, { 30504, 10, -4 }, { 33126, 10, -4 }, { 37895, 10, -4 }, { -39208, 10, -4 }, { -41819, 10, -4 }, { -49213, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E905900000001" }, { 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 { 1445416, 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 { 6093, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18199206142224708843", "11297750 10 17267507627204585986", "11331351 85 16766198030275962398", "11377469 6 17338449877795786855", "12107183 9 18334286579669162038", "12128747 34 15070841384815449836", "12293681 160 17775019993989147082", "12293681 25 11278032744538236162", "13009979 54 17195734359432051531", "13911987 19 18409724067681458389", "14068700 675 17627790808685292022", "15082195 135 18266435716565224511", "15131766 46 18343021056848442277", "15297060 5 18341336681415198797", "15439362 3 18410016507809577830", "19315958 150 18265071171875885387", "19319366 153 18201163143914940215", "21756936 100 17459187555037890440", "23522609 53 17773605919416210081", "23559900 14 17900536775504417895", "25222932 49 16950574306904461267", "25223398 141 18267016344113658970", "437795 70 16128389150537764713", "5252454 2 18343862204380248143", "57527295 17 17203614795607048422", "5951187 136 17316744488003841269", "6677587 24 17826197801584939901" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71715, 10, -2 }, { 1404, 10, -2 }, { 54, 10, -1 }, { 379, 10, -2 }, { 503, 10, -2 }, { 1027, 10, -2 }, { 334, 10, -2 }, { -1932, 10, -2 }, { -72, 10, -1 }, { -481, 10, -2 }, { -152, 10, -2 }, { 234, 10, -2 }, { -439, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1545222, 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 { 3934, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 88, 82, 18, 69, 33, 26, 111, 83, 17, 28, 91, 41, 112, 103, 30, 22, 44, 29, 73, 57, 113, 75, 96, 102, 70, 97, 38, 94, 98, 37, 40, 72, 76, 4, 59, 78, 80, 20, 65, 14, 109, 43, 95, 92, 49, 42, 108, 62, 101, 68, 63, 8, 46, 52, 93, 58, 31, 85, 110, 50, 55, 9, 39, 105, 25, 66, 79, 45, 87, 24, 104, 51, 47, 54, 10, 99, 74, 11, 84, 56, 90, 15, 35, 27, 89, 53, 23, 100, 19, 32, 77, 36, 86, 7, 34, 67, 71, 106, 13, 60, 12, 6, 107, 3, 5, 48, 64, 2, 61, 81, 16 } } } } }, 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 { "47", "1 -0.57", "10 0.3", "11 0.12", "12 0.57", "13 0.18", "14 0.57", "15 0.09", "16 0.2", "17 0.3", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.08", "33 0.08", "34 -0.15", "35 0.28", "36 0.28", "37 0.28", "4 -0.36", "41 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.48", "7 -0.63", "8 -0.73", "9 0.42" } }, { 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 { 104, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "3 17 25 26 hydrophobe", "6 11 13 18 19 21 24 rings", "6 15 22 23 27 28 31 rings", "6 20 29 30 32 33 34 rings", "6 6 7 9 10 11 13 rings" } } }, count { heavy-atom 37, 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 5 } } }