PC-Compounds ::= { { id { id cid 60582129 }, 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 }, element { s, 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, 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, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 2, 3, 5, 14, 21, 9, 10, 11, 12, 13, 17, 21, 43, 25, 27, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 36, 37, 38, 15, 16, 17, 39, 18, 40, 19, 19, 41, 42, 21, 22, 44, 45, 23, 46, 47, 24, 25, 26, 48, 49, 27, 50, 51 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, 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, 50, 51 }, conformers { { x { { 28026, 10, -4 }, { 23234, 10, -4 }, { 38309, 10, -4 }, { -36255, 10, -4 }, { 32695, 10, -4 }, { 33884, 10, -4 }, { -2241, 10, -3 }, { -26077, 10, -4 }, { 23721, 10, -4 }, { 36335, 10, -4 }, { 30468, 10, -4 }, { 42837, 10, -4 }, { 40024, 10, -4 }, { 14079, 10, -4 }, { 1346, 10, -4 }, { 15793, 10, -4 }, { -9674, 10, -4 }, { 4774, 10, -4 }, { -796, 10, -3 }, { -46351, 10, -4 }, { -34562, 10, -4 }, { -48809, 10, -4 }, { -37176, 10, -4 }, { -27089, 10, -4 }, { -36212, 10, -4 }, { -16495, 10, -4 }, { -16456, 10, -4 }, { 14172, 10, -4 }, { 21769, 10, -4 }, { 43448, 10, -4 }, { 27448, 10, -4 }, { 2355, 10, -3 }, { 39451, 10, -4 }, { 52374, 10, -4 }, { 45079, 10, -4 }, { 33166, 10, -4 }, { 42166, 10, -4 }, { 49368, 10, -4 }, { -77, 10, -4 }, { 25612, 10, -4 }, { 6121, 10, -4 }, { -15993, 10, -4 }, { -22794, 10, -4 }, { -55215, 10, -4 }, { -44626, 10, -4 }, { -57776, 10, -4 }, { -51039, 10, -4 }, { -2738, 10, -3 }, { -43764, 10, -4 }, { -8511, 10, -4 }, { -8406, 10, -4 } }, y { { -14518, 10, -4 }, { -11399, 10, -4 }, { -24489, 10, -4 }, { -22454, 10, -4 }, { -9, 10, -4 }, { 23057, 10, -4 }, { -13498, 10, -4 }, { 30434, 10, -4 }, { 11673, 10, -4 }, { -1354, 10, -4 }, { 2437, 10, -3 }, { 11595, 10, -4 }, { 35362, 10, -4 }, { -18979, 10, -4 }, { -14466, 10, -4 }, { -27028, 10, -4 }, { -18003, 10, -4 }, { -30563, 10, -4 }, { -26052, 10, -4 }, { -9285, 10, -4 }, { -15982, 10, -4 }, { 48, 10, -2 }, { 14166, 10, -4 }, { 15359, 10, -4 }, { 21855, 10, -4 }, { 2408, 10, -3 }, { 31326, 10, -4 }, { 10241, 10, -4 }, { 12905, 10, -4 }, { -9569, 10, -4 }, { -3315, 10, -4 }, { 32763, 10, -4 }, { 26467, 10, -4 }, { 13117, 10, -4 }, { 10539, 10, -4 }, { 43826, 10, -4 }, { 34531, 10, -4 }, { 37739, 10, -4 }, { -8161, 10, -4 }, { -30652, 10, -4 }, { -36829, 10, -4 }, { -29218, 10, -4 }, { -7766, 10, -4 }, { -15519, 10, -4 }, { -9012, 10, -4 }, { 9003, 10, -4 }, { 4297, 10, -4 }, { 9593, 10, -4 }, { 21346, 10, -4 }, { 2516, 10, -3 }, { 38249, 10, -4 } }, z { { 138, 10, -2 }, { 27094, 10, -4 }, { 1173, 10, -3 }, { -13703, 10, -4 }, { 5993, 10, -4 }, { -11135, 10, -4 }, { 3108, 10, -4 }, { 14213, 10, -4 }, { 8269, 10, -4 }, { -8398, 10, -4 }, { 3098, 10, -4 }, { -13247, 10, -4 }, { -16108, 10, -4 }, { 3938, 10, -4 }, { 7413, 10, -4 }, { -7325, 10, -4 }, { -374, 10, -4 }, { -15114, 10, -4 }, { -11638, 10, -4 }, { 3482, 10, -4 }, { -3408, 10, -4 }, { -1958, 10, -4 }, { 191, 10, -4 }, { -9303, 10, -4 }, { 11677, 10, -4 }, { -7054, 10, -4 }, { 4756, 10, -4 }, { 3105, 10, -4 }, { 18969, 10, -4 }, { -9729, 10, -4 }, { -14482, 10, -4 }, { 4508, 10, -4 }, { 906, 10, -3 }, { -8017, 10, -4 }, { -2393, 10, -3 }, { -14928, 10, -4 }, { -26821, 10, -4 }, { -10895, 10, -4 }, { 16156, 10, -4 }, { -10232, 10, -4 }, { -23884, 10, -4 }, { -18141, 10, -4 }, { 11509, 10, -4 }, { 1838, 10, -4 }, { 14308, 10, -4 }, { 2766, 10, -4 }, { -12696, 10, -4 }, { -18508, 10, -4 }, { 19459, 10, -4 }, { -14306, 10, -4 }, { 6993, 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 "039C68F100000001" }, { 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 { 56889, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4569, 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 { "10369192 42 15478424061958486872", "10498660 4 18340766043702081837", "10616163 171 18412266116694069217", "10670039 82 18341334469770551934", "10759866 29 18261111902400635232", "10871710 139 18121787393697528373", "11513181 2 18200886178621970094", "12633257 1 18119246164680480113", "12788726 201 18198341960175697429", "12978246 48 18268146461789019617", "13122387 1 18123750846492286245", "13583140 156 17315356925735326385", "14114211 80 17985008104495172347", "14117953 113 17832979456420200797", "14251757 17 17701006304098238468", "14840074 17 18267883816523778825", "15297060 5 18059868245929204960", "15664445 248 16399413604677256046", "15975801 100 17751096734087779700", "17921350 177 17391903765361757260", "17977149 70 18269855158993806700", "19315092 285 16445002393258846011", "20715895 44 17828465987390591693", "20764821 26 18343864398654901269", "21623110 236 18409736128033806649", "21864079 5 18411418431588419030", "22749437 52 18197766705315052737", "23559900 14 18055912100392884095", "2637199 183 18409459080888381236", "469060 322 17096080445334216493", "5312544 6 18261959642903374412", "53794403 172 18120381951940544949", "5895379 119 18198906907621019314", "6287921 2 17983866575270969877", "7288768 16 17098337803283942680" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52196, 10, -2 }, { 945, 10, -2 }, { 476, 10, -2 }, { 164, 10, -2 }, { 22, 10, -1 }, { 148, 10, -2 }, { -39, 10, -2 }, { 399, 10, -2 }, { 68, 10, -2 }, { -107, 10, -2 }, { 1, 10, 0 }, { -124, 10, -2 }, { -18, 10, -2 }, { -27, 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 { 1084924, 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 { 2973, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 40, 14, 117, 47, 77, 9, 28, 110, 86, 98, 52, 37, 8, 24, 82, 93, 84, 54, 101, 75, 116, 42, 72, 80, 99, 31, 81, 74, 39, 85, 111, 91, 41, 62, 6, 7, 76, 105, 20, 33, 112, 49, 79, 108, 19, 71, 102, 23, 103, 66, 114, 25, 22, 109, 44, 17, 64, 34, 73, 48, 61, 10, 115, 27, 96, 36, 65, 3, 67, 113, 50, 89, 51, 106, 4, 12, 29, 43, 46, 83, 60, 21, 68, 53, 38, 11, 57, 88, 95, 2, 63, 5, 69, 58, 87, 78, 13, 30, 15, 90, 107, 97, 56, 70, 94, 16, 59, 55, 26, 100, 18, 45, 104, 35, 32, 92 } } } } }, 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 1.45", "10 0.36", "11 0.27", "12 0.27", "13 0.27", "14 -0.01", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.06", "21 0.57", "22 0.14", "23 -0.14", "24 -0.15", "25 0.16", "26 -0.15", "27 0.16", "3 -0.65", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "48 0.15", "49 0.15", "5 -0.85", "50 0.15", "51 0.15", "6 -0.81", "7 -0.55", "8 -0.62", "9 0.36" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "6 14 15 16 17 18 19 rings", "6 5 6 9 10 11 12 rings", "6 8 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 3 } } }