PC-Compounds ::= { { id { id cid 70779147 }, 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 }, element { cl, o, o, n, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 23, 12, 13, 7, 10, 13, 8, 12, 15, 20, 46, 47, 8, 9, 24, 25, 26, 11, 27, 28, 12, 29, 30, 14, 31, 32, 16, 17, 33, 34, 18, 19, 20, 35, 36, 37, 38, 39, 21, 40, 22, 41, 42, 43, 23, 44, 23, 45 }, order { 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, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 24, 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 }, conformers { { x { { 66545, 10, -4 }, { 326, 10, -3 }, { -39892, 10, -4 }, { -21315, 10, -4 }, { 7144, 10, -4 }, { -67556, 10, -4 }, { -11888, 10, -4 }, { 737, 10, -4 }, { -8825, 10, -4 }, { -15872, 10, -4 }, { -89, 10, -4 }, { -867, 10, -4 }, { -35051, 10, -4 }, { 2685, 10, -4 }, { 21518, 10, -4 }, { -44196, 10, -4 }, { 11114, 10, -4 }, { 27758, 10, -4 }, { 29203, 10, -4 }, { -5858, 10, -3 }, { 4168, 10, -3 }, { 43125, 10, -4 }, { 49364, 10, -4 }, { -1669, 10, -3 }, { 7497, 10, -4 }, { -1957, 10, -4 }, { -3977, 10, -4 }, { -18227, 10, -4 }, { -2084, 10, -3 }, { -18438, 10, -4 }, { 9575, 10, -4 }, { -5013, 10, -4 }, { 7894, 10, -4 }, { -6772, 10, -4 }, { -42393, 10, -4 }, { -4206, 10, -3 }, { 20794, 10, -4 }, { 12968, 10, -4 }, { 6029, 10, -4 }, { 22209, 10, -4 }, { 24781, 10, -4 }, { -6093, 10, -3 }, { -60404, 10, -4 }, { 46411, 10, -4 }, { 48992, 10, -4 }, { -66261, 10, -4 }, { -77213, 10, -4 } }, y { { -8056, 10, -4 }, { -25055, 10, -4 }, { 10559, 10, -4 }, { -2619, 10, -4 }, { -7485, 10, -4 }, { -16903, 10, -4 }, { 7627, 10, -4 }, { 1154, 10, -4 }, { 17486, 10, -4 }, { -15212, 10, -4 }, { 28965, 10, -4 }, { -16061, 10, -4 }, { 5, 10, -4 }, { 38938, 10, -4 }, { -7621, 10, -4 }, { -11005, 10, -4 }, { 50619, 10, -4 }, { -11175, 10, -4 }, { -4197, 10, -4 }, { -6437, 10, -4 }, { -1131, 10, -3 }, { -4331, 10, -4 }, { -7887, 10, -4 }, { 13226, 10, -4 }, { 8812, 10, -4 }, { -5303, 10, -4 }, { 12407, 10, -4 }, { 2156, 10, -3 }, { -17629, 10, -4 }, { -22978, 10, -4 }, { 25319, 10, -4 }, { 34085, 10, -4 }, { 3392, 10, -3 }, { 4278, 10, -3 }, { -20036, 10, -4 }, { -1313, 10, -3 }, { 4717, 10, -3 }, { 57629, 10, -4 }, { 56051, 10, -4 }, { -13391, 10, -4 }, { -1738, 10, -4 }, { -4159, 10, -4 }, { 2645, 10, -4 }, { -13988, 10, -4 }, { -1723, 10, -4 }, { -25327, 10, -4 }, { -13981, 10, -4 } }, z { { -587, 10, -4 }, { -1207, 10, -3 }, { 7617, 10, -4 }, { 2784, 10, -4 }, { 296, 10, -3 }, { -4606, 10, -4 }, { 7237, 10, -4 }, { 1287, 10, -3 }, { -4082, 10, -4 }, { -2186, 10, -4 }, { 85, 10, -3 }, { -47, 10, -2 }, { 3459, 10, -4 }, { -10395, 10, -4 }, { 2101, 10, -4 }, { -1347, 10, -4 }, { -5527, 10, -4 }, { -9858, 10, -4 }, { 13227, 10, -4 }, { 109, 10, -4 }, { -1069, 10, -3 }, { 12396, 10, -4 }, { 438, 10, -4 }, { 1537, 10, -3 }, { 16709, 10, -4 }, { 21337, 10, -4 }, { -12509, 10, -4 }, { -802, 10, -3 }, { -11636, 10, -4 }, { 5112, 10, -4 }, { 4456, 10, -4 }, { 9205, 10, -4 }, { -18633, 10, -4 }, { -14394, 10, -4 }, { 4587, 10, -4 }, { -11878, 10, -4 }, { -1754, 10, -4 }, { -13725, 10, -4 }, { 2503, 10, -4 }, { -18915, 10, -4 }, { 22834, 10, -4 }, { 10571, 10, -4 }, { -5748, 10, -4 }, { -20103, 10, -4 }, { 21168, 10, -4 }, { 983, 10, -4 }, { -3167, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0438010B00000001" }, { 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 { 587675, 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 { 35521, 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 { "10498660 4 18264207998453884076", "11595378 159 18115571666346947448", "12166972 35 18343302604337748841", "12236239 1 17894349947939095642", "12403259 226 18127129676316460810", "12788726 201 18041275448806294856", "13540713 4 17606687096191972043", "13862211 1 18412543206477840499", "14347332 77 18192149287941009770", "14955137 171 18271246118380212531", "15439362 3 18118684567832479581", "15961568 22 18336827589664535732", "167882 2 18119814861406203629", "1813 80 18411420609331906345", "18222031 100 18410571795103388675", "18785283 64 18191310588154336405", "200 152 16225766302824742218", "20238998 120 18412823569032024553", "21033648 29 17774708797728186363", "21267235 1 18272655666612598323", "21285901 2 18130233653455213814", "21709351 56 18410845587069259863", "23352939 185 18341901805007356456", "23366157 5 17826792834844133085", "23402539 116 18411134697437681662", "23557571 272 18340770338949024136", "23559900 14 18268704086510267955", "25019877 29 17346880061389975438", "4340502 62 13902191495127457382", "469060 322 18338527321847964472", "6913067 236 18200013054794205102", "7164475 11 18044372721654026642", "7495541 125 18041284374086140507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44852, 10, -2 }, { 1211, 10, -2 }, { 39, 10, -1 }, { 112, 10, -2 }, { 394, 10, -2 }, { 846, 10, -2 }, { -9, 10, -2 }, { -915, 10, -2 }, { 11, 10, -2 }, { -17, 10, -2 }, { 166, 10, -2 }, { -71, 10, -2 }, { -8, 10, -2 }, { -29, 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 { 911041, 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 { 2611, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 40, 123, 32, 64, 162, 145, 126, 109, 71, 43, 155, 163, 174, 6, 120, 45, 159, 149, 31, 17, 108, 52, 83, 96, 160, 36, 92, 19, 167, 138, 169, 49, 107, 117, 153, 101, 130, 148, 135, 21, 115, 121, 168, 114, 3, 65, 113, 166, 127, 20, 72, 59, 51, 118, 18, 63, 100, 133, 68, 139, 98, 33, 88, 112, 172, 13, 94, 80, 170, 122, 161, 91, 11, 124, 26, 61, 27, 89, 9, 171, 90, 119, 29, 131, 2, 56, 106, 175, 105, 147, 152, 75, 140, 42, 165, 97, 85, 77, 132, 137, 156, 176, 5, 111, 142, 48, 50, 70, 164, 54, 151, 4, 24, 141, 57, 58, 103, 37, 74, 44, 134, 8, 22, 76, 99, 28, 30, 78, 158, 157, 84, 95, 23, 62, 55, 81, 128, 34, 15, 7, 46, 73, 41, 47, 102, 154, 53, 60, 66, 173, 150, 143, 67, 93, 110, 16, 87, 86, 116, 146, 69, 82, 38, 104, 12, 25, 39, 35, 79, 125, 10, 144, 14, 136, 129 } } } } }, 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 { "25", "1 -0.18", "10 0.36", "12 0.57", "13 0.57", "15 0.12", "16 0.06", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.27", "21 -0.15", "22 -0.15", "23 0.18", "3 -0.57", "4 -0.66", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.36", "47 0.36", "5 -0.48", "6 -0.99", "7 0.3", "8 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 { 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 { "7", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 6 cation", "1 6 donor", "6 15 18 19 21 22 23 rings", "6 4 5 7 8 10 12 rings" } } }, count { heavy-atom 23, 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 2 } } }