PC-Compounds ::= { { id { id cid 10153134 }, 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, 69, 70, 71 }, element { f, f, f, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 41, 41, 43 }, aid2 { 42, 42, 42, 17, 13, 14, 15, 10, 16, 17, 17, 18, 55, 29, 31, 30, 32, 11, 12, 44, 13, 45, 46, 14, 47, 48, 49, 50, 51, 52, 19, 53, 54, 18, 20, 21, 22, 23, 24, 56, 25, 57, 26, 58, 27, 59, 25, 60, 61, 28, 62, 28, 63, 29, 30, 33, 32, 34, 35, 37, 38, 39, 64, 36, 65, 39, 42, 40, 66, 41, 67, 68, 43, 69, 43, 70, 71 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -94288, 10, -4 }, { -102862, 10, -4 }, { -98357, 10, -4 }, { 5567, 10, -3 }, { 30096, 10, -4 }, { 6498, 10, -3 }, { 76056, 10, -4 }, { -4172, 10, -3 }, { -46357, 10, -4 }, { 55176, 10, -4 }, { 4152, 10, -3 }, { 54065, 10, -4 }, { 30856, 10, -4 }, { 42982, 10, -4 }, { 19517, 10, -4 }, { 76642, 10, -4 }, { 64351, 10, -4 }, { 83399, 10, -4 }, { 6018, 10, -4 }, { 81601, 10, -4 }, { 95336, 10, -4 }, { 2258, 10, -4 }, { -2479, 10, -4 }, { 93716, 10, -4 }, { 100508, 10, -4 }, { -10252, 10, -4 }, { -14989, 10, -4 }, { -18874, 10, -4 }, { -31849, 10, -4 }, { -3411, 10, -3 }, { -54038, 10, -4 }, { -56386, 10, -4 }, { -23838, 10, -4 }, { -64666, 10, -4 }, { -69277, 10, -4 }, { -79843, 10, -4 }, { -21245, 10, -4 }, { -16461, 10, -4 }, { -77528, 10, -4 }, { -11309, 10, -4 }, { -6527, 10, -4 }, { -93537, 10, -4 }, { -3951, 10, -4 }, { 58289, 10, -4 }, { 4216, 10, -3 }, { 38311, 10, -4 }, { 51984, 10, -4 }, { 6362, 10, -3 }, { 3313, 10, -3 }, { 21445, 10, -4 }, { 42226, 10, -4 }, { 45758, 10, -4 }, { 18891, 10, -4 }, { 21796, 10, -4 }, { 7873, 10, -3 }, { 7654, 10, -3 }, { 100538, 10, -4 }, { 8761, 10, -4 }, { 426, 10, -4 }, { 97991, 10, -4 }, { 109905, 10, -4 }, { -13145, 10, -4 }, { -21596, 10, -4 }, { -62989, 10, -4 }, { -71135, 10, -4 }, { -26888, 10, -4 }, { -1834, 10, -3 }, { -85546, 10, -4 }, { -9299, 10, -4 }, { -793, 10, -4 }, { 3787, 10, -4 } }, y { { -14802, 10, -4 }, { 3714, 10, -4 }, { -12413, 10, -4 }, { 2757, 10, -4 }, { 22973, 10, -4 }, { 971, 10, -4 }, { -8393, 10, -4 }, { 1481, 10, -3 }, { -12508, 10, -4 }, { 8002, 10, -4 }, { 1177, 10, -4 }, { 22588, 10, -4 }, { 9172, 10, -4 }, { 29877, 10, -4 }, { 30335, 10, -4 }, { -4994, 10, -4 }, { -1011, 10, -4 }, { -1073, 10, -3 }, { 23982, 10, -4 }, { -5732, 10, -4 }, { -17433, 10, -4 }, { 19815, 10, -4 }, { 2239, 10, -3 }, { -12493, 10, -4 }, { -18279, 10, -4 }, { 13935, 10, -4 }, { 16509, 10, -4 }, { 1228, 10, -3 }, { 6175, 10, -4 }, { -7279, 10, -4 }, { 978, 10, -3 }, { -4054, 10, -4 }, { -16933, 10, -4 }, { 18244, 10, -4 }, { -8911, 10, -4 }, { -357, 10, -4 }, { -20324, 10, -4 }, { -22885, 10, -4 }, { 13279, 10, -4 }, { -29634, 10, -4 }, { -32196, 10, -4 }, { -5834, 10, -4 }, { -35572, 10, -4 }, { 7944, 10, -4 }, { -8937, 10, -4 }, { -25, 10, -4 }, { 2332, 10, -3 }, { 27724, 10, -4 }, { 9055, 10, -4 }, { 373, 10, -3 }, { 40061, 10, -4 }, { 30744, 10, -4 }, { 40577, 10, -4 }, { 31145, 10, -4 }, { -11497, 10, -4 }, { -1358, 10, -4 }, { -21869, 10, -4 }, { 21134, 10, -4 }, { 25649, 10, -4 }, { -13317, 10, -4 }, { -23468, 10, -4 }, { 10722, 10, -4 }, { 15298, 10, -4 }, { 28963, 10, -4 }, { -19612, 10, -4 }, { -15789, 10, -4 }, { -20365, 10, -4 }, { 20209, 10, -4 }, { -32258, 10, -4 }, { -36814, 10, -4 }, { -42817, 10, -4 } }, z { { -18688, 10, -4 }, { -11335, 10, -4 }, { 2539, 10, -4 }, { -279, 10, -2 }, { 3493, 10, -4 }, { -6092, 10, -4 }, { -23507, 10, -4 }, { -219, 10, -4 }, { 1841, 10, -4 }, { 18, 10, -2 }, { 972, 10, -4 }, { -263, 10, -3 }, { 8479, 10, -4 }, { 4986, 10, -4 }, { 10411, 10, -4 }, { -112, 10, -3 }, { -20151, 10, -4 }, { -11876, 10, -4 }, { 839, 10, -3 }, { 11729, 10, -4 }, { -10373, 10, -4 }, { -4303, 10, -4 }, { 19248, 10, -4 }, { 13511, 10, -4 }, { 2581, 10, -4 }, { -6175, 10, -4 }, { 17375, 10, -4 }, { 4663, 10, -4 }, { 2721, 10, -4 }, { 3738, 10, -4 }, { -2155, 10, -4 }, { -1111, 10, -4 }, { 6882, 10, -4 }, { -5228, 10, -4 }, { -3178, 10, -4 }, { -6249, 10, -4 }, { 20174, 10, -4 }, { -3369, 10, -4 }, { -7276, 10, -4 }, { 23204, 10, -4 }, { -338, 10, -4 }, { -8409, 10, -4 }, { 12948, 10, -4 }, { 12307, 10, -4 }, { 5178, 10, -4 }, { -9447, 10, -4 }, { -13373, 10, -4 }, { -995, 10, -4 }, { 19226, 10, -4 }, { 717, 10, -3 }, { 984, 10, -4 }, { 15575, 10, -4 }, { 6503, 10, -4 }, { 21126, 10, -4 }, { -32766, 10, -4 }, { 20245, 10, -4 }, { -18777, 10, -4 }, { -12905, 10, -4 }, { 29194, 10, -4 }, { 23472, 10, -4 }, { 4291, 10, -4 }, { -16154, 10, -4 }, { 25927, 10, -4 }, { -6064, 10, -4 }, { -2379, 10, -4 }, { 28289, 10, -4 }, { -1378, 10, -3 }, { -9653, 10, -4 }, { 33549, 10, -4 }, { -8323, 10, -4 }, { 15308, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009AECAE00000001" }, { 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 { 1325959, 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 { 61043, 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 { "10369192 42 12757150181877748832", "10483366 6 18334857203879556098", "11017883 126 17385729067828986418", "11146851 88 18412826876688611574", "12202916 173 18202285792858613862", "13150687 139 18410289246975944615", "13811026 1 18273496783926860142", "14040221 8 17531242807875771172", "14117953 113 18334575737687925836", "15230672 131 18187079551135522450", "15289351 153 18272646832323858497", "15320295 40 17846498115060516104", "15347590 135 12679466361244890380", "15351339 4 18335701573170727522", "15530120 55 16880782901005906710", "1577012 14 11891336482553859800", "15890870 6 18334294254195984690", "1754911 235 14201400486482507453", "18603816 31 18130779088241663518", "19315958 150 18267865167169748280", "19841028 212 18343299301814054656", "20105231 36 18260834839199473939", "2026 5 18130788915068989790", "20505436 4 11314313867145702984", "21133410 230 17532962552174514763", "21895431 317 18202561752870710319", "23569917 315 18264773328537014835", "23576562 1 16806459183174370333", "24893992 56 18335702775824996555", "249057 3 18260550026569060424", "3383291 50 18131917057133675614", "439807 62 18333732421329036516", "45266715 3 18340775853313350358", "4874694 18 18339920545737754872", "5265222 85 18188777270066387285", "6081469 158 18260266347952198596", "6695519 79 16833486458870113288", "9937071 3 17704072888977404717", "9962374 69 17489577996426891932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 83232, 10, -2 }, { 3404, 10, -2 }, { 35, 10, -1 }, { 177, 10, -2 }, { 587, 10, -2 }, { 63, 10, -2 }, { 2, 10, -1 }, { 1297, 10, -2 }, { 157, 10, -1 }, { 76, 10, -2 }, { -156, 10, -2 }, { 18, 10, -1 }, { 47, 10, -2 }, { 83, 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 { 1870795, 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 { 4412, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 9, 36, 14, 5, 41, 55, 20, 18, 39, 8, 30, 50, 31, 47, 23, 33, 12, 52, 19, 43, 49, 15, 54, 48, 51, 11, 45, 24, 34, 40, 26, 38, 25, 2, 17, 22, 42, 29, 21, 44, 3, 13, 28, 10, 53, 46, 37, 27, 32, 4, 7, 35, 6 } } } } }, 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 { "56", "1 -0.34", "10 0.3", "13 0.27", "14 0.27", "15 0.41", "16 0.12", "17 0.69", "18 0.12", "19 -0.14", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "29 0.31", "3 -0.34", "30 0.31", "31 0.31", "32 0.31", "34 -0.15", "35 -0.15", "36 -0.14", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "42 1.16", "43 -0.15", "5 -0.81", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.48", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.55", "70 0.15", "71 0.15", "8 -0.62", "9 -0.62" } }, { 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 { 72, 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 4 acceptor", "1 5 cation", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "5 6 7 16 17 18 rings", "6 16 18 20 21 24 25 rings", "6 19 22 23 26 27 28 rings", "6 31 32 34 35 36 39 rings", "6 33 37 38 40 41 43 rings", "6 5 10 11 12 13 14 rings", "6 8 9 29 30 31 32 rings" } } }, count { heavy-atom 43, 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 2 } } }