PC-Compounds ::= { { id { id cid 16029538 }, 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 }, element { o, o, 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, 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, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 17, 19, 19, 19, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 15, 19, 15, 16, 18, 20, 12, 14, 16, 9, 17, 18, 20, 23, 20, 21, 11, 12, 15, 30, 13, 31, 32, 33, 34, 14, 35, 36, 37, 38, 17, 18, 22, 39, 40, 24, 25, 41, 42, 43, 44, 45, 46, 27, 47, 28, 48, 27, 28, 29, 49, 50, 51, 52, 53 }, order { single, single, double, double, double, double, single, single, 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 30, 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 }, conformers { { x { { -4862, 10, -4 }, { -8981, 10, -4 }, { -25254, 10, -4 }, { -23985, 10, -4 }, { 22021, 10, -4 }, { -30016, 10, -4 }, { -344, 10, -4 }, { -817, 10, -4 }, { 11135, 10, -4 }, { -25515, 10, -4 }, { -36923, 10, -4 }, { -27043, 10, -4 }, { -3966, 10, -3 }, { -41472, 10, -4 }, { -12302, 10, -4 }, { -23092, 10, -4 }, { -11587, 10, -4 }, { -12803, 10, -4 }, { 8054, 10, -4 }, { 11618, 10, -4 }, { 22544, 10, -4 }, { 15008, 10, -4 }, { -927, 10, -4 }, { 33029, 10, -4 }, { 2307, 10, -3 }, { 44585, 10, -4 }, { 44054, 10, -4 }, { 34093, 10, -4 }, { 56371, 10, -4 }, { -25704, 10, -4 }, { -46049, 10, -4 }, { -34752, 10, -4 }, { -1813, 10, -3 }, { -35503, 10, -4 }, { -48703, 10, -4 }, { -31487, 10, -4 }, { -50399, 10, -4 }, { -42855, 10, -4 }, { 13962, 10, -4 }, { 6931, 10, -4 }, { 913, 10, -3 }, { 16045, 10, -4 }, { 2494, 10, -3 }, { -1107, 10, -3 }, { 3933, 10, -4 }, { 4842, 10, -4 }, { 32806, 10, -4 }, { 15135, 10, -4 }, { 52117, 10, -4 }, { 34399, 10, -4 }, { 54662, 10, -4 }, { 58232, 10, -4 }, { 65468, 10, -4 } }, y { { 29372, 10, -4 }, { 22371, 10, -4 }, { -13737, 10, -4 }, { -3276, 10, -3 }, { -31643, 10, -4 }, { 51, 10, -4 }, { -9859, 10, -4 }, { -32663, 10, -4 }, { -14511, 10, -4 }, { 19239, 10, -4 }, { 26873, 10, -4 }, { 4064, 10, -4 }, { 21854, 10, -4 }, { 6723, 10, -4 }, { 23715, 10, -4 }, { -9654, 10, -4 }, { -15884, 10, -4 }, { -28057, 10, -4 }, { 34113, 10, -4 }, { -26456, 10, -4 }, { -6059, 10, -4 }, { 40068, 10, -4 }, { -44832, 10, -4 }, { -5475, 10, -4 }, { 1514, 10, -4 }, { 10267, 10, -4 }, { 2689, 10, -4 }, { 968, 10, -3 }, { 18999, 10, -4 }, { 21716, 10, -4 }, { 25641, 10, -4 }, { 37618, 10, -4 }, { -95, 10, -3 }, { 659, 10, -4 }, { 26683, 10, -4 }, { 24738, 10, -4 }, { 3805, 10, -4 }, { 3319, 10, -4 }, { 25765, 10, -4 }, { 41747, 10, -4 }, { 48318, 10, -4 }, { 32588, 10, -4 }, { 43791, 10, -4 }, { -48493, 10, -4 }, { -42801, 10, -4 }, { -52526, 10, -4 }, { -10883, 10, -4 }, { 1189, 10, -4 }, { 3151, 10, -4 }, { 15531, 10, -4 }, { 28992, 10, -4 }, { 19909, 10, -4 }, { 1486, 10, -3 } }, z { { -14819, 10, -4 }, { 6807, 10, -4 }, { 23111, 10, -4 }, { -5139, 10, -4 }, { -10608, 10, -4 }, { 4675, 10, -4 }, { 6644, 10, -4 }, { -8694, 10, -4 }, { 948, 10, -4 }, { -10451, 10, -4 }, { -3645, 10, -4 }, { -9135, 10, -4 }, { 10547, 10, -4 }, { 10805, 10, -4 }, { -4893, 10, -4 }, { 11775, 10, -4 }, { 4835, 10, -4 }, { -3597, 10, -4 }, { -10882, 10, -4 }, { -6439, 10, -4 }, { 3563, 10, -4 }, { -22939, 10, -4 }, { -16742, 10, -4 }, { -5612, 10, -4 }, { 15259, 10, -4 }, { 8611, 10, -4 }, { -3087, 10, -4 }, { 17785, 10, -4 }, { 11314, 10, -4 }, { -21148, 10, -4 }, { -9617, 10, -4 }, { -3344, 10, -4 }, { -12981, 10, -4 }, { -15232, 10, -4 }, { 14427, 10, -4 }, { 17243, 10, -4 }, { 5148, 10, -4 }, { 21118, 10, -4 }, { -6958, 10, -4 }, { -3102, 10, -4 }, { -27095, 10, -4 }, { -30868, 10, -4 }, { -20278, 10, -4 }, { -18511, 10, -4 }, { -26337, 10, -4 }, { -1151, 10, -3 }, { -15019, 10, -4 }, { 22678, 10, -4 }, { -10361, 10, -4 }, { 26938, 10, -4 }, { 719, 10, -3 }, { 2207, 10, -3 }, { 683, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F4976200000001" }, { 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 { 641141, 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 { 40601, 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 { "10165383 225 18201447973128662626", "10721379 63 13656020656497020472", "11014199 57 17547287165585675786", "11112241 14 17916848197262992345", "11513181 2 18125455334976926076", "12100795 323 18411694379284779656", "12403259 226 17617387186333488871", "12422481 6 18117588256266095577", "13140716 1 18118971531745070593", "13402501 40 18194125105618571702", "1361 2 18267008489209136805", "15297060 5 18270419217159929744", "15324884 4 18338817635835760075", "15403338 16 17023446574032961001", "17492 54 17973966731609610623", "21033648 29 18201714076739551312", "23536364 44 16975354807676819222", "23559900 14 17906730302210905935", "238 59 17544452186158095573", "469060 322 18194120948143750091", "6287921 2 18124328111888034405", "9925002 15 17693658529508678558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54754, 10, -2 }, { 807, 10, -2 }, { 55, 10, -1 }, { 178, 10, -2 }, { 579, 10, -2 }, { 203, 10, -2 }, { -2, 10, -2 }, { -531, 10, -2 }, { -353, 10, -2 }, { -109, 10, -2 }, { 4, 10, 0 }, { 19, 10, -2 }, { -54, 10, -2 }, { 57, 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 { 1159531, 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 { 3038, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 106, 125, 93, 44, 83, 28, 98, 41, 82, 124, 107, 36, 133, 112, 27, 97, 104, 114, 119, 38, 59, 24, 61, 141, 120, 117, 22, 129, 138, 108, 166, 3, 60, 86, 62, 56, 67, 79, 162, 94, 109, 16, 9, 25, 90, 99, 89, 72, 126, 115, 57, 123, 164, 103, 169, 42, 139, 32, 171, 35, 122, 40, 135, 33, 174, 63, 118, 84, 155, 149, 78, 150, 142, 170, 26, 143, 80, 158, 55, 92, 152, 65, 96, 64, 19, 127, 148, 75, 12, 50, 66, 154, 161, 85, 7, 30, 2, 105, 34, 54, 113, 91, 102, 165, 101, 14, 87, 31, 20, 52, 153, 157, 176, 140, 121, 116, 23, 51, 39, 69, 71, 167, 6, 144, 5, 172, 49, 145, 47, 18, 77, 13, 81, 110, 175, 4, 58, 73, 10, 8, 134, 17, 100, 147, 68, 21, 160, 156, 130, 70, 136, 163, 43, 132, 95, 11, 128, 173, 146, 151, 137, 168, 111, 74, 88, 159, 76, 29, 37, 15, 53, 48, 46, 131 } } } } }, 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 -0.43", "10 0.06", "12 0.3", "14 0.3", "15 0.66", "16 0.63", "17 0.45", "18 0.63", "19 0.28", "2 -0.57", "20 0.69", "21 0.12", "23 0.3", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.57", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.66", "7 -0.51", "8 -0.42", "9 -0.11" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "6 21 24 25 26 27 28 rings", "6 6 10 11 12 13 14 rings", "6 7 8 9 17 18 20 rings" } } }, count { heavy-atom 29, 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 1 } } }