PC-Compounds ::= { { id { id cid 69341414 }, 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 }, element { 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 17, 21, 13, 20, 8, 13, 34, 13, 14, 41, 20, 22, 23, 28, 55, 56, 9, 10, 29, 11, 30, 31, 12, 32, 33, 35, 36, 37, 38, 39, 40, 16, 18, 16, 17, 20, 42, 19, 19, 43, 44, 24, 25, 45, 46, 47, 48, 49, 50, 26, 51, 27, 52, 28, 53, 28, 54 }, order { single, 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, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 28615, 10, -4 }, { -33384, 10, -4 }, { 23151, 10, -4 }, { -48022, 10, -4 }, { -25876, 10, -4 }, { 19646, 10, -4 }, { 58489, 10, -4 }, { -59903, 10, -4 }, { -65884, 10, -4 }, { -70306, 10, -4 }, { -55989, 10, -4 }, { -64954, 10, -4 }, { -35402, 10, -4 }, { -12026, 10, -4 }, { 9702, 10, -4 }, { -3957, 10, -4 }, { 15292, 10, -4 }, { -6435, 10, -4 }, { 7223, 10, -4 }, { 1795, 10, -3 }, { 36025, 10, -4 }, { 27856, 10, -4 }, { 13283, 10, -4 }, { 34345, 10, -4 }, { 45168, 10, -4 }, { 41809, 10, -4 }, { 52633, 10, -4 }, { 50953, 10, -4 }, { -57207, 10, -4 }, { -74706, 10, -4 }, { -6927, 10, -3 }, { -79114, 10, -4 }, { -7369, 10, -3 }, { -48915, 10, -4 }, { -47531, 10, -4 }, { -60928, 10, -4 }, { -52115, 10, -4 }, { -56871, 10, -4 }, { -61197, 10, -4 }, { -72942, 10, -4 }, { -29222, 10, -4 }, { -8306, 10, -4 }, { -12023, 10, -4 }, { 11402, 10, -4 }, { 21608, 10, -4 }, { 32234, 10, -4 }, { 35888, 10, -4 }, { 21123, 10, -4 }, { 7193, 10, -4 }, { 6899, 10, -4 }, { 27419, 10, -4 }, { 46511, 10, -4 }, { 40435, 10, -4 }, { 59724, 10, -4 }, { 5729, 10, -3 }, { 65135, 10, -4 } }, y { { -5169, 10, -4 }, { 14401, 10, -4 }, { -22301, 10, -4 }, { 1878, 10, -4 }, { -4087, 10, -4 }, { -37117, 10, -4 }, { 3999, 10, -3 }, { 9492, 10, -4 }, { 15701, 10, -4 }, { 641, 10, -4 }, { 24582, 10, -4 }, { -5823, 10, -4 }, { 4969, 10, -4 }, { -4409, 10, -4 }, { -14573, 10, -4 }, { -1426, 10, -3 }, { -5034, 10, -4 }, { 5129, 10, -4 }, { 4816, 10, -4 }, { -24942, 10, -4 }, { 6019, 10, -4 }, { -47906, 10, -4 }, { -39764, 10, -4 }, { 11975, 10, -4 }, { 11341, 10, -4 }, { 23253, 10, -4 }, { 22619, 10, -4 }, { 28577, 10, -4 }, { 17648, 10, -4 }, { 21655, 10, -4 }, { 7798, 10, -4 }, { 6667, 10, -4 }, { -73, 10, -2 }, { -6078, 10, -4 }, { 18829, 10, -4 }, { 29368, 10, -4 }, { 32465, 10, -4 }, { -12878, 10, -4 }, { 1743, 10, -4 }, { -11374, 10, -4 }, { -11357, 10, -4 }, { -21707, 10, -4 }, { 13035, 10, -4 }, { 12254, 10, -4 }, { -56783, 10, -4 }, { -45131, 10, -4 }, { -50067, 10, -4 }, { -41879, 10, -4 }, { -31544, 10, -4 }, { -48589, 10, -4 }, { 7948, 10, -4 }, { 6743, 10, -4 }, { 27786, 10, -4 }, { 26674, 10, -4 }, { 44301, 10, -4 }, { 43841, 10, -4 } }, z { { 8441, 10, -4 }, { 9466, 10, -4 }, { -19893, 10, -4 }, { -3311, 10, -4 }, { -2898, 10, -4 }, { -2156, 10, -4 }, { -5208, 10, -4 }, { -18, 10, -3 }, { -12902, 10, -4 }, { 6852, 10, -4 }, { -20344, 10, -4 }, { 19569, 10, -4 }, { 1854, 10, -4 }, { -5, 10, -3 }, { -2934, 10, -4 }, { -5743, 10, -4 }, { 5571, 10, -4 }, { 8455, 10, -4 }, { 11266, 10, -4 }, { -8981, 10, -4 }, { 5055, 10, -4 }, { -7468, 10, -4 }, { 10731, 10, -4 }, { -7447, 10, -4 }, { 14145, 10, -4 }, { -10857, 10, -4 }, { 10733, 10, -4 }, { -1767, 10, -4 }, { 6641, 10, -4 }, { -10259, 10, -4 }, { -19719, 10, -4 }, { 9376, 10, -4 }, { 79, 10, -4 }, { -9557, 10, -4 }, { -24231, 10, -4 }, { -28861, 10, -4 }, { -13812, 10, -4 }, { 17418, 10, -4 }, { 2653, 10, -3 }, { 24593, 10, -4 }, { -9171, 10, -4 }, { -12377, 10, -4 }, { 13258, 10, -4 }, { 18002, 10, -4 }, { -8801, 10, -4 }, { -1709, 10, -3 }, { -368, 10, -4 }, { 18068, 10, -4 }, { 14479, 10, -4 }, { 9669, 10, -4 }, { -14784, 10, -4 }, { 23897, 10, -4 }, { -20641, 10, -4 }, { 17906, 10, -4 }, { -14278, 10, -4 }, { 137, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042210E600000001" }, { 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 { 923466, 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 { 55873, 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 { "10 15 17968377952565742193", "10369192 42 18262237840719909373", "10411042 1 17764872399224353014", "10554248 39 18057592171899288229", "10673678 19 18336550511673948637", "10721379 63 18129676183843262038", "10835480 77 18335132048065616789", "11796584 16 12319741353983432949", "12293681 160 17846225517944789344", "12730499 353 18341058466482176723", "12788726 201 17615961549750387202", "13150687 139 17846788433907581452", "13540713 5 17559404543705807913", "13955234 65 18339365162751740170", "14294032 229 18125162890131838918", "14461889 52 18261117413308134171", "15183329 4 13326589444842759409", "15439362 3 18411138065794257260", "17844677 252 18265619784706394789", "17980427 23 17532372169515353918", "19319366 153 18273209798486464542", "20554085 129 17774139302360546746", "21049683 271 18192724349987159822", "22149856 69 18265359295140223497", "23081809 10 17632007543541664249", "23522609 53 17560257842634829689", "23559900 14 18191025599794508107", "249999 5 18411419479903590546", "2838139 119 18261381308308793468", "32027 91 18046344129113637931", "3411729 13 18410853252557605186", "3472631 163 18268713994852789164", "34797466 226 18261671481522205941", "4058900 60 18410302423465766176", "4073 2 18409172130403855627", "4340502 62 18333734615377174387", "5104073 3 18127699232256456523", "5109719 28 18336558217351472185", "5219985 13 18337950224768024980", "77188 2 17834675998825562134" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53869, 10, -2 }, { 1659, 10, -2 }, { 479, 10, -2 }, { 154, 10, -2 }, { 2648, 10, -2 }, { 462, 10, -2 }, { -12, 10, -2 }, { -1596, 10, -2 }, { 48, 10, -2 }, { -915, 10, -2 }, { -156, 10, -2 }, { 98, 10, -2 }, { -12, 10, -2 }, { 223, 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 { 112132, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3071, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 110, 94, 56, 99, 191, 170, 83, 146, 42, 155, 133, 171, 180, 85, 152, 176, 128, 25, 78, 144, 130, 41, 75, 188, 189, 114, 65, 82, 96, 89, 51, 149, 174, 135, 72, 108, 119, 64, 77, 100, 109, 7, 16, 81, 58, 154, 27, 182, 166, 150, 184, 187, 70, 48, 163, 148, 46, 181, 38, 98, 159, 124, 141, 116, 34, 186, 106, 196, 140, 32, 195, 118, 120, 169, 192, 57, 142, 151, 21, 113, 8, 164, 145, 54, 147, 112, 193, 17, 132, 125, 161, 97, 111, 138, 31, 122, 93, 19, 103, 53, 157, 86, 22, 139, 137, 69, 156, 84, 102, 71, 37, 172, 123, 73, 52, 67, 63, 127, 80, 90, 121, 160, 158, 50, 20, 143, 179, 129, 35, 61, 12, 6, 91, 39, 175, 101, 162, 168, 59, 173, 177, 60, 44, 92, 15, 24, 165, 87, 28, 10, 88, 136, 23, 153, 55, 66, 178, 104, 167, 107, 43, 36, 190, 76, 5, 13, 68, 79, 45, 185, 134, 62, 47, 29, 49, 4, 183, 117, 26, 95, 33, 2, 126, 105, 131, 9, 115, 11, 74, 194, 30, 3, 40, 14, 18 } } } } }, 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 { "35", "1 -0.17", "13 0.69", "14 0.12", "15 0.09", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.54", "21 0.08", "22 0.3", "23 0.3", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.1", "3 -0.57", "34 0.37", "4 -0.73", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "5 -0.55", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.4", "6 -0.66", "7 -0.9", "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 { 1, 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 { "11", "1 1 acceptor", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 cation", "1 7 donor", "6 14 15 16 17 18 19 rings", "6 21 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 } } }