PC-Compounds ::= { { id { id cid 10210377 }, 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 }, element { f, f, f, f, f, f, o, o, o, 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, 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, h }, charge { { aid 8, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 21, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 37, 38, 38, 39 }, aid2 { 40, 40, 40, 41, 41, 41, 15, 50, 10, 23, 13, 14, 17, 17, 22, 20, 23, 28, 15, 42, 43, 16, 44, 45, 16, 46, 47, 48, 18, 19, 49, 20, 24, 22, 23, 25, 26, 27, 51, 29, 32, 30, 31, 52, 53, 54, 55, 56, 57, 58, 59, 60, 36, 37, 33, 61, 34, 62, 38, 63, 35, 41, 35, 40, 64, 39, 65, 66, 67, 68, 39, 69, 70 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 8, top 13, bottom 14, below 17, parity any, type tetrahedral }, tetrahedral { center 15, above 7, top 13, bottom 16, below 46, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -48498, 10, -4 }, { -27158, 10, -4 }, { -34461, 10, -4 }, { -54244, 10, -4 }, { -54517, 10, -4 }, { -68419, 10, -4 }, { 73832, 10, -4 }, { 59232, 10, -4 }, { 51, 10, -2 }, { 56982, 10, -4 }, { 39542, 10, -4 }, { 2327, 10, -4 }, { 60621, 10, -4 }, { 66639, 10, -4 }, { 74622, 10, -4 }, { 79523, 10, -4 }, { 42447, 10, -4 }, { 32903, 10, -4 }, { 19515, 10, -4 }, { 16129, 10, -4 }, { -17025, 10, -4 }, { 26423, 10, -4 }, { -2249, 10, -4 }, { 9342, 10, -4 }, { -27217, 10, -4 }, { -19447, 10, -4 }, { -1869, 10, -3 }, { -6102, 10, -4 }, { 408, 10, -3 }, { -36394, 10, -4 }, { -27308, 10, -4 }, { 4823, 10, -4 }, { -45661, 10, -4 }, { -36575, 10, -4 }, { -45751, 10, -4 }, { -5704, 10, -4 }, { 8675, 10, -4 }, { -4959, 10, -4 }, { -10222, 10, -4 }, { -36675, 10, -4 }, { -55482, 10, -4 }, { 5313, 10, -3 }, { 60306, 10, -4 }, { 67422, 10, -4 }, { 62864, 10, -4 }, { 81355, 10, -4 }, { 86603, 10, -4 }, { 84199, 10, -4 }, { 35771, 10, -4 }, { 70382, 10, -4 }, { 24469, 10, -4 }, { -16998, 10, -4 }, { -299, 10, -2 }, { -13223, 10, -4 }, { -27789, 10, -4 }, { -19491, 10, -4 }, { -10277, 10, -4 }, { -13043, 10, -4 }, { 209, 10, -4 }, { -11498, 10, -4 }, { -36622, 10, -4 }, { -20051, 10, -4 }, { 8913, 10, -4 }, { -52973, 10, -4 }, { -9891, 10, -4 }, { 19391, 10, -4 }, { 6585, 10, -4 }, { 3528, 10, -4 }, { -8454, 10, -4 }, { -17835, 10, -4 } }, y { { -23025, 10, -4 }, { -21089, 10, -4 }, { -31767, 10, -4 }, { 19454, 10, -4 }, { -1953, 10, -4 }, { 6911, 10, -4 }, { -3824, 10, -4 }, { -4267, 10, -4 }, { 20367, 10, -4 }, { -127, 10, -4 }, { 16433, 10, -4 }, { 15213, 10, -4 }, { -11195, 10, -4 }, { 10916, 10, -4 }, { -8034, 10, -4 }, { 3594, 10, -4 }, { 3733, 10, -4 }, { -587, 10, -3 }, { -2203, 10, -4 }, { 1077, 10, -3 }, { 24739, 10, -4 }, { 19628, 10, -4 }, { 19925, 10, -4 }, { -12083, 10, -4 }, { 13729, 10, -4 }, { 28405, 10, -4 }, { 3798, 10, -3 }, { 1455, 10, -3 }, { -20291, 10, -4 }, { 15527, 10, -4 }, { 1923, 10, -4 }, { -13301, 10, -4 }, { 5518, 10, -4 }, { -8085, 10, -4 }, { -6288, 10, -4 }, { -29717, 10, -4 }, { -19269, 10, -4 }, { -22727, 10, -4 }, { -30936, 10, -4 }, { -20709, 10, -4 }, { 7445, 10, -4 }, { -11252, 10, -4 }, { -20588, 10, -4 }, { 17669, 10, -4 }, { 16195, 10, -4 }, { -16642, 10, -4 }, { 10083, 10, -4 }, { -91, 10, -4 }, { -15954, 10, -4 }, { -11307, 10, -4 }, { 29929, 10, -4 }, { 20253, 10, -4 }, { 31219, 10, -4 }, { 36934, 10, -4 }, { 432, 10, -2 }, { 37373, 10, -4 }, { 44711, 10, -4 }, { 6179, 10, -4 }, { 13296, 10, -4 }, { 23715, 10, -4 }, { 24626, 10, -4 }, { 363, 10, -4 }, { -7123, 10, -4 }, { -14092, 10, -4 }, { -36213, 10, -4 }, { -21369, 10, -4 }, { -933, 10, -3 }, { -26486, 10, -4 }, { -23699, 10, -4 }, { -38278, 10, -4 } }, z { { 26664, 10, -4 }, { 30022, 10, -4 }, { 12542, 10, -4 }, { -22942, 10, -4 }, { -26417, 10, -4 }, { -12238, 10, -4 }, { 22356, 10, -4 }, { -19198, 10, -4 }, { 19507, 10, -4 }, { -6296, 10, -4 }, { -19, 10, -2 }, { -2934, 10, -4 }, { 353, 10, -3 }, { -2938, 10, -4 }, { 8768, 10, -4 }, { 34, 10, -3 }, { -5513, 10, -4 }, { -8458, 10, -4 }, { -7646, 10, -4 }, { -3963, 10, -4 }, { 10997, 10, -4 }, { -1218, 10, -4 }, { 9539, 10, -4 }, { -10677, 10, -4 }, { 778, 10, -3 }, { 2592, 10, -3 }, { 3161, 10, -4 }, { -14945, 10, -4 }, { -702, 10, -4 }, { -257, 10, -3 }, { 15207, 10, -4 }, { -23817, 10, -4 }, { -5493, 10, -4 }, { 12286, 10, -4 }, { 1936, 10, -4 }, { -3869, 10, -4 }, { 1349, 10, -3 }, { -26982, 10, -4 }, { -17009, 10, -4 }, { 20231, 10, -4 }, { -16553, 10, -4 }, { 11522, 10, -4 }, { -2091, 10, -4 }, { -1151, 10, -3 }, { 5891, 10, -4 }, { 8287, 10, -4 }, { 5576, 10, -4 }, { -886, 10, -3 }, { -11295, 10, -4 }, { 2752, 10, -3 }, { 1606, 10, -4 }, { 32821, 10, -4 }, { 27713, 10, -4 }, { 28915, 10, -4 }, { 6413, 10, -4 }, { -7649, 10, -4 }, { 5253, 10, -4 }, { -1415, 10, -3 }, { -23796, 10, -4 }, { -16768, 10, -4 }, { -8453, 10, -4 }, { 2314, 10, -3 }, { -31777, 10, -4 }, { -344, 10, -4 }, { 3768, 10, -4 }, { 14271, 10, -4 }, { 17563, 10, -4 }, { 19932, 10, -4 }, { -37218, 10, -4 }, { -19475, 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 "009BCC4900000001" }, { 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 { 1509824, 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 { 45671, 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 { "10032420 55 18267847412033285621", "10930396 42 18055885832937418208", "11007060 377 17346876754365129772", "11488393 25 16914275970233149294", "11513181 2 17630618807687645974", "12106331 60 18270414823175731752", "12156800 1 16118741112814906051", "12422481 6 17986700179839381266", "12655364 131 17970890182159248258", "131258 38 17252592786022612210", "131258 43 10228886978519539976", "13811026 1 18410011069563094918", "14114207 22 16733814269269837675", "15183329 4 12324239490639074136", "15324884 4 18122330540253775297", "16067689 68 17023171752678010322", "21987440 362 15794808168042554751", "23559900 14 18261953050065797745", "3383291 50 18131347523032365006", "392239 28 18199485383475099011", "4258327 124 18261683674945507180", "4403749 210 18271803502394252024", "463206 1 17988916817388492333", "469060 322 17203333290565748609", "57527295 17 18199167518433076981", "57527358 35 17024325221489354037", "57527452 28 17203603813977183109", "6009941 240 17749105599817678578", "6371009 1 18272650139016094516", "6691757 9 17489870466767696414" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 76757, 10, -2 }, { 1615, 10, -2 }, { 36, 10, -1 }, { 254, 10, -2 }, { 2496, 10, -2 }, { 2, 10, -1 }, { 73, 10, -2 }, { 63, 10, -2 }, { 17, 10, -2 }, { -308, 10, -2 }, { 52, 10, -2 }, { -318, 10, -2 }, { -113, 10, -2 }, { 119, 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 { 1668876, 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 { 4239, 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, 78, 70, 15, 88, 74, 69, 123, 140, 119, 125, 130, 122, 108, 58, 61, 83, 64, 138, 86, 126, 23, 110, 66, 100, 99, 57, 113, 118, 22, 116, 24, 96, 137, 109, 34, 98, 46, 90, 80, 65, 37, 121, 131, 91, 133, 33, 132, 129, 2, 127, 67, 117, 76, 73, 28, 71, 60, 56, 68, 115, 44, 17, 39, 51, 105, 31, 135, 124, 52, 103, 42, 114, 48, 104, 136, 107, 106, 85, 89, 43, 95, 102, 49, 72, 82, 128, 81, 21, 41, 54, 112, 18, 77, 20, 63, 134, 45, 8, 84, 101, 53, 30, 120, 97, 11, 50, 111, 29, 26, 16, 139, 36, 93, 94, 75, 27, 87, 25, 9, 55, 6, 38, 92, 10, 35, 47, 19, 79, 13, 59, 5, 62, 14, 40, 32, 3, 4, 7, 12 } } } } }, 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 { "46", "1 -0.34", "10 0.23", "11 -0.62", "12 -0.48", "13 0.26", "14 0.26", "15 0.28", "17 0.32", "18 -0.15", "2 -0.34", "20 0.12", "21 0.2", "22 0.16", "23 0.57", "25 -0.14", "28 0.3", "29 -0.14", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.14", "35 -0.15", "36 -0.15", "37 0.14", "38 -0.15", "39 -0.15", "4 -0.34", "40 1.16", "41 1.16", "49 0.15", "5 -0.34", "50 0.4", "51 0.15", "6 -0.34", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 -0.68", "70 0.15", "8 -0.75", "9 -0.57" } }, { 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 { 9, 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 { "9", "1 7 acceptor", "1 7 donor", "1 9 acceptor", "3 10 11 17 cation", "3 21 26 27 hydrophobe", "5 10 13 14 15 16 rings", "6 11 17 18 19 20 22 rings", "6 24 29 32 36 38 39 rings", "6 25 30 31 33 34 35 rings" } } }, count { heavy-atom 41, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }