PC-Compounds ::= { { id { id cid 70024944 }, 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 { o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 28, 29, 30, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 21, 32, 24, 33, 14, 15, 46, 23, 31, 27, 31, 27, 60, 61, 31, 34, 68, 9, 10, 11, 13, 12, 16, 35, 14, 36, 37, 15, 38, 39, 17, 40, 41, 19, 20, 42, 43, 44, 45, 18, 21, 22, 47, 48, 23, 27, 25, 49, 26, 50, 24, 30, 51, 52, 28, 28, 29, 53, 29, 54, 55, 56, 57, 58, 59, 62, 63, 64, 65, 66, 67, 69, 70, 71 }, order { single, single, single, single, single, single, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 12, bottom 16, below 35, 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, 71 }, conformers { { x { { -21109, 10, -4 }, { -41696, 10, -4 }, { 16114, 10, -4 }, { -17836, 10, -4 }, { 3929, 10, -4 }, { 14056, 10, -4 }, { -6016, 10, -4 }, { 12529, 10, -4 }, { 2035, 10, -4 }, { 7374, 10, -4 }, { 13103, 10, -4 }, { -345, 10, -3 }, { 25992, 10, -4 }, { 15616, 10, -4 }, { 21463, 10, -4 }, { -8862, 10, -4 }, { -12528, 10, -4 }, { -8052, 10, -4 }, { 32566, 10, -4 }, { 3158, 10, -3 }, { -20138, 10, -4 }, { -16963, 10, -4 }, { -18505, 10, -4 }, { -30551, 10, -4 }, { 4473, 10, -3 }, { 43742, 10, -4 }, { 2934, 10, -4 }, { -2967, 10, -3 }, { 50318, 10, -4 }, { -26203, 10, -4 }, { -6657, 10, -4 }, { -2261, 10, -3 }, { -52416, 10, -4 }, { 5183, 10, -4 }, { 6132, 10, -4 }, { 7355, 10, -4 }, { -2606, 10, -4 }, { 334, 10, -3 }, { 17468, 10, -4 }, { -7511, 10, -4 }, { 5197, 10, -4 }, { 25815, 10, -4 }, { 10851, 10, -4 }, { 21273, 10, -4 }, { 31961, 10, -4 }, { 21894, 10, -4 }, { -7188, 10, -4 }, { -2145, 10, -3 }, { 28546, 10, -4 }, { 26718, 10, -4 }, { -22192, 10, -4 }, { -8203, 10, -4 }, { 49785, 10, -4 }, { 48094, 10, -4 }, { -37919, 10, -4 }, { 59771, 10, -4 }, { -21207, 10, -4 }, { -35247, 10, -4 }, { -29238, 10, -4 }, { 22147, 10, -4 }, { 12099, 10, -4 }, { -16399, 10, -4 }, { -33007, 10, -4 }, { -20024, 10, -4 }, { -60459, 10, -4 }, { -49149, 10, -4 }, { -5625, 10, -3 }, { -13959, 10, -4 }, { 6731, 10, -4 }, { 3442, 10, -4 }, { 14341, 10, -4 } }, y { { 20321, 10, -4 }, { 4893, 10, -4 }, { 2485, 10, -3 }, { -349, 10, -2 }, { -33862, 10, -4 }, { -13582, 10, -4 }, { -5447, 10, -3 }, { 12471, 10, -4 }, { 9658, 10, -4 }, { 6141, 10, -4 }, { 27805, 10, -4 }, { 22914, 10, -4 }, { 688, 10, -3 }, { 10316, 10, -4 }, { 31289, 10, -4 }, { 467, 10, -4 }, { 20885, 10, -4 }, { -13566, 10, -4 }, { -3096, 10, -4 }, { 11805, 10, -4 }, { 6721, 10, -4 }, { 34283, 10, -4 }, { -21471, 10, -4 }, { -999, 10, -4 }, { -8147, 10, -4 }, { 6755, 10, -4 }, { -20439, 10, -4 }, { -14949, 10, -4 }, { -3222, 10, -4 }, { 32342, 10, -4 }, { -40365, 10, -4 }, { 26433, 10, -4 }, { 7525, 10, -4 }, { -61685, 10, -4 }, { 5872, 10, -4 }, { -4802, 10, -4 }, { 9465, 10, -4 }, { 32027, 10, -4 }, { 33415, 10, -4 }, { 30808, 10, -4 }, { 28019, 10, -4 }, { 6426, 10, -4 }, { 6175, 10, -4 }, { 42143, 10, -4 }, { 28489, 10, -4 }, { 27274, 10, -4 }, { 15179, 10, -4 }, { 15092, 10, -4 }, { -7809, 10, -4 }, { 19585, 10, -4 }, { 40166, 10, -4 }, { 40076, 10, -4 }, { -16018, 10, -4 }, { 10586, 10, -4 }, { -20833, 10, -4 }, { -7179, 10, -4 }, { 26734, 10, -4 }, { 26893, 10, -4 }, { 42041, 10, -4 }, { -19673, 10, -4 }, { -925, 10, -3 }, { 35409, 10, -4 }, { 29665, 10, -4 }, { 19903, 10, -4 }, { 12415, 10, -4 }, { 14209, 10, -4 }, { -1821, 10, -4 }, { -59464, 10, -4 }, { -59527, 10, -4 }, { -72445, 10, -4 }, { -59288, 10, -4 } }, z { { -4423, 10, -4 }, { -1435, 10, -3 }, { -31572, 10, -4 }, { -3669, 10, -4 }, { 6621, 10, -4 }, { 11709, 10, -4 }, { 1626, 10, -4 }, { -4638, 10, -4 }, { 6354, 10, -4 }, { -17899, 10, -4 }, { -7255, 10, -4 }, { 12075, 10, -4 }, { 444, 10, -4 }, { -3013, 10, -3 }, { -19596, 10, -4 }, { 1086, 10, -4 }, { 24268, 10, -4 }, { 1262, 10, -4 }, { -6755, 10, -4 }, { 12236, 10, -4 }, { -4144, 10, -4 }, { 30155, 10, -4 }, { -3788, 10, -4 }, { -9173, 10, -4 }, { -2162, 10, -4 }, { 1683, 10, -3 }, { 6347, 10, -4 }, { -8963, 10, -4 }, { 9632, 10, -4 }, { 42072, 10, -4 }, { 1528, 10, -4 }, { -17216, 10, -4 }, { -5319, 10, -4 }, { 6806, 10, -4 }, { 15589, 10, -4 }, { -1783, 10, -3 }, { -20571, 10, -4 }, { -9587, 10, -4 }, { 1079, 10, -4 }, { 5811, 10, -4 }, { 16609, 10, -4 }, { -30135, 10, -4 }, { -39098, 10, -4 }, { -21098, 10, -4 }, { -18127, 10, -4 }, { -39613, 10, -4 }, { 31974, 10, -4 }, { 21689, 10, -4 }, { -15622, 10, -4 }, { 18033, 10, -4 }, { 22524, 10, -4 }, { 33295, 10, -4 }, { -7681, 10, -4 }, { 26014, 10, -4 }, { -12954, 10, -4 }, { 13229, 10, -4 }, { 50036, 10, -4 }, { 3918, 10, -3 }, { 46135, 10, -4 }, { 12681, 10, -4 }, { 20677, 10, -4 }, { -17653, 10, -4 }, { -18352, 10, -4 }, { -25604, 10, -4 }, { -10883, 10, -4 }, { 271, 10, -3 }, { -1102, 10, -4 }, { -2196, 10, -4 }, { 17428, 10, -4 }, { 5825, 10, -4 }, { 1304, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042C7EF000000001" }, { 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 { 196237, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66007, 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 { "10190108 129 18053696623497170353", "10906281 52 17560529524379431193", "10930396 42 15960883343172879376", "10940486 97 18115022047755754750", "1100329 8 18335692905388211407", "12156800 1 15304314093360464519", "12422481 6 17392168773365322336", "12553582 1 16819682111304150847", "12788726 201 17845395360722272177", "131258 38 16755539884548045155", "13140716 1 18042400403783356581", "14028597 1 18059574625544402761", "140371 6 18201441428089503456", "14790565 3 18410851053998631529", "16090146 7 18337690658160748906", "16945 1 18261656151770972828", "19319366 153 18341604915888541711", "20600515 1 18200310051756746161", "20739085 24 18046642100468031251", "21033648 29 18267560499258804496", "23558518 356 17917436380497099424", "23559900 14 18269545195736508432", "3380486 77 18410298029429996125", "340366 18 17968366952726807373", "35225 105 17765763230795284817", "463206 1 16458824620457401402", "469060 322 18263654978702858313", "7226269 152 18202555202760253233", "81228 2 17559701527799426769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66306, 10, -2 }, { 67, 10, -1 }, { 622, 10, -2 }, { 289, 10, -2 }, { 171, 10, -2 }, { 1101, 10, -2 }, { -107, 10, -2 }, { -24, 10, -1 }, { -49, 10, -2 }, { -14, 10, -1 }, { -25, 10, -1 }, { -102, 10, -2 }, { -439, 10, -2 }, { -252, 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 { 1432422, 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 { 3597, 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, 11, 7, 5, 10, 4, 8, 3, 9, 2, 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 { "37", "1 -0.36", "13 -0.14", "14 0.27", "15 0.27", "16 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "23 0.31", "24 0.08", "25 -0.15", "26 -0.15", "27 0.41", "28 -0.15", "29 -0.15", "3 -0.9", "31 0.72", "32 0.28", "33 0.28", "34 0.37", "4 -0.62", "46 0.36", "49 0.15", "5 -0.62", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.9", "60 0.4", "61 0.4", "68 0.4", "7 -0.87", "8 0.14", "9 0.14" } }, { 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 { 102, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 30 hydrophobe", "1 6 donor", "1 7 donor", "4 4 5 7 31 cation", "4 9 12 17 22 hydrophobe", "6 13 19 20 25 26 29 rings", "6 16 18 21 23 24 28 rings", "6 3 8 10 11 14 15 rings", "6 4 5 18 23 27 31 rings" } } }, count { heavy-atom 34, 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 29 } } }