PC-Compounds ::= { { id { id cid 60187143 }, 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 }, element { s, f, f, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39 }, aid2 { 4, 5, 9, 25, 32, 40, 22, 55, 23, 28, 37, 14, 15, 16, 19, 23, 18, 21, 48, 23, 31, 54, 14, 15, 16, 17, 41, 42, 43, 44, 45, 46, 18, 20, 19, 22, 47, 21, 24, 26, 49, 50, 27, 51, 29, 30, 28, 52, 28, 53, 33, 56, 32, 57, 35, 36, 34, 34, 58, 59, 38, 60, 39, 61, 62, 63, 64, 40, 65, 40, 66 }, order { double, double, single, single, 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, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 10, top 18, bottom 22, below 47, parity clockwise, 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 }, conformers { { x { { 30912, 10, -4 }, { 75287, 10, -4 }, { -81414, 10, -4 }, { 26008, 10, -4 }, { 37086, 10, -4 }, { -28863, 10, -4 }, { -24677, 10, -4 }, { 22208, 10, -4 }, { 18589, 10, -4 }, { -17488, 10, -4 }, { -9163, 10, -4 }, { -40299, 10, -4 }, { 5326, 10, -4 }, { 20108, 10, -4 }, { 5708, 10, -4 }, { -3543, 10, -4 }, { 2616, 10, -4 }, { -908, 10, -3 }, { -20149, 10, -4 }, { 9749, 10, -4 }, { 2158, 10, -4 }, { -2163, 10, -3 }, { -27411, 10, -4 }, { 21693, 10, -4 }, { 42454, 10, -4 }, { 6083, 10, -4 }, { 25718, 10, -4 }, { 18037, 10, -4 }, { 39463, 10, -4 }, { 54555, 10, -4 }, { -50803, 10, -4 }, { 63666, 10, -4 }, { 48574, 10, -4 }, { 60674, 10, -4 }, { -48778, 10, -4 }, { -6317, 10, -3 }, { 13905, 10, -4 }, { -59117, 10, -4 }, { -73509, 10, -4 }, { -71482, 10, -4 }, { 27766, 10, -4 }, { 22689, 10, -4 }, { -2313, 10, -4 }, { 6935, 10, -4 }, { -407, 10, -4 }, { -2846, 10, -4 }, { -29297, 10, -4 }, { -16551, 10, -4 }, { -27352, 10, -4 }, { -1195, 10, -3 }, { 27828, 10, -4 }, { -382, 10, -4 }, { 34963, 10, -4 }, { -4257, 10, -3 }, { -29745, 10, -4 }, { 30066, 10, -4 }, { 5713, 10, -3 }, { 46242, 10, -4 }, { 67768, 10, -4 }, { -39337, 10, -4 }, { -64879, 10, -4 }, { 18742, 10, -4 }, { 408, 10, -3 }, { 13161, 10, -4 }, { -57536, 10, -4 }, { -83138, 10, -4 } }, y { { 18965, 10, -4 }, { 19933, 10, -4 }, { 26282, 10, -4 }, { 29328, 10, -4 }, { 698, 10, -3 }, { -26533, 10, -4 }, { 24737, 10, -4 }, { -62727, 10, -4 }, { 14567, 10, -4 }, { 3156, 10, -4 }, { -32724, 10, -4 }, { 7564, 10, -4 }, { 888, 10, -4 }, { 5278, 10, -4 }, { 7715, 10, -4 }, { 7772, 10, -4 }, { -14363, 10, -4 }, { -19177, 10, -4 }, { -11381, 10, -4 }, { -25099, 10, -4 }, { -36603, 10, -4 }, { -14447, 10, -4 }, { 12784, 10, -4 }, { -26508, 10, -4 }, { 26455, 10, -4 }, { -49361, 10, -4 }, { -39214, 10, -4 }, { -50463, 10, -4 }, { 38714, 10, -4 }, { 20111, 10, -4 }, { 12345, 10, -4 }, { 26025, 10, -4 }, { 44626, 10, -4 }, { 38282, 10, -4 }, { 23506, 10, -4 }, { 5891, 10, -4 }, { -73863, 10, -4 }, { 28211, 10, -4 }, { 10596, 10, -4 }, { 21756, 10, -4 }, { -232, 10, -3 }, { 10697, 10, -4 }, { 1484, 10, -3 }, { 1051, 10, -4 }, { 5047, 10, -4 }, { 18672, 10, -4 }, { -14246, 10, -4 }, { -38964, 10, -4 }, { -6577, 10, -4 }, { -1544, 10, -3 }, { -17915, 10, -4 }, { -57704, 10, -4 }, { -40215, 10, -4 }, { -757, 10, -4 }, { -28267, 10, -4 }, { 43764, 10, -4 }, { 10554, 10, -4 }, { 54166, 10, -4 }, { 42881, 10, -4 }, { 28772, 10, -4 }, { -2816, 10, -4 }, { -8279, 10, -3 }, { -73088, 10, -4 }, { -75338, 10, -4 }, { 36866, 10, -4 }, { 5576, 10, -4 } }, z { { -16264, 10, -4 }, { 9076, 10, -4 }, { -22669, 10, -4 }, { -25144, 10, -4 }, { -21612, 10, -4 }, { 32359, 10, -4 }, { 9352, 10, -4 }, { -14518, 10, -4 }, { -5351, 10, -4 }, { 1384, 10, -3 }, { 7952, 10, -4 }, { 9503, 10, -4 }, { 4995, 10, -4 }, { 6368, 10, -4 }, { -8914, 10, -4 }, { 15538, 10, -4 }, { 4417, 10, -4 }, { 9787, 10, -4 }, { 16077, 10, -4 }, { -1458, 10, -4 }, { 1087, 10, -4 }, { 3096, 10, -3 }, { 10685, 10, -4 }, { -8828, 10, -4 }, { -5177, 10, -4 }, { -3138, 10, -4 }, { -13118, 10, -4 }, { -10269, 10, -4 }, { 769, 10, -4 }, { -2373, 10, -4 }, { 128, 10, -3 }, { 638, 10, -3 }, { 9523, 10, -4 }, { 12329, 10, -4 }, { -6837, 10, -4 }, { 1306, 10, -4 }, { -11288, 10, -4 }, { -14931, 10, -4 }, { -6787, 10, -4 }, { -14907, 10, -4 }, { 4663, 10, -4 }, { 15526, 10, -4 }, { -11043, 10, -4 }, { -17522, 10, -4 }, { 25691, 10, -4 }, { 14765, 10, -4 }, { 10781, 10, -4 }, { 10896, 10, -4 }, { 35991, 10, -4 }, { 35993, 10, -4 }, { -11316, 10, -4 }, { -713, 10, -4 }, { -18755, 10, -4 }, { 14855, 10, -4 }, { 41885, 10, -4 }, { -1296, 10, -4 }, { -6838, 10, -4 }, { 14161, 10, -4 }, { 19145, 10, -4 }, { -7487, 10, -4 }, { 7585, 10, -4 }, { -15389, 10, -4 }, { -16069, 10, -4 }, { -46, 10, -3 }, { -21298, 10, -4 }, { -677, 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 "0396620700000001" }, { 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 { 1024516, 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 { 76326, 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 { "10653451 467 18189612753359496622", "10673678 19 18411978065958631715", "11115154 58 17544482955610317685", "11135926 11 18342463638675345729", "11331351 85 17044594340041960158", "11720765 8 17979069388727349319", "12422481 6 17821730584937308028", "13540713 4 17970092014131875987", "13692114 37 18335978774137974645", "15082195 135 18267587910098380539", "15439362 3 18338795607496586021", "15950262 2 15434310427260863574", "16114785 44 18054500589102254501", "16988056 13 18119248355034628229", "19246450 95 18335974385699360400", "19304144 158 18260258664941904301", "19304671 126 17971460807799404701", "19319366 153 18273208694816701629", "20554085 129 18200580484477950072", "20775438 99 18336538331953844911", "21304303 282 18126274483576452694", "21859007 373 18333732455146027668", "24771293 8 17981043016658367002", "25025965 108 16264939549134277334", "4015057 19 17904224549882803219", "4017518 198 18411989066224679542", "4366758 6 18342168990812443880", "4403749 210 18194682803154674384", "44802255 64 18194133030017933516", "45266715 3 18272657835623759284", "46194498 28 18117556237527074287", "5080951 261 17415847048438108670", "508180 173 17394176426216974265", "5171179 24 17904203624617332244", "6004065 56 18194962942364673542", "6058803 2 17629211411936099585", "6371380 46 18341909493736950492", "6669772 16 18341897389490273599", "6695519 79 18126028145990922075", "9981440 41 18337679727384597995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 76321, 10, -2 }, { 1599, 10, -2 }, { 903, 10, -2 }, { 219, 10, -2 }, { 1699, 10, -2 }, { 1846, 10, -2 }, { 65, 10, -2 }, { -2855, 10, -2 }, { -466, 10, -2 }, { -1089, 10, -2 }, { -364, 10, -2 }, { 154, 10, -2 }, { 18, 10, -2 }, { 525, 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 { 1668169, 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 { 4202, 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, 70, 61, 46, 47, 91, 109, 75, 37, 64, 72, 76, 86, 80, 113, 60, 11, 63, 50, 27, 107, 66, 23, 69, 79, 97, 74, 57, 5, 85, 53, 106, 78, 110, 98, 20, 35, 84, 62, 88, 36, 99, 8, 102, 104, 32, 33, 19, 52, 95, 40, 9, 48, 83, 96, 71, 67, 17, 26, 34, 54, 7, 29, 89, 49, 3, 94, 87, 18, 105, 28, 31, 44, 12, 112, 21, 22, 14, 4, 45, 38, 81, 39, 65, 92, 103, 100, 73, 108, 15, 93, 68, 25, 59, 90, 82, 13, 6, 43, 51, 55, 41, 42, 101, 30, 56, 16, 58, 77, 10, 111, 24, 2 } } } } }, 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 { "53", "1 1.45", "10 -0.66", "11 0.03", "12 -0.55", "13 0.16", "14 0.31", "15 0.31", "16 0.3", "17 -0.16", "18 -0.33", "19 0.48", "2 -0.19", "21 -0.15", "22 0.28", "23 0.69", "24 -0.15", "25 -0.01", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.19", "30 -0.15", "31 0.12", "32 0.19", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.28", "38 -0.15", "39 -0.15", "4 -0.65", "40 0.19", "48 0.27", "5 -0.65", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.68", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "7 -0.57", "8 -0.36", "9 -0.75" } }, { 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 { 82, 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 { "15", "1 11 cation", "1 11 donor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "4 9 13 14 15 rings", "5 11 17 18 20 21 rings", "6 10 13 16 17 18 19 rings", "6 20 21 24 26 27 28 rings", "6 25 29 30 32 33 34 rings", "6 31 35 36 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }