PC-Compounds ::= { { id { id cid 69689481 }, 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, 72, 73, 74 }, element { o, o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 25, 27, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 17, 24, 31, 34, 36, 35, 37, 13, 14, 17, 15, 20, 48, 26, 28, 26, 29, 29, 67, 68, 11, 12, 15, 16, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 46, 47, 18, 19, 21, 22, 49, 23, 50, 26, 51, 52, 25, 53, 54, 24, 55, 24, 56, 27, 57, 58, 59, 60, 61, 30, 32, 30, 33, 62, 63, 64, 34, 65, 35, 66, 35, 69, 70, 71, 72, 73, 74 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -70975, 10, -4 }, { 14479, 10, -4 }, { 54273, 10, -4 }, { 63918, 10, -4 }, { -49952, 10, -4 }, { -6505, 10, -4 }, { 2148, 10, -3 }, { 20066, 10, -4 }, { 3488, 10, -3 }, { -22586, 10, -4 }, { -32669, 10, -4 }, { -31286, 10, -4 }, { -42926, 10, -4 }, { -413, 10, -2 }, { -14295, 10, -4 }, { -12537, 10, -4 }, { -63863, 10, -4 }, { -7351, 10, -4 }, { -8643, 10, -4 }, { 4635, 10, -4 }, { -70335, 10, -4 }, { 1731, 10, -4 }, { 439, 10, -4 }, { 5625, 10, -4 }, { -85419, 10, -4 }, { 16176, 10, -4 }, { -92471, 10, -4 }, { 31795, 10, -4 }, { 3041, 10, -3 }, { 36768, 10, -4 }, { 19377, 10, -4 }, { 37903, 10, -4 }, { 47559, 10, -4 }, { 48638, 10, -4 }, { 53473, 10, -4 }, { 48715, 10, -4 }, { 60773, 10, -4 }, { -38238, 10, -4 }, { -27831, 10, -4 }, { -2533, 10, -3 }, { -37055, 10, -4 }, { -50033, 10, -4 }, { -38092, 10, -4 }, { -36231, 10, -4 }, { -47082, 10, -4 }, { -7828, 10, -4 }, { -20826, 10, -4 }, { -12529, 10, -4 }, { -9839, 10, -4 }, { -12307, 10, -4 }, { 8294, 10, -4 }, { 1462, 10, -4 }, { -6792, 10, -3 }, { -66398, 10, -4 }, { 5424, 10, -4 }, { 3468, 10, -4 }, { -89416, 10, -4 }, { -88005, 10, -4 }, { -89081, 10, -4 }, { -10329, 10, -3 }, { -90508, 10, -4 }, { 25124, 10, -4 }, { 11323, 10, -4 }, { 26287, 10, -4 }, { 33768, 10, -4 }, { 51601, 10, -4 }, { 38023, 10, -4 }, { 30034, 10, -4 }, { 54392, 10, -4 }, { 49962, 10, -4 }, { 383, 10, -2 }, { 70137, 10, -4 }, { 55422, 10, -4 }, { 54761, 10, -4 } }, y { { 3259, 10, -4 }, { 3419, 10, -3 }, { 19653, 10, -4 }, { 8278, 10, -4 }, { 2292, 10, -4 }, { -22729, 10, -4 }, { -14693, 10, -4 }, { -32167, 10, -4 }, { -32641, 10, -4 }, { -9016, 10, -4 }, { -9321, 10, -4 }, { -9129, 10, -4 }, { 2032, 10, -4 }, { 243, 10, -3 }, { -22052, 10, -4 }, { 2691, 10, -4 }, { 3396, 10, -4 }, { 7765, 10, -4 }, { 8203, 10, -4 }, { -32032, 10, -4 }, { 4798, 10, -4 }, { 18347, 10, -4 }, { 18786, 10, -4 }, { 23858, 10, -4 }, { 5885, 10, -4 }, { -25893, 10, -4 }, { 796, 10, -3 }, { -9161, 10, -4 }, { -26368, 10, -4 }, { -14804, 10, -4 }, { 3889, 10, -3 }, { 242, 10, -3 }, { -8932, 10, -4 }, { 832, 10, -3 }, { 2639, 10, -4 }, { 24825, 10, -4 }, { 1802, 10, -3 }, { -18801, 10, -4 }, { -9202, 10, -4 }, { -9331, 10, -4 }, { -18495, 10, -4 }, { 904, 10, -4 }, { 11784, 10, -4 }, { 12138, 10, -4 }, { 1706, 10, -4 }, { -22364, 10, -4 }, { -30853, 10, -4 }, { -25823, 10, -4 }, { 3665, 10, -4 }, { 4547, 10, -4 }, { -34566, 10, -4 }, { -41474, 10, -4 }, { -4, 10, -1 }, { 13764, 10, -4 }, { 21758, 10, -4 }, { 23021, 10, -4 }, { -3178, 10, -4 }, { 14268, 10, -4 }, { 17185, 10, -4 }, { 8671, 10, -4 }, { -394, 10, -4 }, { 31159, 10, -4 }, { 42978, 10, -4 }, { 47117, 10, -4 }, { 6481, 10, -4 }, { -13205, 10, -4 }, { -26799, 10, -4 }, { -4117, 10, -3 }, { 33836, 10, -4 }, { 17837, 10, -4 }, { 27929, 10, -4 }, { 21674, 10, -4 }, { 26473, 10, -4 }, { 13544, 10, -4 } }, z { { 11555, 10, -4 }, { 4378, 10, -4 }, { 8827, 10, -4 }, { -14618, 10, -4 }, { 1686, 10, -4 }, { 15918, 10, -4 }, { 12387, 10, -4 }, { -4146, 10, -4 }, { -22417, 10, -4 }, { 3185, 10, -4 }, { 15067, 10, -4 }, { -9744, 10, -4 }, { 14516, 10, -4 }, { -10162, 10, -4 }, { 3673, 10, -4 }, { 3505, 10, -4 }, { 1473, 10, -4 }, { -8409, 10, -4 }, { 15712, 10, -4 }, { 14539, 10, -4 }, { -12074, 10, -4 }, { -8116, 10, -4 }, { 16007, 10, -4 }, { 4093, 10, -4 }, { -10663, 10, -4 }, { 707, 10, -3 }, { -23993, 10, -4 }, { 5771, 10, -4 }, { -10519, 10, -4 }, { -609, 10, -3 }, { -8174, 10, -4 }, { 10518, 10, -4 }, { -12923, 10, -4 }, { 378, 10, -3 }, { -7954, 10, -4 }, { 209, 10, -2 }, { -24557, 10, -4 }, { 14704, 10, -4 }, { 24881, 10, -4 }, { -18918, 10, -4 }, { -9973, 10, -4 }, { 22769, 10, -4 }, { 15766, 10, -4 }, { -10358, 10, -4 }, { -19389, 10, -4 }, { -5201, 10, -4 }, { 3011, 10, -4 }, { 23541, 10, -4 }, { -18124, 10, -4 }, { 25235, 10, -4 }, { 24563, 10, -4 }, { 9942, 10, -4 }, { -18136, 10, -4 }, { -16987, 10, -4 }, { -17727, 10, -4 }, { 25544, 10, -4 }, { -5946, 10, -4 }, { -4071, 10, -4 }, { -28813, 10, -4 }, { -225, 10, -2 }, { -30788, 10, -4 }, { -1339, 10, -3 }, { -14368, 10, -4 }, { -6065, 10, -4 }, { 19707, 10, -4 }, { -2206, 10, -3 }, { -30061, 10, -4 }, { -24968, 10, -4 }, { 23447, 10, -4 }, { 29242, 10, -4 }, { 19565, 10, -4 }, { -28858, 10, -4 }, { -20113, 10, -4 }, { -32535, 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 "0427608900000001" }, { 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 { 1373482, 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 { 71227, 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 { "10816530 90 18186518834401889060", "11112241 14 17558539455740879456", "11115154 58 17917992742534983513", "12838862 33 18410004464557768448", "13402501 40 18409737283332276746", "1361 2 18202282511139381638", "13617811 41 18186799180060807069", "13726171 33 17680447812061311684", "14114211 68 17968674747901936830", "14117953 113 18408042914476097396", "14725015 67 18265043653430017666", "14747281 78 17385445431449770709", "14840074 17 18272939306088867391", "15183329 4 18408042914381456981", "15324884 4 17983312705496026234", "15328829 1 17703781557810561109", "15439362 3 18118686762513496692", "16090146 7 17203338836096982463", "16728300 4 12030688465972569716", "17492 54 18261970630168033264", "18365409 1 17488447745786764167", "19315092 285 15122406319889886620", "20554085 129 16805598149863836323", "20715895 44 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1518126, 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 { 3962, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 8, 57, 20, 26, 15, 51, 44, 54, 68, 3, 30, 74, 53, 66, 10, 11, 45, 76, 43, 27, 41, 12, 63, 56, 55, 67, 46, 38, 36, 40, 42, 35, 39, 50, 19, 17, 2, 52, 77, 69, 29, 16, 33, 62, 31, 47, 65, 23, 61, 60, 28, 22, 21, 71, 37, 14, 25, 59, 64, 24, 32, 58, 34, 48, 5, 49, 72, 75, 4, 13, 73, 18, 6, 70, 7 } } } } }, 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 { "41", "1 -0.57", "10 0.14", "13 0.3", "14 0.3", "15 0.27", "16 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28 30 32 33 34 35 rings", "6 5 10 11 12 13 14 rings", "6 7 8 26 28 29 30 rings" } } }, count { heavy-atom 37, 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 13 } } }