PC-Compounds ::= { { id { id cid 71457524 }, 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 }, element { f, f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 20, 21, 21, 22, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 38, 39, 39 }, aid2 { 40, 40, 40, 41, 41, 41, 42, 17, 54, 23, 13, 16, 18, 18, 24, 22, 23, 29, 14, 17, 43, 15, 44, 45, 16, 46, 47, 48, 49, 50, 51, 19, 21, 52, 23, 25, 27, 28, 22, 26, 24, 53, 30, 31, 32, 35, 55, 56, 57, 58, 59, 60, 61, 62, 63, 33, 64, 34, 65, 37, 38, 36, 41, 36, 40, 39, 66, 67, 42, 68, 69, 70, 71, 42, 72 }, 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, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 10, top 14, bottom 17, below 43, 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, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 51114, 10, -4 }, { 29895, 10, -4 }, { 36781, 10, -4 }, { 50705, 10, -4 }, { 52234, 10, -4 }, { 66567, 10, -4 }, { 20343, 10, -4 }, { -65583, 10, -4 }, { -5414, 10, -4 }, { -56266, 10, -4 }, { -40895, 10, -4 }, { -3828, 10, -4 }, { -6786, 10, -3 }, { -78112, 10, -4 }, { -75076, 10, -4 }, { -59855, 10, -4 }, { -73018, 10, -4 }, { -43237, 10, -4 }, { -33331, 10, -4 }, { 15779, 10, -4 }, { -20173, 10, -4 }, { -17364, 10, -4 }, { 1268, 10, -4 }, { -27985, 10, -4 }, { 26399, 10, -4 }, { -9629, 10, -4 }, { 16088, 10, -4 }, { 18959, 10, -4 }, { 3809, 10, -4 }, { 34732, 10, -4 }, { 27723, 10, -4 }, { -3208, 10, -4 }, { 44386, 10, -4 }, { 37376, 10, -4 }, { -5925, 10, -4 }, { 45708, 10, -4 }, { 6914, 10, -4 }, { -6907, 10, -4 }, { 4196, 10, -4 }, { 38781, 10, -4 }, { 53295, 10, -4 }, { 10616, 10, -4 }, { -65415, 10, -4 }, { -76249, 10, -4 }, { -88496, 10, -4 }, { -78826, 10, -4 }, { -79585, 10, -4 }, { -56745, 10, -4 }, { -55523, 10, -4 }, { -72054, 10, -4 }, { -8351, 10, -3 }, { -35332, 10, -4 }, { -26495, 10, -4 }, { -69063, 10, -4 }, { 7434, 10, -4 }, { 16194, 10, -4 }, { 25045, 10, -4 }, { 12429, 10, -4 }, { 29313, 10, -4 }, { 17487, 10, -4 }, { 8494, 10, -4 }, { -2987, 10, -4 }, { 11292, 10, -4 }, { 33986, 10, -4 }, { 21118, 10, -4 }, { -10914, 10, -4 }, { 53228, 10, -4 }, { 12002, 10, -4 }, { -878, 10, -4 }, { -5209, 10, -4 }, { -17386, 10, -4 }, { 7062, 10, -4 } }, y { { 16514, 10, -4 }, { 15091, 10, -4 }, { 27877, 10, -4 }, { -19386, 10, -4 }, { 2285, 10, -4 }, { -9096, 10, -4 }, { 40933, 10, -4 }, { -24804, 10, -4 }, { -22663, 10, -4 }, { 3635, 10, -4 }, { -14129, 10, -4 }, { -14766, 10, -4 }, { -4429, 10, -4 }, { 6151, 10, -4 }, { 17978, 10, -4 }, { 1773, 10, -3 }, { -12764, 10, -4 }, { -93, 10, -3 }, { 8454, 10, -4 }, { -27054, 10, -4 }, { 4006, 10, -4 }, { -95, 10, -2 }, { -21309, 10, -4 }, { -18081, 10, -4 }, { -16272, 10, -4 }, { 1364, 10, -3 }, { -39225, 10, -4 }, { -32767, 10, -4 }, { -12986, 10, -4 }, { -17183, 10, -4 }, { -5564, 10, -4 }, { 20177, 10, -4 }, { -7383, 10, -4 }, { 4237, 10, -4 }, { 16324, 10, -4 }, { 3326, 10, -4 }, { 29399, 10, -4 }, { 17559, 10, -4 }, { 25547, 10, -4 }, { 15695, 10, -4 }, { -8352, 10, -4 }, { 32084, 10, -4 }, { -10848, 10, -4 }, { 9004, 10, -4 }, { 2797, 10, -4 }, { 27449, 10, -4 }, { 16419, 10, -4 }, { 21692, 10, -4 }, { 23813, 10, -4 }, { -7537, 10, -4 }, { -15508, 10, -4 }, { 19029, 10, -4 }, { -28753, 10, -4 }, { -29959, 10, -4 }, { -45717, 10, -4 }, { -37254, 10, -4 }, { -45298, 10, -4 }, { -41272, 10, -4 }, { -36341, 10, -4 }, { -25471, 10, -4 }, { -22105, 10, -4 }, { -10254, 10, -4 }, { -5168, 10, -4 }, { -25436, 10, -4 }, { -4686, 10, -4 }, { 11469, 10, -4 }, { 10971, 10, -4 }, { 34605, 10, -4 }, { 23563, 10, -4 }, { 707, 10, -3 }, { 20142, 10, -4 }, { 27662, 10, -4 } }, z { { 27633, 10, -4 }, { 32161, 10, -4 }, { 15978, 10, -4 }, { -2714, 10, -3 }, { -28038, 10, -4 }, { -16402, 10, -4 }, { -14285, 10, -4 }, { -8529, 10, -4 }, { 19008, 10, -4 }, { -238, 10, -4 }, { 885, 10, -4 }, { -2738, 10, -4 }, { 3795, 10, -4 }, { 8135, 10, -4 }, { -912, 10, -4 }, { -1993, 10, -4 }, { -7928, 10, -4 }, { -86, 10, -3 }, { -3261, 10, -4 }, { 839, 10, -3 }, { -3914, 10, -4 }, { -2169, 10, -4 }, { 8661, 10, -4 }, { 184, 10, -4 }, { 5847, 10, -4 }, { -6416, 10, -4 }, { -1163, 10, -4 }, { 22506, 10, -4 }, { -15159, 10, -4 }, { -5303, 10, -4 }, { 14687, 10, -4 }, { 4102, 10, -4 }, { -7613, 10, -4 }, { 12375, 10, -4 }, { -19595, 10, -4 }, { 1224, 10, -4 }, { 1442, 10, -4 }, { 18351, 10, -4 }, { -22256, 10, -4 }, { 2182, 10, -3 }, { -19538, 10, -4 }, { -11736, 10, -4 }, { 12349, 10, -4 }, { 18567, 10, -4 }, { 7384, 10, -4 }, { 3067, 10, -4 }, { -10785, 10, -4 }, { -11721, 10, -4 }, { 6039, 10, -4 }, { -17503, 10, -4 }, { -6434, 10, -4 }, { -462, 10, -3 }, { 1524, 10, -4 }, { -16003, 10, -4 }, { 683, 10, -4 }, { -11839, 10, -4 }, { 712, 10, -4 }, { 24848, 10, -4 }, { 23147, 10, -4 }, { 3055, 10, -3 }, { -18523, 10, -4 }, { -23288, 10, -4 }, { -13826, 10, -4 }, { -12286, 10, -4 }, { 23266, 10, -4 }, { -27949, 10, -4 }, { -581, 10, -4 }, { 9507, 10, -4 }, { 25258, 10, -4 }, { 20961, 10, -4 }, { 20187, 10, -4 }, { -32514, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04425AF400000001" }, { 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 { 1541153, 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 { "10165383 225 18409731751498944782", "10581848 31 18187927227657110533", "11513181 2 17982737669108891486", "11828532 37 18339933700626431646", "12107698 1 17131837517310907880", "12156800 1 12330733477080230160", "12788726 201 17385723539335599892", "1361 2 18186804698761050224", "14020679 6 17530686533092331715", "14068700 675 18413112736073239493", "14114211 68 18041576736583731578", "14955137 171 18060139843087445173", "15001296 14 18041845150338003053", "15183329 4 11600003258923754907", "15264996 19 17841170865292227040", "15324884 4 18124894592753518514", "15439362 3 17972051485117580036", "15840311 113 17989205950170857985", "15927050 60 17976268150700359958", "15968369 153 17907858754072874595", "16728300 4 13253127641259305196", "17492 54 17603879917945610766", "20642791 178 18116994584021033073", "20642791 35 18341891883368606203", "21033648 29 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name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4345, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 41, 15, 54, 50, 8, 44, 37, 52, 48, 33, 25, 30, 36, 47, 46, 51, 35, 53, 43, 11, 45, 22, 24, 29, 49, 27, 31, 38, 42, 21, 13, 39, 28, 7, 10, 17, 34, 6, 40, 32, 4, 19, 26, 18, 14, 23, 16, 2, 9, 3, 20, 5, 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 { "45", "1 -0.34", "10 -0.84", "11 -0.62", "12 -0.48", "13 0.37", "16 0.37", "17 0.28", "18 0.41", "19 -0.15", "2 -0.34", "20 0.2", "22 0.12", "23 0.57", "24 0.16", "25 -0.14", "29 0.3", "3 -0.34", "30 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atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }