PC-Compound ::= { id { id cid 60196433 }, 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, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 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 }, charge { { aid 15, value -1 }, { aid 20, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 48, 48, 48, 49, 49, 49, 51, 51, 52, 52, 53, 53, 54, 54, 54, 55, 56, 56, 58, 58, 59, 59, 60, 60, 60, 61 }, aid2 { 35, 51, 36, 51, 54, 50, 109, 50, 52, 56, 53, 114, 55, 115, 56, 60, 57, 118, 57, 58, 121, 59, 122, 61, 123, 62, 62, 132, 133, 128, 131, 129, 130, 124, 125, 126, 127, 23, 24, 26, 37, 23, 25, 33, 39, 36, 63, 29, 32, 40, 27, 28, 64, 28, 65, 66, 35, 45, 46, 67, 68, 30, 41, 31, 42, 69, 34, 43, 48, 34, 70, 71, 38, 72, 73, 74, 75, 38, 76, 41, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 44, 89, 90, 47, 91, 92, 47, 49, 50, 95, 97, 98, 93, 94, 96, 99, 100, 101, 102, 103, 104, 105, 106, 52, 107, 53, 108, 55, 110, 55, 57, 111, 112, 58, 113, 59, 116, 61, 117, 61, 62, 119, 120 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, 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, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 23, top 26, bottom 24, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 23, top 33, bottom 25, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 21, top 22, bottom 36, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 21, top 29, bottom 32, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 22, top 28, bottom 27, below 64, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 29, top 31, bottom 42, below 69, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 30, top 34, bottom 43, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 1, top 38, bottom 27, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 44, above 42, top 47, bottom 49, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 1, top 3, bottom 52, below 107, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 6, top 51, bottom 53, below 108, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 7, top 55, bottom 52, below 110, parity counterclockwise, type tetrahedral }, tetrahedral { center 54, above 3, top 55, bottom 57, below 111, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 8, top 53, bottom 54, below 112, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 6, top 58, bottom 9, below 113, parity counterclockwise, type tetrahedral }, tetrahedral { center 58, above 12, top 56, bottom 59, below 116, parity clockwise, type tetrahedral }, tetrahedral { center 59, above 13, top 61, bottom 58, below 117, parity counterclockwise, type tetrahedral }, tetrahedral { center 60, above 9, top 61, bottom 62, below 119, parity clockwise, type tetrahedral }, tetrahedral { center 61, above 14, top 59, bottom 60, below 120, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, 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, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133 }, conformers { { x { { 91814, 10, -4 }, { 119764, 10, -4 }, { 83211, 10, -4 }, { 178643, 10, -4 }, { 163544, 10, -4 }, { 74455, 10, -4 }, { 57173, 10, -4 }, { 5725, 10, -3 }, { 57134, 10, -4 }, { 83288, 10, -4 }, { 65968, 10, -4 }, { 74378, 10, -4 }, { 57019, 10, -4 }, { 39737, 10, -4 }, { 31134, 10, -4 }, { 39852, 10, -4 }, { 106408, 10, -4 }, { 106408, 10, -4 }, { 106408, 10, -4 }, { 5369, 10, -4 }, { 137084, 10, -4 }, { 119324, 10, -4 }, { 128424, 10, -4 }, { 145744, 10, -4 }, { 119244, 10, -4 }, { 137245, 10, -4 }, { 109889, 10, -4 }, { 128264, 10, -4 }, { 145744, 10, -4 }, { 154684, 10, -4 }, { 163744, 10, -4 }, { 154684, 10, -4 }, { 110056, 10, -4 }, { 163744, 10, -4 }, { 100493, 10, -4 }, { 128424, 10, -4 }, { 143512, 10, -4 }, { 100577, 10, -4 }, { 119401, 10, -4 }, { 149166, 10, -4 }, { 137084, 10, -4 }, { 154433, 10, -4 }, { 173182, 10, -4 }, { 163744, 10, -4 }, { 104923, 10, -4 }, { 114923, 10, -4 }, { 173182, 10, -4 }, { 172443, 10, -4 }, { 158645, 10, -4 }, { 168644, 10, -4 }, { 83173, 10, -4 }, { 74493, 10, -4 }, { 65852, 10, -4 }, { 7457, 10, -3 }, { 65891, 10, -4 }, { 65775, 10, -4 }, { 74609, 10, -4 }, { 65737, 10, -4 }, { 57057, 10, -4 }, { 48455, 10, -4 }, { 48416, 10, -4 }, { 39814, 10, -4 }, { 135785, 10, -4 }, { 119276, 10, -4 }, { 139425, 10, -4 }, { 143336, 10, -4 }, { 124291, 10, -4 }, { 132274, 10, -4 }, { 161979, 10, -4 }, { 150638, 10, -4 }, { 15862, 10, -3 }, { 114138, 10, -4 }, { 106156, 10, -4 }, { 165835, 10, -4 }, { 169853, 10, -4 }, { 95142, 10, -4 }, { 138763, 10, -4 }, { 147497, 10, -4 }, { 148262, 10, -4 }, { 98531, 10, -4 }, { 9446, 10, -3 }, { 125601, 10, -4 }, { 119449, 10, -4 }, { 113201, 10, -4 }, { 14334, 10, -3 }, { 151287, 10, -4 }, { 154991, 10, -4 }, { 137084, 10, -4 }, { 152208, 10, -4 }, { 148351, 10, -4 }, { 175273, 10, -4 }, { 179291, 10, -4 }, { 109565, 10, -4 }, { 118043, 10, -4 }, { 99542, 10, -4 }, { 12028, 10, -3 }, { 101844, 10, -4 }, { 110304, 10, -4 }, { 179291, 10, -4 }, { 175273, 10, -4 }, { 169385, 10, -4 }, { 177836, 10, -4 }, { 175502, 10, -4 }, { 163978, 10, -4 }, { 155483, 10, -4 }, { 153312, 10, -4 }, { 83149, 10, -4 }, { 69112, 10, -4 }, { 181681, 10, -4 }, { 65828, 10, -4 }, { 79952, 10, -4 }, { 6051, 10, -3 }, { 65799, 10, -4 }, { 51815, 10, -4 }, { 51869, 10, -4 }, { 65713, 10, -4 }, { 51676, 10, -4 }, { 83312, 10, -4 }, { 48479, 10, -4 }, { 48392, 10, -4 }, { 74354, 10, -4 }, { 51637, 10, -4 }, { 39713, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 8469, 10, -4 }, { 111777, 10, -4 }, { 111777, 10, -4 }, { 101038, 10, -4 }, { 101038, 10, -4 }, { 111777, 10, -4 }, { 101038, 10, -4 } }, y { { 42946, 10, -4 }, { 78469, 10, -4 }, { 57979, 10, -4 }, { 104065, 10, -4 }, { 112551, 10, -4 }, { 33012, 10, -4 }, { 43079, 10, -4 }, { 63079, 10, -4 }, { 33079, 10, -4 }, { 77979, 10, -4 }, { 78045, 10, -4 }, { 13012, 10, -4 }, { 3079, 10, -4 }, { 13146, 10, -4 }, { 28179, 10, -4 }, { 43146, 10, -4 }, { 132947, 10, -4 }, { 158441, 10, -4 }, { 183936, 10, -4 }, { 94517, 10, -4 }, { 58469, 10, -4 }, { 584, 10, -2 }, { 63469, 10, -4 }, { 63469, 10, -4 }, { 47984, 10, -4 }, { 48054, 10, -4 }, { 42487, 10, -4 }, { 42776, 10, -4 }, { 73469, 10, -4 }, { 78815, 10, -4 }, { 73677, 10, -4 }, { 58122, 10, -4 }, { 64041, 10, -4 }, { 63261, 10, -4 }, { 47912, 10, -4 }, { 73469, 10, -4 }, { 50808, 10, -4 }, { 58762, 10, -4 }, { 684, 10, -2 }, { 54072, 10, -4 }, { 78469, 10, -4 }, { 89662, 10, -4 }, { 79029, 10, -4 }, { 95232, 10, -4 }, { 33808, 10, -4 }, { 33846, 10, -4 }, { 89879, 10, -4 }, { 68744, 10, -4 }, { 103833, 10, -4 }, { 103949, 10, -4 }, { 47979, 10, -4 }, { 43012, 10, -4 }, { 48046, 10, -4 }, { 63012, 10, -4 }, { 58046, 10, -4 }, { 28046, 10, -4 }, { 73012, 10, -4 }, { 18046, 10, -4 }, { 13079, 10, -4 }, { 28112, 10, -4 }, { 18113, 10, -4 }, { 33146, 10, -4 }, { 67719, 10, -4 }, { 39484, 10, -4 }, { 4225, 10, -3 }, { 49209, 10, -4 }, { 38016, 10, -4 }, { 38047, 10, -4 }, { 83178, 10, -4 }, { 53424, 10, -4 }, { 53332, 10, -4 }, { 68708, 10, -4 }, { 68862, 10, -4 }, { 57424, 10, -4 }, { 64322, 10, -4 }, { 51043, 10, -4 }, { 46823, 10, -4 }, { 46059, 10, -4 }, { 54794, 10, -4 }, { 64614, 10, -4 }, { 57748, 10, -4 }, { 68352, 10, -4 }, { 746, 10, -2 }, { 68448, 10, -4 }, { 51951, 10, -4 }, { 48246, 10, -4 }, { 56193, 10, -4 }, { 84669, 10, -4 }, { 95449, 10, -4 }, { 8846, 10, -3 }, { 73192, 10, -4 }, { 8009, 10, -3 }, { 30726, 10, -4 }, { 28489, 10, -4 }, { 36887, 10, -4 }, { 36967, 10, -4 }, { 28426, 10, -4 }, { 30728, 10, -4 }, { 88818, 10, -4 }, { 95716, 10, -4 }, { 63351, 10, -4 }, { 65685, 10, -4 }, { 74137, 10, -4 }, { 106995, 10, -4 }, { 109167, 10, -4 }, { 100672, 10, -4 }, { 41779, 10, -4 }, { 39933, 10, -4 }, { 10947, 10, -3 }, { 41846, 10, -4 }, { 66091, 10, -4 }, { 54966, 10, -4 }, { 34246, 10, -4 }, { 462, 10, -2 }, { 6, 10, 0 }, { 11846, 10, -4 }, { 1, 10, 0 }, { 84178, 10, -4 }, { 34312, 10, -4 }, { 11913, 10, -4 }, { 6812, 10, -4 }, { 0, 10, 0 }, { 6946, 10, -4 }, { 97617, 10, -4 }, { 91417, 10, -4 }, { 99887, 10, -4 }, { 89148, 10, -4 }, { 161541, 10, -4 }, { 187036, 10, -4 }, { 187036, 10, -4 }, { 161541, 10, -4 }, { 136047, 10, -4 }, { 136047, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 21, 22, 23, 24, 25, 30, 31, 35, 44, 51, 52, 53, 54, 55, 56, 58, 59, 60, 61 }, aid2 { 37, 39, 63, 40, 64, 69, 48, 1, 49, 1, 6, 7, 57, 8, 6, 12, 13, 62, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 173, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 19 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 11 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07E3E000000000000000000000000000000000000003468C1 820000000000C00000001A00100800000F14B080030208000006008802A0D20802000000200000 00080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C00006000030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "ammonium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6a R,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-ox o-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5- dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxyl ate;trihydrate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "ammonium;(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6 aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-o xo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5 -dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylate;trihydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "azanium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR ,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo -2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-d ihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trihydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "azanium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR ,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxi danylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-car boxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylate;tr ihydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "ammonium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6a R,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptameth yl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5 -dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxy late;trihydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C42H62O16.H3N.3H2O/c1-37(2)21-8-11-42(7)31(20(43)16 -18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-3 5-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;; ;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3;3 *1H2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+, 42+;;;;/m0..../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "RSPXVECNDMCBGQ-YMYWBCTMSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 893462029, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C42H71NO19" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 89400844, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C (=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[NH4+].O.O.O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H] 5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O [C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)O.[NH4+].O.O.O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 274, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 893462029, 10, -6 } } }, count { heavy-atom 62, atom-chiral 19, atom-chiral-def 19, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers 5 } }