PC-Compound ::= { id { id cid 16150658 }, 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, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150 }, element { o, o, o, o, o, o, o, o, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 57, 58, 61, 62, 65, 66, 69, 71, 71, 71, 72, 72, 72, 73, 73, 74, 74, 75, 76, 77, 77, 78, 78, 79, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90, 91, 92, 93, 93, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 98, 98, 99, 99, 100, 100, 103, 103, 104, 104, 105, 105, 106, 106, 107, 108, 109, 111, 111, 111, 112, 112, 112 }, aid2 { 54, 79, 53, 80, 79, 80, 101, 112, 102, 111, 101, 102, 12, 15, 16, 53, 11, 13, 14, 54, 19, 20, 71, 17, 18, 72, 21, 25, 22, 26, 23, 27, 24, 28, 32, 36, 31, 35, 30, 34, 29, 33, 22, 40, 39, 24, 38, 37, 29, 44, 30, 43, 31, 42, 32, 41, 45, 46, 47, 48, 34, 49, 50, 36, 51, 52, 55, 60, 56, 59, 55, 58, 56, 57, 60, 64, 59, 63, 58, 62, 57, 61, 61, 68, 62, 67, 63, 66, 64, 65, 68, 69, 67, 70, 66, 69, 65, 70, 76, 114, 75, 113, 56, 59, 60, 63, 64, 67, 68, 70, 74, 115, 116, 73, 117, 118, 76, 78, 75, 77, 120, 119, 81, 83, 82, 84, 85, 86, 88, 121, 87, 122, 90, 123, 89, 124, 93, 125, 126, 94, 127, 128, 91, 130, 92, 129, 91, 132, 92, 131, 95, 96, 98, 100, 97, 99, 102, 133, 134, 101, 135, 136, 104, 138, 103, 137, 106, 140, 105, 139, 107, 142, 108, 141, 107, 144, 108, 143, 110, 109, 110, 148, 149, 150, 145, 146, 147 }, order { single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, single, double, single, double, single, double, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, triple, single, single, single, single, single, single } }, stereo { tetrahedral { center 53, above 2, top 9, bottom 76, below 114, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 1, top 10, bottom 75, below 113, 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, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150 }, conformers { { x { { 76941, 10, -4 }, { 6897, 10, -3 }, { 7422, 10, -3 }, { 61955, 10, -4 }, { 145565, 10, -4 }, { 57512, 10, -4 }, { 140466, 10, -4 }, { 66677, 10, -4 }, { 74528, 10, -4 }, { 84713, 10, -4 }, { 9427, 10, -3 }, { 65868, 10, -4 }, { 75755, 10, -4 }, { 122061, 10, -4 }, { 74688, 10, -4 }, { 83188, 10, -4 }, { 65868, 10, -4 }, { 56768, 10, -4 }, { 103187, 10, -4 }, { 2, 10, 0 }, { 93571, 10, -4 }, { 101628, 10, -4 }, { 84569, 10, -4 }, { 92127, 10, -4 }, { 64282, 10, -4 }, { 116128, 10, -4 }, { 65708, 10, -4 }, { 83188, 10, -4 }, { 33341, 10, -4 }, { 113941, 10, -4 }, { 56687, 10, -4 }, { 74528, 10, -4 }, { 41072, 10, -4 }, { 50496, 10, -4 }, { 509, 10, -2 }, { 56768, 10, -4 }, { 101188, 10, -4 }, { 91273, 10, -4 }, { 114185, 10, -4 }, { 83569, 10, -4 }, { 92127, 10, -4 }, { 7316, 10, -3 }, { 106105, 10, -4 }, { 63247, 10, -4 }, { 26499, 10, -4 }, { 80811, 10, -4 }, { 46378, 10, -4 }, { 74688, 10, -4 }, { 34691, 10, -4 }, { 60705, 10, -4 }, { 41752, 10, -4 }, { 56687, 10, -4 }, { 76586, 10, -4 }, { 82484, 10, -4 }, { 106548, 10, -4 }, { 103028, 10, -4 }, { 75743, 10, -4 }, { 10855, 10, -3 }, { 8566, 10, -3 }, { 101188, 10, -4 }, { 51411, 10, -4 }, { 96163, 10, -4 }, { 43306, 10, -4 }, { 88115, 10, -4 }, { 65708, 10, -4 }, { 39744, 10, -4 }, { 70657, 10, -4 }, { 29729, 10, -4 }, { 38954, 10, -4 }, { 46553, 10, -4 }, { 101598, 10, -4 }, { 51754, 10, -4 }, { 50723, 10, -4 }, { 99369, 10, -4 }, { 89812, 10, -4 }, { 63928, 10, -4 }, { 106697, 10, -4 }, { 50384, 10, -4 }, { 69414, 10, -4 }, { 60058, 10, -4 }, { 104468, 10, -4 }, { 58869, 10, -4 }, { 116254, 10, -4 }, { 41558, 10, -4 }, { 60552, 10, -4 }, { 5062, 10, -3 }, { 58531, 10, -4 }, { 111796, 10, -4 }, { 41219, 10, -4 }, { 123582, 10, -4 }, { 49705, 10, -4 }, { 121352, 10, -4 }, { 51121, 10, -4 }, { 4147, 10, -3 }, { 49366, 10, -4 }, { 12868, 10, -3 }, { 39152, 10, -4 }, { 4595, 10, -3 }, { 33398, 10, -4 }, { 41935, 10, -4 }, { 138237, 10, -4 }, { 57852, 10, -4 }, { 37349, 10, -4 }, { 32506, 10, -4 }, { 33788, 10, -4 }, { 27102, 10, -4 }, { 27382, 10, -4 }, { 23125, 10, -4 }, { 2181, 10, -3 }, { 23271, 10, -4 }, { 65998, 10, -4 }, { 155122, 10, -4 }, { 83313, 10, -4 }, { 77734, 10, -4 }, { 10731, 10, -3 }, { 104964, 10, -4 }, { 50303, 10, -4 }, { 45576, 10, -4 }, { 64137, 10, -4 }, { 8843, 10, -3 }, { 98542, 10, -4 }, { 6434, 10, -3 }, { 117636, 10, -4 }, { 36297, 10, -4 }, { 58331, 10, -4 }, { 59281, 10, -4 }, { 5342, 10, -3 }, { 51264, 10, -4 }, { 110414, 10, -4 }, { 63792, 10, -4 }, { 129507, 10, -4 }, { 35748, 10, -4 }, { 433, 10, -2 }, { 47049, 10, -4 }, { 123737, 10, -4 }, { 131507, 10, -4 }, { 50302, 10, -4 }, { 44646, 10, -4 }, { 39616, 10, -4 }, { 29433, 10, -4 }, { 35975, 10, -4 }, { 39082, 10, -4 }, { 21923, 10, -4 }, { 29898, 10, -4 }, { 156947, 10, -4 }, { 161047, 10, -4 }, { 153297, 10, -4 }, { 62718, 10, -4 }, { 71259, 10, -4 }, { 69278, 10, -4 } }, y { { -41641, 10, -4 }, { 9278, 10, -4 }, { -56118, 10, -4 }, { 22231, 10, -4 }, { -68931, 10, -4 }, { -5245, 10, -3 }, { -52378, 10, -4 }, { -37753, 10, -4 }, { 18796, 10, -4 }, { -24242, 10, -4 }, { -21298, 10, -4 }, { 23796, 10, -4 }, { -33558, 10, -4 }, { 39984, 10, -4 }, { 838, 10, -3 }, { 23796, 10, -4 }, { 33796, 10, -4 }, { 18727, 10, -4 }, { 60643, 10, -4 }, { 22475, 10, -4 }, { -11099, 10, -4 }, { -4702, 10, -4 }, { 7309, 10, -4 }, { 18449, 10, -4 }, { -28529, 10, -4 }, { 48611, 10, -4 }, { 3103, 10, -4 }, { 33796, 10, -4 }, { -8129, 10, -4 }, { 58924, 10, -4 }, { 8311, 10, -4 }, { 38796, 10, -4 }, { 64366, 10, -4 }, { 68931, 10, -4 }, { 30843, 10, -4 }, { 38864, 10, -4 }, { 23587, 10, -4 }, { -739, 10, -4 }, { 21861, 10, -4 }, { -13506, 10, -4 }, { 39142, 10, -4 }, { -4259, 10, -4 }, { 51641, 10, -4 }, { -16045, 10, -4 }, { 4046, 10, -4 }, { 65333, 10, -4 }, { 8074, 10, -4 }, { 49211, 10, -4 }, { 3536, 10, -3 }, { 66607, 10, -4 }, { 26083, 10, -4 }, { 4928, 10, -3 }, { 3688, 10, -4 }, { -33991, 10, -4 }, { 14778, 10, -4 }, { 5085, 10, -4 }, { -14097, 10, -4 }, { 41455, 10, -4 }, { -6248, 10, -4 }, { 34004, 10, -4 }, { -11587, 10, -4 }, { 54939, 10, -4 }, { -1878, 10, -4 }, { 48234, 10, -4 }, { 54488, 10, -4 }, { 15968, 10, -4 }, { 63534, 10, -4 }, { 13777, 10, -4 }, { 4472, 10, -3 }, { 5193, 10, -3 }, { -28103, 10, -4 }, { 18024, 10, -4 }, { 2812, 10, -4 }, { -37852, 10, -4 }, { -40795, 10, -4 }, { -4812, 10, -4 }, { -44656, 10, -4 }, { -7183, 10, -4 }, { -47349, 10, -4 }, { 12413, 10, -4 }, { -54404, 10, -4 }, { -12474, 10, -4 }, { -41712, 10, -4 }, { -11886, 10, -4 }, { -50623, 10, -4 }, { 12822, 10, -4 }, { -22468, 10, -4 }, { -61209, 10, -4 }, { -2188, 10, -3 }, { -48517, 10, -4 }, { -27171, 10, -4 }, { -58265, 10, -4 }, { -51181, 10, -4 }, { 10471, 10, -4 }, { -37165, 10, -4 }, { -6507, 10, -3 }, { 771, 10, -4 }, { -42653, 10, -4 }, { 5561, 10, -4 }, { -48973, 10, -4 }, { -62126, 10, -4 }, { -42456, 10, -4 }, { -37604, 10, -4 }, { -6665, 10, -4 }, { -4419, 10, -3 }, { -1482, 10, -4 }, { -37246, 10, -4 }, { -10051, 10, -4 }, { -19407, 10, -4 }, { -2874, 10, -3 }, { -57741, 10, -4 }, { -65987, 10, -4 }, { -4245, 10, -3 }, { -4735, 10, -4 }, { -30514, 10, -4 }, { -22896, 10, -4 }, { 24052, 10, -4 }, { 17502, 10, -4 }, { -11009, 10, -4 }, { -46839, 10, -4 }, { -5623, 10, -3 }, { -9557, 10, -4 }, { -35668, 10, -4 }, { -8605, 10, -4 }, { -56412, 10, -4 }, { -44555, 10, -4 }, { 18354, 10, -4 }, { 6656, 10, -4 }, { -67253, 10, -4 }, { -25748, 10, -4 }, { -46692, 10, -4 }, { -24796, 10, -4 }, { -35882, 10, -4 }, { -42916, 10, -4 }, { -68812, 10, -4 }, { -70588, 10, -4 }, { -38238, 10, -4 }, { -2103, 10, -4 }, { -54723, 10, -4 }, { 10328, 10, -4 }, { -11803, 10, -4 }, { -31651, 10, -4 }, { 1926, 10, -4 }, { -49018, 10, -4 }, { -71912, 10, -4 }, { -64162, 10, -4 }, { -60062, 10, -4 }, { -63002, 10, -4 }, { -61022, 10, -4 }, { -5248, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 55, 57, 58, 61, 62, 65, 66, 69, 77, 77, 78, 78, 81, 82, 83, 84, 87, 88, 89, 90, 93, 93, 94, 94, 97, 98, 99, 100, 103, 104, 105, 106 }, aid2 { 21, 25, 22, 26, 23, 27, 24, 28, 32, 36, 31, 35, 30, 34, 29, 33, 22, 40, 39, 24, 38, 37, 29, 44, 30, 43, 31, 42, 32, 41, 45, 46, 47, 48, 34, 49, 50, 36, 51, 52, 55, 60, 56, 59, 55, 58, 56, 57, 60, 64, 59, 63, 58, 62, 57, 61, 61, 68, 62, 67, 63, 66, 64, 65, 68, 69, 67, 70, 66, 69, 65, 70, 114, 113, 56, 59, 60, 63, 64, 67, 68, 70, 81, 83, 82, 84, 88, 87, 90, 89, 91, 92, 91, 92, 98, 100, 97, 99, 104, 103, 106, 105, 107, 108, 107, 108 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 0 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 439, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07C3C00000000000000000000000000000183060C183060C1 830000000000815400001A00000000000E14A098023208C0000400C81220D20808020000200000 08880100008808243280351082300024C00108A80788C8F08FC000020000100000800004000020 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C104H38O8/c1-109-41(105)21-33-13-17-35(18-14-33)37- 25-39-103-97-85-69-51-53-67-49-47-61-45-46-62-48-50-64(46)80-79(63(45)49)95-83 (67)87-71(53)57-55(69)73-59-60-74-56-58-72-54(52-66(48)82(86(70(52)56)98(103)9 0(74)89(73)97)94-78(62)77(61)93(81(85)65(47)51)101(94,103)27-37)68(50)84-88(72 )100-92(76(58)60)91(75(57)59)99(87)104(100)40(26-38(28-102(95,104)96(80)84)36- 19-15-34(16-20-36)22-42(106)110-2)112-44(108)24-32-11-7-30(8-12-32)4-3-29-5-9- 31(10-6-29)23-43(107)111-39/h5-20,25-26,39-40H,21-24,27-28H2,1-2H3/t39-,40-,10 1?,102?,103?,104?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "FCVLQBJVLMFCJE-TXSKVKOFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 213, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1415260023, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C104H38O8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 141540972, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC(=O)CC1=CC=C(C=C1)C2=CC3C45C6=C7C8=C9C1=C%10C%11=C%12C%13 =C%14C(=C%118)C7=C7C4(C2)C2=C4C8=C%11C%15=C%16C%17=C8C8=C2C7=C%14C2=C8C%17=C7C (=C%132)C2=C%12C%10=C8C%10=C1C1=C%12C%13=C(C6=C19)C5=C4C%11=C%13C1=C%15C4=C(C% 10=C%121)C81C2(C7=C%164)CC(=CC1OC(=O)CC1=CC=C(C=C1)C#CC1=CC=C(CC(=O)O3)C=C1)C1 =CC=C(C=C1)CC(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC(=O)CC1=CC=C(C=C1)C2=C[C@@H]3C45C6=C7C8=C9C1=C%10C%11=C%1 2C%13=C%14C(=C%118)C7=C7C4(C2)C2=C4C8=C%11C%15=C%16C%17=C8C8=C2C7=C%14C2=C8C%1 7=C7C(=C%132)C2=C%12C%10=C8C%10=C1C1=C%12C%13=C(C6=C19)C5=C4C%11=C%13C1=C%15C4 =C(C%10=C%121)C81C2(C7=C%164)CC(=C[C@H]1OC(=O)CC1=CC=C(C=C1)C#CC1=CC=C(CC(=O)O 3)C=C1)C1=CC=C(C=C1)CC(=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 1414256668, 10, -6 } } }, count { heavy-atom 112, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }