PC-Compounds ::= { { id { id cid 68965761 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 42, 43, 43, 44, 44, 45, 45, 46, 46 }, aid2 { 28, 42, 26, 41, 92, 41, 42, 43, 95, 44, 97, 45, 99, 46, 100, 47, 101, 47, 14, 15, 17, 27, 14, 16, 24, 30, 26, 48, 20, 23, 31, 18, 19, 49, 19, 50, 51, 28, 36, 37, 52, 53, 21, 32, 22, 33, 54, 25, 34, 39, 25, 55, 56, 29, 57, 58, 59, 60, 32, 61, 62, 63, 29, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 35, 74, 75, 38, 76, 77, 38, 40, 41, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 43, 44, 93, 45, 94, 46, 96, 47, 98 }, order { single, single, double, single, single, double, double, 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, 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 } }, stereo { tetrahedral { center 12, above 14, top 17, bottom 15, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 24, bottom 16, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 13, bottom 26, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 20, bottom 23, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 18, bottom 19, below 49, parity any, type tetrahedral }, tetrahedral { center 21, above 20, top 33, bottom 22, below 54, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 21, top 25, bottom 34, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 1, top 29, bottom 18, below 64, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 33, top 38, bottom 40, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 6, top 42, bottom 44, below 93, parity clockwise, type tetrahedral }, tetrahedral { center 44, above 7, top 45, bottom 43, below 94, parity counterclockwise, type tetrahedral }, tetrahedral { center 45, above 8, top 44, bottom 46, below 96, parity clockwise, type tetrahedral }, tetrahedral { center 46, above 9, top 45, bottom 47, below 98, 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, 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 }, conformers { { x { { -36349, 10, -4 }, { 17892, 10, -4 }, { 69984, 10, -4 }, { 85697, 10, -4 }, { -26335, 10, -4 }, { -50364, 10, -4 }, { -50995, 10, -4 }, { -7923, 10, -3 }, { -92378, 10, -4 }, { -76982, 10, -4 }, { -98713, 10, -4 }, { 21546, 10, -4 }, { -1258, 10, -4 }, { 11316, 10, -4 }, { 29851, 10, -4 }, { -9232, 10, -4 }, { 13825, 10, -4 }, { -23794, 10, -4 }, { -832, 10, -4 }, { 35305, 10, -4 }, { 47334, 10, -4 }, { 59649, 10, -4 }, { 41837, 10, -4 }, { -10454, 10, -4 }, { 55616, 10, -4 }, { 196, 10, -2 }, { 31632, 10, -4 }, { -23493, 10, -4 }, { -18484, 10, -4 }, { 2712, 10, -4 }, { 20793, 10, -4 }, { 30533, 10, -4 }, { 5091, 10, -3 }, { 70447, 10, -4 }, { 63321, 10, -4 }, { -34135, 10, -4 }, { -29189, 10, -4 }, { 68666, 10, -4 }, { 65925, 10, -4 }, { 59885, 10, -4 }, { 74359, 10, -4 }, { -36313, 10, -4 }, { -50557, 10, -4 }, { -58657, 10, -4 }, { -72697, 10, -4 }, { -81364, 10, -4 }, { -8683, 10, -3 }, { 6642, 10, -4 }, { -10645, 10, -4 }, { 14139, 10, -4 }, { 18614, 10, -4 }, { -1668, 10, -4 }, { -493, 10, -3 }, { 44575, 10, -4 }, { 42813, 10, -4 }, { 39794, 10, -4 }, { -17278, 10, -4 }, { -4824, 10, -4 }, { 55734, 10, -4 }, { 63149, 10, -4 }, { 26749, 10, -4 }, { 37678, 10, -4 }, { 3851, 10, -3 }, { -16582, 10, -4 }, { -26836, 10, -4 }, { -12309, 10, -4 }, { 728, 10, -3 }, { -6121, 10, -4 }, { 9562, 10, -4 }, { 1229, 10, -3 }, { 26293, 10, -4 }, { 16993, 10, -4 }, { 34851, 10, -4 }, { 42171, 10, -4 }, { 52409, 10, -4 }, { 70445, 10, -4 }, { 80469, 10, -4 }, { -44303, 10, -4 }, { -32541, 10, -4 }, { -34162, 10, -4 }, { -39718, 10, -4 }, { -28529, 10, -4 }, { -23789, 10, -4 }, { 7819, 10, -3 }, { 61708, 10, -4 }, { 69803, 10, -4 }, { 74319, 10, -4 }, { 58664, 10, -4 }, { 52377, 10, -4 }, { 68738, 10, -4 }, { 55824, 10, -4 }, { 77016, 10, -4 }, { -55335, 10, -4 }, { -59313, 10, -4 }, { -46394, 10, -4 }, { -71858, 10, -4 }, { -43115, 10, -4 }, { -75926, 10, -4 }, { -87999, 10, -4 }, { -97065, 10, -4 }, { -8057, 10, -3 } }, y { { -2311, 10, -4 }, { -10238, 10, -4 }, { 34218, 10, -4 }, { 2384, 10, -3 }, { 17511, 10, -4 }, { 28815, 10, -4 }, { 2318, 10, -3 }, { 1827, 10, -3 }, { 26637, 10, -4 }, { -5639, 10, -4 }, { 893, 10, -4 }, { -22516, 10, -4 }, { -2438, 10, -3 }, { -15848, 10, -4 }, { -10591, 10, -4 }, { -29431, 10, -4 }, { -31538, 10, -4 }, { -23462, 10, -4 }, { -27761, 10, -4 }, { -751, 10, -4 }, { 7259, 10, -4 }, { -2117, 10, -4 }, { -15743, 10, -4 }, { -1594, 10, -3 }, { -15743, 10, -4 }, { -8907, 10, -4 }, { -31883, 10, -4 }, { -8351, 10, -4 }, { -4948, 10, -4 }, { -36892, 10, -4 }, { -2413, 10, -4 }, { 41, 10, -4 }, { 20251, 10, -4 }, { 5135, 10, -4 }, { 27369, 10, -4 }, { -30437, 10, -4 }, { -263, 10, -2 }, { 20371, 10, -4 }, { -5673, 10, -4 }, { 41979, 10, -4 }, { 28124, 10, -4 }, { 10777, 10, -4 }, { 15757, 10, -4 }, { 15762, 10, -4 }, { 2216, 10, -3 }, { 17759, 10, -4 }, { 3704, 10, -4 }, { -7356, 10, -4 }, { -40292, 10, -4 }, { -42015, 10, -4 }, { -31502, 10, -4 }, { -17539, 10, -4 }, { -34273, 10, -4 }, { 10734, 10, -4 }, { -9484, 10, -4 }, { -25788, 10, -4 }, { -22517, 10, -4 }, { -11338, 10, -4 }, { -23696, 10, -4 }, { -18871, 10, -4 }, { -39368, 10, -4 }, { -37538, 10, -4 }, { -26491, 10, -4 }, { -3844, 10, -4 }, { -2189, 10, -4 }, { 4109, 10, -4 }, { -44622, 10, -4 }, { -41612, 10, -4 }, { -34465, 10, -4 }, { 2329, 10, -4 }, { 5749, 10, -4 }, { -8672, 10, -4 }, { 6557, 10, -4 }, { 26897, 10, -4 }, { 18093, 10, -4 }, { 119, 10, -3 }, { 2953, 10, -4 }, { -26849, 10, -4 }, { -29068, 10, -4 }, { -41255, 10, -4 }, { -23374, 10, -4 }, { -36953, 10, -4 }, { -20589, 10, -4 }, { 2478, 10, -3 }, { 22267, 10, -4 }, { 3015, 10, -4 }, { -12621, 10, -4 }, { -10536, 10, -4 }, { 42495, 10, -4 }, { 47478, 10, -4 }, { 47376, 10, -4 }, { 34786, 10, -4 }, { 9239, 10, -4 }, { 5587, 10, -4 }, { 28179, 10, -4 }, { 33093, 10, -4 }, { 17936, 10, -4 }, { 18312, 10, -4 }, { 22477, 10, -4 }, { 24294, 10, -4 }, { -14708, 10, -4 } }, z { { -1795, 10, -4 }, { 29735, 10, -4 }, { 18659, 10, -4 }, { 5814, 10, -4 }, { -7952, 10, -4 }, { -12923, 10, -4 }, { 15353, 10, -4 }, { 17415, 10, -4 }, { -7992, 10, -4 }, { -4597, 10, -4 }, { -4068, 10, -4 }, { -3094, 10, -4 }, { 11192, 10, -4 }, { 6843, 10, -4 }, { -10247, 10, -4 }, { -1736, 10, -4 }, { -13052, 10, -4 }, { -356, 10, -3 }, { -14673, 10, -4 }, { 404, 10, -4 }, { -4404, 10, -4 }, { -5801, 10, -4 }, { -19081, 10, -4 }, { 20504, 10, -4 }, { -12299, 10, -4 }, { 17659, 10, -4 }, { 4268, 10, -4 }, { -295, 10, -4 }, { 13712, 10, -4 }, { 19394, 10, -4 }, { -19958, 10, -4 }, { 12954, 10, -4 }, { 313, 10, -3 }, { -14343, 10, -4 }, { -29, 10, -2 }, { 5742, 10, -4 }, { -17822, 10, -4 }, { -15548, 10, -4 }, { 7951, 10, -4 }, { -6247, 10, -4 }, { 737, 10, -3 }, { -5704, 10, -4 }, { -7363, 10, -4 }, { 5696, 10, -4 }, { 5224, 10, -4 }, { -665, 10, -3 }, { -4913, 10, -4 }, { 172, 10, -3 }, { -685, 10, -4 }, { -9778, 10, -4 }, { -22899, 10, -4 }, { -18454, 10, -4 }, { -22492, 10, -4 }, { -14455, 10, -4 }, { -28064, 10, -4 }, { -22936, 10, -4 }, { 25958, 10, -4 }, { 28665, 10, -4 }, { -4772, 10, -4 }, { -19641, 10, -4 }, { 10486, 10, -4 }, { -2907, 10, -4 }, { 10833, 10, -4 }, { -7546, 10, -4 }, { 20286, 10, -4 }, { 13074, 10, -4 }, { 13169, 10, -4 }, { 23872, 10, -4 }, { 27566, 10, -4 }, { -14995, 10, -4 }, { -24789, 10, -4 }, { -28092, 10, -4 }, { 20452, 10, -4 }, { 2721, 10, -4 }, { 13765, 10, -4 }, { -24588, 10, -4 }, { -10448, 10, -4 }, { 3721, 10, -4 }, { 16396, 10, -4 }, { 3934, 10, -4 }, { -18748, 10, -4 }, { -203, 10, -2 }, { -25442, 10, -4 }, { -18785, 10, -4 }, { -23844, 10, -4 }, { 13278, 10, -4 }, { 6688, 10, -4 }, { 14552, 10, -4 }, { -14216, 10, -4 }, { -9659, 10, -4 }, { 2387, 10, -4 }, { 25474, 10, -4 }, { -14763, 10, -4 }, { 9726, 10, -4 }, { -21778, 10, -4 }, { 55, 10, -2 }, { 17572, 10, -4 }, { -16118, 10, -4 }, { 17453, 10, -4 }, { -16186, 10, -4 }, { -3556, 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 "041C558100000001" }, { 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 { 1944917, 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 { 11191, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10533779 1 18410846690175267428", "10533779 47 7997686537135637501", "10675989 125 18339928109127209650", "11115154 58 13901904497324574963", "11135609 201 18260826003729052603", "11456790 92 14056713556734232391", "11578080 2 18343018908879101350", "1200032 147 18409451379896176482", "12422481 6 14202215264150291514", "1361 87 12966834793178890781", "13811026 1 18408325501057832166", "13947947 74 18343867710101625745", "14294032 229 18272088365952628567", "14664723 55 18341342149083036080", "15082195 135 17917435294255098746", "15150948 74 18412259558042436889", "15510800 12 9943806672836734908", "15538507 32 18342175583329150681", "15840311 113 18335139761562883310", "16112460 7 18412270519115253824", "16126227 98 18411420626912611321", "16728433 281 17989213612587453073", "16758388 162 18262231128651077482", "16994733 274 18334857246966755507", "17686467 74 18187930621340046031", "19302320 297 18040998475446699996", "19304671 126 18201728323346388764", "19438510 23 18334296483019585346", "21033648 29 18186808006508120122", "23522609 53 17201934626914764345", "23729417 116 17695340770206468551", "24771293 8 18260831497425072445", "25269216 80 17489293240653746079", "27425 322 18334860541011602986", "3918712 181 18336824192128659109", "4112364 45 18187918448553410194", "4258327 124 18411141342427204995", "439807 62 9583519823654327428", "474113 269 10809346672351625097", "5776283 40 18059572537584064281", "6201320 82 18195543695375086620", "6523845 18 17531531958070030014", "6703917 75 17917715691559209991", "9849439 229 18260547831529503402", "9980921 177 18187915150703933336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 90268, 10, -2 }, { 2617, 10, -2 }, { 481, 10, -2 }, { 193, 10, -2 }, { 3463, 10, -2 }, { 65, 10, -2 }, { -54, 10, -2 }, { 323, 10, -1 }, { 301, 10, -2 }, { -228, 10, -2 }, { -23, 10, -2 }, { -1, 10, 0 }, { -63, 10, -2 }, { 85, 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 { 1912428, 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 { 4957, 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, 8, 13, 11, 2, 6, 4, 10, 9, 14, 16, 5, 3, 15, 17, 12, 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 { "33", "1 -0.43", "10 -0.65", "100 0.4", "101 0.5", "11 -0.57", "14 0.06", "15 0.14", "2 -0.57", "20 -0.28", "21 0.14", "26 0.49", "28 0.28", "3 -0.65", "32 -0.14", "35 0.06", "4 -0.57", "41 0.66", "42 0.66", "43 0.34", "44 0.28", "45 0.28", "46 0.34", "47 0.66", "5 -0.57", "6 -0.68", "7 -0.68", "73 0.15", "8 -0.68", "9 -0.68", "92 0.5", "95 0.4", "97 0.4", "99 0.4" } }, { 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 { 104, 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 { "22", "1 10 acceptor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "3 10 11 47 anion", "3 18 36 37 hydrophobe", "3 3 4 41 anion", "6 12 13 14 16 17 19 rings", "6 12 14 15 20 26 32 rings", "6 13 16 18 24 28 29 rings", "6 15 20 21 22 23 25 rings", "6 21 22 33 34 35 38 rings" } } }, count { heavy-atom 47, atom-chiral 13, atom-chiral-def 12, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }