PC-Compounds ::= { { id { id cid 72677190 }, 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 }, element { f, f, f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38 }, aid2 { 28, 31, 39, 21, 56, 22, 27, 36, 12, 13, 19, 14, 17, 22, 16, 20, 49, 22, 30, 55, 12, 13, 14, 15, 40, 41, 42, 43, 44, 45, 16, 18, 17, 21, 46, 20, 23, 24, 47, 48, 25, 50, 51, 26, 52, 28, 29, 27, 53, 27, 54, 32, 31, 57, 34, 35, 33, 33, 58, 59, 37, 60, 38, 61, 62, 63, 64, 39, 65, 39, 66 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 16, bottom 21, below 46, parity any, 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 }, conformers { { x { { 42427, 10, -4 }, { -3134, 10, -4 }, { -76884, 10, -4 }, { -14488, 10, -4 }, { -29867, 10, -4 }, { 55126, 10, -4 }, { 19043, 10, -4 }, { -14606, 10, -4 }, { 9731, 10, -4 }, { -36271, 10, -4 }, { 7578, 10, -4 }, { 5797, 10, -4 }, { 184, 10, -2 }, { -4429, 10, -4 }, { 12392, 10, -4 }, { 3387, 10, -4 }, { -10861, 10, -4 }, { 24686, 10, -4 }, { 18418, 10, -4 }, { 22712, 10, -4 }, { -13213, 10, -4 }, { -27245, 10, -4 }, { 37328, 10, -4 }, { 19054, 10, -4 }, { 32722, 10, -4 }, { 4742, 10, -3 }, { 45134, 10, -4 }, { 3122, 10, -3 }, { 745, 10, -3 }, { -46646, 10, -4 }, { 801, 10, -3 }, { 31782, 10, -4 }, { 20176, 10, -4 }, { -48688, 10, -4 }, { -54819, 10, -4 }, { 5216, 10, -3 }, { -589, 10, -2 }, { -65031, 10, -4 }, { -6707, 10, -3 }, { -2797, 10, -4 }, { 5176, 10, -4 }, { 1492, 10, -3 }, { 2777, 10, -3 }, { -1539, 10, -4 }, { -8546, 10, -4 }, { -1684, 10, -3 }, { 27017, 10, -4 }, { 9583, 10, -4 }, { 5555, 10, -4 }, { -22545, 10, -4 }, { -5039, 10, -4 }, { 39459, 10, -4 }, { 30311, 10, -4 }, { 57132, 10, -4 }, { -35295, 10, -4 }, { -16027, 10, -4 }, { -2099, 10, -4 }, { 41256, 10, -4 }, { 20609, 10, -4 }, { -42515, 10, -4 }, { -53335, 10, -4 }, { 61208, 10, -4 }, { 44283, 10, -4 }, { 49863, 10, -4 }, { -60464, 10, -4 }, { -71398, 10, -4 } }, y { { -35574, 10, -4 }, { -61236, 10, -4 }, { -9161, 10, -4 }, { 48966, 10, -4 }, { -4222, 10, -4 }, { 35711, 10, -4 }, { -15252, 10, -4 }, { 12563, 10, -4 }, { 33749, 10, -4 }, { 12954, 10, -4 }, { 2291, 10, -4 }, { -10826, 10, -4 }, { -555, 10, -3 }, { 6295, 10, -4 }, { 14411, 10, -4 }, { 24478, 10, -4 }, { 25397, 10, -4 }, { 17465, 10, -4 }, { -28933, 10, -4 }, { 29761, 10, -4 }, { 37244, 10, -4 }, { 6234, 10, -4 }, { 1132, 10, -3 }, { -39026, 10, -4 }, { 36128, 10, -4 }, { 17592, 10, -4 }, { 29814, 10, -4 }, { -41824, 10, -4 }, { -45584, 10, -4 }, { 7304, 10, -4 }, { -5494, 10, -3 }, { -51182, 10, -4 }, { -57738, 10, -4 }, { -6496, 10, -4 }, { 1554, 10, -3 }, { 48228, 10, -4 }, { -12058, 10, -4 }, { 9978, 10, -4 }, { -3821, 10, -4 }, { -16878, 10, -4 }, { -9664, 10, -4 }, { -9622, 10, -4 }, { -254, 10, -4 }, { 13647, 10, -4 }, { -2371, 10, -4 }, { 2659, 10, -3 }, { -30744, 10, -4 }, { -30777, 10, -4 }, { 4226, 10, -3 }, { 35989, 10, -4 }, { 38572, 10, -4 }, { 1784, 10, -4 }, { 45612, 10, -4 }, { 12777, 10, -4 }, { 2302, 10, -3 }, { 5636, 10, -3 }, { -43505, 10, -4 }, { -53358, 10, -4 }, { -65023, 10, -4 }, { -13419, 10, -4 }, { 26308, 10, -4 }, { 51467, 10, -4 }, { 47246, 10, -4 }, { 55936, 10, -4 }, { -22805, 10, -4 }, { 16386, 10, -4 } }, z { { -3824, 10, -4 }, { 12214, 10, -4 }, { 24455, 10, -4 }, { -10446, 10, -4 }, { -20416, 10, -4 }, { 21254, 10, -4 }, { -12309, 10, -4 }, { -15616, 10, -4 }, { 3268, 10, -4 }, { -6164, 10, -4 }, { -15626, 10, -4 }, { -749, 10, -3 }, { -23445, 10, -4 }, { -24338, 10, -4 }, { -7097, 10, -4 }, { -4519, 10, -4 }, { -8928, 10, -4 }, { -748, 10, -4 }, { -17322, 10, -4 }, { 5693, 10, -4 }, { -18279, 10, -4 }, { -1442, 10, -3 }, { 448, 10, -4 }, { -6169, 10, -4 }, { 13134, 10, -4 }, { 7861, 10, -4 }, { 14098, 10, -4 }, { 54, 10, -4 }, { -2062, 10, -4 }, { 1662, 10, -4 }, { 827, 10, -3 }, { 10385, 10, -4 }, { 14491, 10, -4 }, { 1621, 10, -4 }, { 9404, 10, -4 }, { 27409, 10, -4 }, { 9324, 10, -4 }, { 17107, 10, -4 }, { 17067, 10, -4 }, { -10662, 10, -4 }, { 3387, 10, -4 }, { -3304, 10, -3 }, { -25435, 10, -4 }, { -31947, 10, -4 }, { -29611, 10, -4 }, { 173, 10, -4 }, { -2392, 10, -3 }, { -23601, 10, -4 }, { 6775, 10, -4 }, { -23876, 10, -4 }, { -25452, 10, -4 }, { -4269, 10, -4 }, { 17773, 10, -4 }, { 8707, 10, -4 }, { -5268, 10, -4 }, { -16571, 10, -4 }, { -6813, 10, -4 }, { 15227, 10, -4 }, { 22533, 10, -4 }, { -397, 10, -3 }, { 9525, 10, -4 }, { 32657, 10, -4 }, { 34957, 10, -4 }, { 19973, 10, -4 }, { 9345, 10, -4 }, { 23135, 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 "0454F74600000001" }, { 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 { 1159523, 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 { 71232, 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 { "10074138 170 17691943266010923144", "10190108 129 18338531775945405692", "10258939 38 16516543079514279806", "11070050 100 18201431523483040256", "11534866 41 18126579031940377995", "12218070 45 17833539476762573937", "12788726 201 16685684024121426566", "13008946 335 18270682107517316912", "14040221 275 18120097440626717130", "14444916 359 18341047515175590140", "14910700 183 18339077223764567033", "15347590 135 18192150387595387586", "15475509 35 18189915144679505335", "17909252 39 18117289046963393219", "18393751 57 18195520609097364457", "19315092 285 18200323113252843171", "19611394 137 18120368762243645978", "21703447 108 18266169548656472077", "21796203 349 18126290744085816878", "22889206 1 18340768144094362827", "22956985 138 18190463766558554678", "24180151 46 17917703583260328928", "244849 19 18116140092088707581", "24893989 43 15147496291179425697", "3178227 256 18341896290717591512", "4353968 344 8716624205395843728", "4616759 239 16749848245722691386", "50742298 180 17030521090162217739", "6376802 137 17686343066527930050", "6679774 75 18189059870719960636", "79837 15 17979348986518670582", "86090 222 18115322097765043442", "9896288 288 17692242359391569578" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74325, 10, -2 }, { 1296, 10, -2 }, { 951, 10, -2 }, { 236, 10, -2 }, { 2411, 10, -2 }, { 1291, 10, -2 }, { 4, 10, -2 }, { -622, 10, -2 }, { 1244, 10, -2 }, { -1471, 10, -2 }, { 476, 10, -2 }, { 23, 10, -2 }, { -11, 10, -1 }, { 42, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1643838, 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 { 4013, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 16, 179, 26, 169, 138, 30, 63, 94, 54, 161, 192, 88, 57, 178, 182, 208, 123, 197, 220, 129, 164, 97, 72, 146, 200, 124, 135, 188, 68, 55, 147, 105, 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"OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "51", "1 -0.19", "10 -0.55", "11 0.16", "12 0.21", "13 0.21", "14 0.3", "15 -0.16", "16 -0.33", "17 0.48", "19 0.41", "2 -0.19", "20 -0.15", "21 0.28", "22 0.69", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.08", "28 0.19", "29 -0.15", "3 -0.19", "30 0.12", "31 0.19", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.28", "37 -0.15", "38 -0.15", "39 0.19", "4 -0.68", "49 0.27", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "7 -0.69", "8 -0.66", "9 0.03" } }, { 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 { 82, 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 { "14", "1 10 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 cation", "1 9 donor", "4 7 11 12 13 rings", "5 9 15 16 18 20 rings", "6 18 20 23 25 26 27 rings", "6 24 28 29 31 32 33 rings", "6 30 34 35 37 38 39 rings", "6 8 11 14 15 16 17 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }