PC-Compounds ::= { { id { id cid 49786995 }, 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 }, element { s, o, 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, 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, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 2, 3, 5, 13, 12, 8, 10, 12, 15, 38, 14, 29, 9, 12, 31, 11, 32, 33, 11, 34, 35, 36, 37, 14, 16, 18, 17, 21, 20, 39, 19, 23, 22, 26, 24, 25, 40, 22, 41, 27, 42, 43, 28, 44, 45, 46, 47, 48, 49, 50, 30, 51, 28, 52, 53, 30, 54, 55 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 31, 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 }, conformers { { x { { -14329, 10, -4 }, { -363, 10, -3 }, { -19299, 10, -4 }, { 12099, 10, -4 }, { -10361, 10, -4 }, { 1865, 10, -3 }, { -138, 10, -2 }, { 2646, 10, -4 }, { -314, 10, -4 }, { -2083, 10, -3 }, { -13025, 10, -4 }, { 11597, 10, -4 }, { -28059, 10, -4 }, { -26167, 10, -4 }, { 28042, 10, -4 }, { -40746, 10, -4 }, { 38561, 10, -4 }, { -37501, 10, -4 }, { 40268, 10, -4 }, { -51863, 10, -4 }, { 26677, 10, -4 }, { -50263, 10, -4 }, { 47717, 10, -4 }, { 53519, 10, -4 }, { 39097, 10, -4 }, { -35602, 10, -4 }, { 35833, 10, -4 }, { 46352, 10, -4 }, { -12399, 10, -4 }, { -22871, 10, -4 }, { 6808, 10, -4 }, { 782, 10, -3 }, { -235, 10, -3 }, { -2812, 10, -3 }, { -25952, 10, -4 }, { -10726, 10, -4 }, { -18511, 10, -4 }, { 1769, 10, -3 }, { -42283, 10, -4 }, { 32644, 10, -4 }, { -61743, 10, -4 }, { 18445, 10, -4 }, { -59034, 10, -4 }, { 55993, 10, -4 }, { 62225, 10, -4 }, { 54362, 10, -4 }, { 54082, 10, -4 }, { 47143, 10, -4 }, { 39568, 10, -4 }, { 29551, 10, -4 }, { -4404, 10, -3 }, { 34729, 10, -4 }, { 53469, 10, -4 }, { -2223, 10, -4 }, { -21222, 10, -4 } }, y { { -12703, 10, -4 }, { -4511, 10, -4 }, { -24132, 10, -4 }, { -12674, 10, -4 }, { -17542, 10, -4 }, { -7302, 10, -4 }, { 14143, 10, -4 }, { -24474, 10, -4 }, { -35979, 10, -4 }, { -24698, 10, -4 }, { -31671, 10, -4 }, { -14187, 10, -4 }, { -2059, 10, -4 }, { 10241, 10, -4 }, { 3114, 10, -4 }, { -6423, 10, -4 }, { 4961, 10, -4 }, { 18308, 10, -4 }, { -3969, 10, -4 }, { 1572, 10, -4 }, { 11596, 10, -4 }, { 1392, 10, -3 }, { 15289, 10, -4 }, { -11792, 10, -4 }, { 3678, 10, -4 }, { 30693, 10, -4 }, { 21925, 10, -4 }, { 2377, 10, -3 }, { 26167, 10, -4 }, { 3474, 10, -3 }, { -28449, 10, -4 }, { -38231, 10, -4 }, { -45087, 10, -4 }, { -17717, 10, -4 }, { -32086, 10, -4 }, { -24648, 10, -4 }, { -40107, 10, -4 }, { -10876, 10, -4 }, { -1602, 10, -3 }, { -11752, 10, -4 }, { -1784, 10, -4 }, { 10681, 10, -4 }, { 20101, 10, -4 }, { 16941, 10, -4 }, { -5182, 10, -4 }, { -17525, 10, -4 }, { -18856, 10, -4 }, { 10999, 10, -4 }, { -3254, 10, -4 }, { 9027, 10, -4 }, { 37254, 10, -4 }, { 28579, 10, -4 }, { 31824, 10, -4 }, { 28796, 10, -4 }, { 44281, 10, -4 } }, z { { 1228, 10, -3 }, { 17666, 10, -4 }, { 19713, 10, -4 }, { -23887, 10, -4 }, { -3534, 10, -4 }, { -1935, 10, -4 }, { -84, 10, -3 }, { -5667, 10, -4 }, { -15223, 10, -4 }, { -11333, 10, -4 }, { -22347, 10, -4 }, { -11724, 10, -4 }, { 9024, 10, -4 }, { 2784, 10, -4 }, { -3807, 10, -4 }, { 12917, 10, -4 }, { 5163, 10, -4 }, { 447, 10, -4 }, { 17023, 10, -4 }, { 10583, 10, -4 }, { -14797, 10, -4 }, { 4358, 10, -4 }, { 3145, 10, -4 }, { 16609, 10, -4 }, { 3033, 10, -3 }, { -5832, 10, -4 }, { -16816, 10, -4 }, { -7846, 10, -4 }, { -6876, 10, -4 }, { -9577, 10, -4 }, { 365, 10, -3 }, { -22189, 10, -4 }, { -9451, 10, -4 }, { -15524, 10, -4 }, { -5078, 10, -4 }, { -30441, 10, -4 }, { -26631, 10, -4 }, { 7496, 10, -4 }, { 17756, 10, -4 }, { 17537, 10, -4 }, { 13582, 10, -4 }, { -21814, 10, -4 }, { 2576, 10, -4 }, { 9986, 10, -4 }, { 17283, 10, -4 }, { 7308, 10, -4 }, { 24965, 10, -4 }, { 31601, 10, -4 }, { 38801, 10, -4 }, { 30905, 10, -4 }, { -7841, 10, -4 }, { -25329, 10, -4 }, { -9409, 10, -4 }, { -9572, 10, -4 }, { -14442, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "02F7B07300000001" }, { 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 { 83304, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 508, 10, -1 } }, { 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 18197197338644204771", "10165383 225 17916325942150164456", "10764073 3 17175726555311082602", "10871710 139 18050860114703211220", "11595378 159 18266176313225000074", "12107698 1 18186522068764788714", "12156800 1 16619757624415189631", "12160290 23 17844814887059702886", "12422481 6 18335139731070649169", "12467345 10 17749105582769815176", "12633257 1 17822853048664598612", "12788726 201 18194955477495176926", "13402501 40 18411149038624003565", "13583140 156 17386832942219700246", "13642711 20 16487254386998147215", "13726171 33 18193302825625344456", "14251764 3 17916852548275255496", "14251764 38 18263927631288754209", "14468879 13 18338533987927156339", "14840074 17 18265910214310395565", "14932701 244 16413478316795226141", "14950920 106 17603578651590918994", "15403338 16 17385434423680238705", "20511986 3 18041834138057823124", "20715895 44 17825380778984927781", "21033648 29 18057018256619969352", "21756936 100 17972329675092336404", "22149856 69 18199209321402269977", "23559900 14 17978238162337037709", "23598288 3 18335129929897218246", "3298306 158 18341331089589234425", "3680242 22 17968107382426795041", "469060 322 18054796341078504975", "474144 1 17170985783010058189", "5252454 2 18059870479475585834", "57527293 21 18265637501114727907", "6287921 2 18053968159693087293", "7808743 9 18198630015501390740", "9862522 239 18340195332721683647" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58868, 10, -2 }, { 1048, 10, -2 }, { 41, 10, -1 }, { 228, 10, -2 }, { 445, 10, -2 }, { 5, 10, -1 }, { -53, 10, -2 }, { -62, 10, -1 }, { -472, 10, -2 }, { -227, 10, -2 }, { 273, 10, -2 }, { 174, 10, -2 }, { 11, 10, -1 }, { -66, 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 { 1265935, 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 { 3255, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 194, 113, 25, 6, 175, 52, 167, 44, 171, 172, 178, 22, 37, 16, 77, 147, 137, 154, 180, 35, 41, 157, 146, 55, 184, 202, 26, 93, 122, 183, 109, 182, 29, 69, 190, 191, 48, 125, 169, 193, 11, 134, 128, 170, 123, 9, 17, 64, 14, 143, 42, 82, 56, 197, 13, 60, 71, 187, 142, 50, 185, 74, 141, 105, 4, 148, 159, 39, 99, 189, 119, 181, 136, 43, 7, 166, 102, 115, 145, 97, 27, 112, 203, 135, 18, 10, 163, 63, 103, 201, 196, 3, 79, 204, 162, 131, 75, 110, 91, 58, 210, 76, 173, 34, 88, 46, 161, 106, 32, 151, 156, 95, 86, 117, 195, 205, 168, 165, 138, 152, 31, 127, 188, 121, 51, 89, 207, 87, 67, 15, 198, 209, 158, 124, 94, 19, 176, 96, 129, 120, 20, 73, 101, 116, 24, 132, 153, 149, 104, 85, 139, 211, 111, 38, 59, 164, 47, 33, 192, 68, 208, 130, 78, 54, 155, 177, 98, 206, 30, 45, 114, 199, 144, 80, 92, 107, 61, 160, 186, 81, 49, 179, 65, 36, 72, 21, 40, 28, 23, 84, 174, 126, 150, 62, 118, 90, 57, 8, 12, 83, 2, 70, 53, 100, 140, 66, 133, 5, 108, 200 } } } } }, 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 { "36", "1 1.45", "10 0.36", "12 0.57", "13 -0.01", "14 0.31", "15 0.12", "16 -0.15", "17 -0.14", "19 0.14", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.65", "30 -0.15", "38 0.37", "39 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.85", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.55", "7 -0.62", "8 0.42" } }, { 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 { 7, 10, 0 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "3 19 24 25 hydrophobe", "5 5 8 9 10 11 rings", "6 13 14 16 18 20 22 rings", "6 15 17 21 23 27 28 rings", "6 7 14 18 26 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }