PC-Compounds ::= { { id { id cid 11444904 }, 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 }, element { f, f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 40, 40, 41, 41, 41, 42, 42 }, aid2 { 38, 38, 38, 39, 39, 39, 43, 17, 18, 20, 67, 22, 14, 16, 19, 22, 23, 32, 19, 28, 17, 20, 44, 21, 22, 25, 26, 18, 45, 46, 47, 48, 49, 50, 27, 51, 52, 29, 30, 24, 28, 27, 31, 53, 54, 55, 56, 57, 58, 59, 60, 33, 61, 34, 62, 36, 37, 63, 64, 65, 35, 39, 35, 38, 66, 40, 41, 42, 68, 43, 69, 70, 71, 72, 43, 73 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 17, bottom 20, below 44, 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 }, conformers { { x { { 49682, 10, -4 }, { 28469, 10, -4 }, { 35147, 10, -4 }, { 54939, 10, -4 }, { 5475, 10, -3 }, { 69168, 10, -4 }, { 19357, 10, -4 }, { -82323, 10, -4 }, { -49256, 10, -4 }, { -3291, 10, -4 }, { -55025, 10, -4 }, { -1151, 10, -4 }, { -38302, 10, -4 }, { -59703, 10, -4 }, { 18697, 10, -4 }, { -65138, 10, -4 }, { -72609, 10, -4 }, { -7763, 10, -3 }, { -41519, 10, -4 }, { -61869, 10, -4 }, { 28612, 10, -4 }, { 3808, 10, -4 }, { -1505, 10, -3 }, { -18754, 10, -4 }, { 21544, 10, -4 }, { 20408, 10, -4 }, { -32221, 10, -4 }, { -25117, 10, -4 }, { 37562, 10, -4 }, { 28671, 10, -4 }, { -8833, 10, -4 }, { 6973, 10, -4 }, { 46572, 10, -4 }, { 37681, 10, -4 }, { 46632, 10, -4 }, { -3487, 10, -4 }, { -4656, 10, -4 }, { 37748, 10, -4 }, { 56131, 10, -4 }, { 6036, 10, -4 }, { -7729, 10, -4 }, { 4866, 10, -4 }, { 10212, 10, -4 }, { -52391, 10, -4 }, { -67657, 10, -4 }, { -61296, 10, -4 }, { -70608, 10, -4 }, { -76968, 10, -4 }, { -75709, 10, -4 }, { -85605, 10, -4 }, { -66845, 10, -4 }, { -6783, 10, -3 }, { 15547, 10, -4 }, { 32086, 10, -4 }, { 19116, 10, -4 }, { 12171, 10, -4 }, { 20933, 10, -4 }, { 29677, 10, -4 }, { -35204, 10, -4 }, { -22913, 10, -4 }, { 37806, 10, -4 }, { 21583, 10, -4 }, { 12493, 10, -4 }, { 429, 10, -4 }, { 13777, 10, -4 }, { 5365, 10, -3 }, { -50811, 10, -4 }, { -8823, 10, -4 }, { 10284, 10, -4 }, { -2544, 10, -4 }, { -539, 10, -3 }, { -18456, 10, -4 }, { 8098, 10, -4 } }, y { { -19075, 10, -4 }, { -16312, 10, -4 }, { -29131, 10, -4 }, { 17085, 10, -4 }, { -4585, 10, -4 }, { 5625, 10, -4 }, { -40869, 10, -4 }, { -476, 10, -3 }, { -2363, 10, -4 }, { 24265, 10, -4 }, { 192, 10, -3 }, { 16432, 10, -4 }, { 18527, 10, -4 }, { -8899, 10, -4 }, { 27143, 10, -4 }, { 1156, 10, -3 }, { -14912, 10, -4 }, { 4254, 10, -4 }, { 5551, 10, -4 }, { -3516, 10, -4 }, { 15621, 10, -4 }, { 22493, 10, -4 }, { 12182, 10, -4 }, { -1065, 10, -4 }, { 325, 10, -2 }, { 39325, 10, -4 }, { -4526, 10, -4 }, { 21512, 10, -4 }, { 15989, 10, -4 }, { 4779, 10, -4 }, { -11437, 10, -4 }, { 14177, 10, -4 }, { 5515, 10, -4 }, { -5695, 10, -4 }, { -5327, 10, -4 }, { -18527, 10, -4 }, { -1429, 10, -3 }, { -17289, 10, -4 }, { 5903, 10, -4 }, { -28468, 10, -4 }, { -15757, 10, -4 }, { -24232, 10, -4 }, { -31321, 10, -4 }, { -17053, 10, -4 }, { 18313, 10, -4 }, { 17668, 10, -4 }, { -20339, 10, -4 }, { -22091, 10, -4 }, { -1271, 10, -4 }, { 11465, 10, -4 }, { 6223, 10, -4 }, { -10546, 10, -4 }, { 4145, 10, -3 }, { 3529, 10, -3 }, { 25275, 10, -4 }, { 46429, 10, -4 }, { 37427, 10, -4 }, { 44703, 10, -4 }, { -14803, 10, -4 }, { 32034, 10, -4 }, { 24318, 10, -4 }, { 432, 10, -3 }, { 22945, 10, -4 }, { 1202, 10, -3 }, { 5813, 10, -4 }, { -13498, 10, -4 }, { 945, 10, -4 }, { -9008, 10, -4 }, { -34113, 10, -4 }, { -22257, 10, -4 }, { -5448, 10, -4 }, { -17553, 10, -4 }, { -2648, 10, -3 } }, z { { -28679, 10, -4 }, { -32257, 10, -4 }, { -16011, 10, -4 }, { 25765, 10, -4 }, { 26647, 10, -4 }, { 1397, 10, -3 }, { 15056, 10, -4 }, { 3821, 10, -4 }, { -2482, 10, -3 }, { -17596, 10, -4 }, { 454, 10, -3 }, { 4127, 10, -4 }, { 2433, 10, -4 }, { -4358, 10, -4 }, { -8146, 10, -4 }, { 9052, 10, -4 }, { 132, 10, -3 }, { 13823, 10, -4 }, { 4444, 10, -4 }, { -18543, 10, -4 }, { -604, 10, -3 }, { -7594, 10, -4 }, { 432, 10, -3 }, { 6357, 10, -4 }, { -2247, 10, -3 }, { 1243, 10, -4 }, { 6433, 10, -4 }, { 2424, 10, -4 }, { 4652, 10, -4 }, { -14817, 10, -4 }, { 842, 10, -3 }, { 16156, 10, -4 }, { 6568, 10, -4 }, { -12899, 10, -4 }, { -2206, 10, -4 }, { -2339, 10, -4 }, { 21419, 10, -4 }, { -22279, 10, -4 }, { 18006, 10, -4 }, { -98, 10, -4 }, { -16405, 10, -4 }, { 23659, 10, -4 }, { 12902, 10, -4 }, { -4843, 10, -4 }, { 794, 10, -4 }, { 1731, 10, -3 }, { 10645, 10, -4 }, { -5709, 10, -4 }, { 23102, 10, -4 }, { 15881, 10, -4 }, { -18716, 10, -4 }, { -24457, 10, -4 }, { -24565, 10, -4 }, { -23688, 10, -4 }, { -30345, 10, -4 }, { -221, 10, -4 }, { 11919, 10, -4 }, { -1164, 10, -4 }, { 8289, 10, -4 }, { 889, 10, -4 }, { 1158, 10, -3 }, { -23036, 10, -4 }, { 19169, 10, -4 }, { 24656, 10, -4 }, { 14524, 10, -4 }, { -708, 10, -4 }, { -3383, 10, -3 }, { 29962, 10, -4 }, { -8352, 10, -4 }, { -23544, 10, -4 }, { -19229, 10, -4 }, { -17659, 10, -4 }, { 3378, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00AEA2A800000001" }, { 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 { 1600521, 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 { 50747, 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 { "10675989 125 18338243772623952489", "11991303 11 15864361306710871851", "12156800 1 12185742493659447086", "12608794 3 18116976970375833780", "131258 38 17096077104408920810", "1361 2 18272379658649240462", "15001296 14 18341330089420959127", "15183329 4 18113341925042539469", "15328829 1 18129115454925854353", "16728300 4 17097463451058577362", "19315092 285 16701749237633682998", "20028762 73 18409730685777213299", "21781051 124 17386306375382747499", "21792938 703 17987793142148849135", "21814621 53 17345762876225067753", "22149856 69 17916608509003727739", "23559900 14 18267040486462316604", "24771293 8 18343297097836708600", "3178227 256 18113899381574579513", "4093350 32 17703796881863625571", "4340502 62 17131830988755012844", "513532 50 18341899541870840346", "57527358 35 16843901767294060424", "57527452 28 17530960268685414610", "6036956 94 16965766520436870893", "6669772 16 18261959673031013749", "77296 10 17417823790014187281" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80145, 10, -2 }, { 1651, 10, -2 }, { 382, 10, -2 }, { 256, 10, -2 }, { 249, 10, -1 }, { 19, 10, -2 }, { -89, 10, -2 }, { 27, 10, -2 }, { 239, 10, -2 }, { -353, 10, -2 }, { -15, 10, -2 }, { -315, 10, -2 }, { 94, 10, -2 }, { 59, 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 { 1737336, 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 { 442, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 43, 45, 4, 13, 9, 49, 28, 41, 60, 42, 48, 37, 36, 15, 62, 46, 55, 44, 29, 51, 52, 39, 63, 50, 33, 23, 35, 34, 54, 20, 32, 61, 12, 24, 58, 27, 30, 8, 18, 3, 40, 59, 2, 64, 56, 38, 53, 19, 16, 21, 25, 6, 26, 17, 47, 11, 14, 7, 5, 31, 22, 10 } } } } }, 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 { "48", "1 -0.34", "10 -0.57", "11 -0.84", "12 -0.48", "13 -0.62", "14 0.37", "15 0.2", "16 0.37", "17 0.28", "18 0.28", "19 0.41", "2 -0.34", "20 0.28", "21 -0.14", "22 0.57", "23 0.12", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.34", "30 -0.15", "32 0.3", "33 -0.14", "34 -0.14", "35 -0.15", "36 -0.14", "37 -0.15", "38 1.16", "39 1.16", "4 -0.34", "40 -0.15", "41 0.14", "42 -0.15", "43 0.19", "5 -0.34", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.4", "68 0.15", "69 0.15", "7 -0.19", "73 0.15", "8 -0.56", "9 -0.68" } }, { 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 { 102, 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 { "10", "1 10 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 donor", "3 11 13 19 cation", "3 15 25 26 hydrophobe", "6 13 19 23 24 27 28 rings", "6 21 29 30 33 34 35 rings", "6 31 36 37 40 42 43 rings", "6 8 11 14 16 17 18 rings" } } }, count { heavy-atom 43, 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 1 } } }