PC-Compounds ::= { { id { id cid 53316205 }, 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 }, element { f, f, f, f, o, 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, 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, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 38, 39, 39, 40, 40, 40 }, aid2 { 29, 29, 29, 37, 21, 40, 21, 34, 39, 36, 39, 13, 15, 16, 12, 15, 15, 20, 44, 14, 17, 41, 14, 19, 21, 18, 42, 43, 24, 25, 22, 26, 45, 46, 47, 23, 48, 49, 27, 29, 28, 33, 30, 50, 31, 51, 32, 52, 35, 53, 34, 54, 37, 55, 37, 56, 35, 57, 38, 58, 36, 59, 38, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 17, below 41, 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 }, conformers { { x { { -3987, 10, -3 }, { -54521, 10, -4 }, { -38155, 10, -4 }, { 44356, 10, -4 }, { 3938, 10, -3 }, { 45579, 10, -4 }, { 3, 10, -2 }, { -20734, 10, -4 }, { 271, 10, -4 }, { 9741, 10, -4 }, { -13, 10, -1 }, { 23217, 10, -4 }, { 12938, 10, -4 }, { 24056, 10, -4 }, { -462, 10, -4 }, { -11938, 10, -4 }, { 28911, 10, -4 }, { -19032, 10, -4 }, { 13284, 10, -4 }, { -15037, 10, -4 }, { 37668, 10, -4 }, { -32921, 10, -4 }, { -16908, 10, -4 }, { 20622, 10, -4 }, { 42416, 10, -4 }, { -11517, 10, -4 }, { -39294, 10, -4 }, { -646, 10, -3 }, { -41179, 10, -4 }, { 25836, 10, -4 }, { 47632, 10, -4 }, { -17892, 10, -4 }, { -29179, 10, -4 }, { -8657, 10, -4 }, { -3178, 10, -3 }, { -20668, 10, -4 }, { 39342, 10, -4 }, { -31144, 10, -4 }, { -7422, 10, -4 }, { 5222, 10, -3 }, { 2928, 10, -3 }, { -10018, 10, -4 }, { -18012, 10, -4 }, { -21154, 10, -4 }, { 6287, 10, -4 }, { 10777, 10, -4 }, { 23057, 10, -4 }, { -7027, 10, -4 }, { -24103, 10, -4 }, { 10059, 10, -4 }, { 48993, 10, -4 }, { -682, 10, -4 }, { -50098, 10, -4 }, { 3063, 10, -4 }, { 19371, 10, -4 }, { 58145, 10, -4 }, { -1203, 10, -3 }, { -37272, 10, -4 }, { -36738, 10, -4 }, { -40585, 10, -4 }, { -8168, 10, -4 }, { -2164, 10, -4 }, { 53909, 10, -4 }, { 60079, 10, -4 }, { 52363, 10, -4 } }, y { { -26733, 10, -4 }, { -26646, 10, -4 }, { -40961, 10, -4 }, { 32812, 10, -4 }, { -28424, 10, -4 }, { -27106, 10, -4 }, { 48082, 10, -4 }, { 51614, 10, -4 }, { -21398, 10, -4 }, { -2374, 10, -4 }, { -5771, 10, -4 }, { -6339, 10, -4 }, { -27321, 10, -4 }, { -20322, 10, -4 }, { -9638, 10, -4 }, { -27528, 10, -4 }, { 4206, 10, -4 }, { -17921, 10, -4 }, { -41499, 10, -4 }, { 5817, 10, -4 }, { -25659, 10, -4 }, { -1815, 10, -3 }, { 17982, 10, -4 }, { 10454, 10, -4 }, { 7621, 10, -4 }, { -8694, 10, -4 }, { -9149, 10, -4 }, { 27144, 10, -4 }, { -27935, 10, -4 }, { 20119, 10, -4 }, { 17287, 10, -4 }, { 307, 10, -4 }, { 20043, 10, -4 }, { 38163, 10, -4 }, { 8, 10, -3 }, { 40179, 10, -4 }, { 23536, 10, -4 }, { 31287, 10, -4 }, { 5657, 10, -3 }, { -33734, 10, -4 }, { -6269, 10, -4 }, { -3645, 10, -3 }, { -30933, 10, -4 }, { -11566, 10, -4 }, { -47857, 10, -4 }, { -41739, 10, -4 }, { -46266, 10, -4 }, { 7313, 10, -4 }, { 4431, 10, -4 }, { 8193, 10, -4 }, { 2858, 10, -4 }, { -8655, 10, -4 }, { -9137, 10, -4 }, { 25751, 10, -4 }, { 25027, 10, -4 }, { 19951, 10, -4 }, { 7407, 10, -4 }, { 12869, 10, -4 }, { 7078, 10, -4 }, { 32902, 10, -4 }, { 66521, 10, -4 }, { 57451, 10, -4 }, { -43222, 10, -4 }, { -26527, 10, -4 }, { -35547, 10, -4 } }, z { { -11363, 10, -4 }, { 4703, 10, -4 }, { 4915, 10, -4 }, { 22016, 10, -4 }, { 7976, 10, -4 }, { -14291, 10, -4 }, { -5335, 10, -4 }, { 5883, 10, -4 }, { -5995, 10, -4 }, { -17312, 10, -4 }, { -17919, 10, -4 }, { -1282, 10, -3 }, { -389, 10, -3 }, { -7044, 10, -4 }, { -13722, 10, -4 }, { -542, 10, -4 }, { -3441, 10, -4 }, { 8592, 10, -4 }, { 1345, 10, -4 }, { -25978, 10, -4 }, { -517, 10, -3 }, { 9857, 10, -4 }, { -17341, 10, -4 }, { 5877, 10, -4 }, { -4158, 10, -4 }, { 15867, 10, -4 }, { 18396, 10, -4 }, { -15911, 10, -4 }, { 2171, 10, -4 }, { 14475, 10, -4 }, { 444, 10, -3 }, { 24407, 10, -4 }, { -10795, 10, -4 }, { -7902, 10, -4 }, { 25671, 10, -4 }, { -1496, 10, -4 }, { 13756, 10, -4 }, { -2744, 10, -4 }, { 3402, 10, -4 }, { 11421, 10, -4 }, { -21986, 10, -4 }, { 5493, 10, -4 }, { -8966, 10, -4 }, { -16293, 10, -4 }, { -4195, 10, -4 }, { 11998, 10, -4 }, { 146, 10, -4 }, { -33326, 10, -4 }, { -32009, 10, -4 }, { 6538, 10, -4 }, { -11378, 10, -4 }, { 15642, 10, -4 }, { 19543, 10, -4 }, { -2091, 10, -3 }, { 2169, 10, -3 }, { 3883, 10, -4 }, { 3017, 10, -3 }, { -11931, 10, -4 }, { 32335, 10, -4 }, { 2332, 10, -4 }, { -1133, 10, -4 }, { 12979, 10, -4 }, { 6239, 10, -4 }, { 8965, 10, -4 }, { 22201, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8A6D00000001" }, { 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 { 1122428, 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 { 50903, 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 { "10006869 2 18340474621755518871", "11445158 3 16270550480728349028", "11578080 2 18411419501467461099", "12156800 1 17681794636522157041", "13140716 1 18336536128081344550", "13692114 37 18048029671832850121", "14020679 6 17691408512212273656", "14725015 67 17907002985543406633", "15444296 121 17976540512605872030", "15968369 153 18200573840205266452", "17974551 9 18048317739209671180", "17980427 23 17913791658696503747", "19319366 153 17113253339364941404", "20764821 26 18335426720590247468", "3380486 145 18336000726375077377", "3459 110 18411705352699640490", "469060 322 17983554579829340281", "56638632 10 17694213770222929805", "6004065 56 17977656834430300439", "9981440 41 18051654915971854720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75567, 10, -2 }, { 898, 10, -2 }, { 737, 10, -2 }, { 213, 10, -2 }, { 726, 10, -2 }, { 498, 10, -2 }, { 31, 10, -2 }, { -352, 10, -2 }, { 232, 10, -2 }, { -436, 10, -2 }, { 123, 10, -2 }, { -75, 10, -2 }, { 29, 10, -2 }, { 239, 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 { 1664527, 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 { 4067, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 163, 81, 133, 52, 137, 138, 168, 186, 110, 130, 63, 72, 17, 200, 162, 55, 146, 177, 54, 78, 118, 32, 51, 202, 204, 128, 87, 98, 196, 5, 154, 37, 91, 165, 56, 70, 205, 112, 183, 122, 83, 169, 201, 13, 57, 144, 40, 71, 206, 141, 150, 24, 180, 10, 207, 127, 102, 170, 80, 117, 60, 68, 113, 6, 74, 96, 105, 61, 161, 171, 208, 66, 124, 167, 79, 82, 84, 164, 178, 192, 107, 59, 41, 153, 62, 7, 93, 188, 86, 119, 159, 126, 203, 176, 125, 97, 142, 76, 210, 109, 143, 191, 22, 184, 158, 166, 147, 48, 101, 148, 172, 179, 73, 103, 152, 209, 198, 25, 111, 67, 65, 94, 99, 193, 19, 88, 182, 173, 45, 50, 89, 106, 34, 174, 75, 145, 9, 199, 129, 90, 139, 156, 53, 131, 197, 58, 8, 85, 14, 120, 30, 108, 38, 104, 77, 92, 20, 2, 23, 134, 121, 123, 185, 64, 39, 18, 42, 116, 115, 160, 181, 35, 149, 189, 44, 11, 33, 114, 46, 69, 211, 135, 29, 132, 15, 12, 47, 43, 49, 100, 3, 4, 175, 155, 36, 140, 187, 26, 16, 157, 136, 151, 190, 28, 195, 21, 95, 194, 27, 31 } } } } }, 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 { "52", "1 -0.34", "10 -0.7", "11 -0.82", "12 0.53", "13 -0.04", "14 -0.12", "15 0.55", "16 0.51", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.34", "20 0.51", "21 0.71", "22 -0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 -0.15", "36 0.08", "37 0.19", "38 -0.15", "39 0.56", "4 -0.19", "40 0.28", "44 0.4", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.36", "8 -0.36", "9 -0.52" } }, { 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 { 1, 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 11 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 9 10 11 15 cation", "5 7 8 34 36 39 rings", "6 17 24 25 30 31 37 rings", "6 18 22 26 27 32 35 rings", "6 23 28 33 34 36 38 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 40, 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 } } }