PC-Compounds ::= { { id { id cid 70010825 }, 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 }, 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, 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, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 36, 36, 36, 17, 18, 27, 12, 18, 48, 13, 19, 49, 17, 52, 53, 20, 27, 56, 12, 14, 15, 16, 13, 17, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 20, 21, 50, 51, 54, 55, 22, 23, 24, 57, 25, 58, 26, 59, 26, 60, 28, 29, 30, 61, 62, 31, 32, 63, 64, 65, 33, 66, 34, 67, 35, 36, 35, 68, 69 }, order { single, single, single, double, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 11, bottom 13, below 17, 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, 67, 68, 69 }, conformers { { x { { -22114, 10, -4 }, { -4036, 10, -3 }, { -20971, 10, -4 }, { 56902, 10, -4 }, { 32482, 10, -4 }, { -2483, 10, -4 }, { 30358, 10, -4 }, { 13988, 10, -4 }, { 56398, 10, -4 }, { 8505, 10, -4 }, { 36954, 10, -4 }, { 3663, 10, -3 }, { 28513, 10, -4 }, { 22882, 10, -4 }, { 45061, 10, -4 }, { 43648, 10, -4 }, { 50937, 10, -4 }, { 28876, 10, -4 }, { 7063, 10, -4 }, { 21566, 10, -4 }, { -7893, 10, -4 }, { -15169, 10, -4 }, { -14472, 10, -4 }, { -29024, 10, -4 }, { -28327, 10, -4 }, { -35604, 10, -4 }, { -2655, 10, -4 }, { -50418, 10, -4 }, { -15533, 10, -4 }, { -5776, 10, -3 }, { -15593, 10, -4 }, { -27567, 10, -4 }, { -27686, 10, -4 }, { -39659, 10, -4 }, { -39719, 10, -4 }, { -27755, 10, -4 }, { 31361, 10, -4 }, { 31049, 10, -4 }, { 23403, 10, -4 }, { 16159, 10, -4 }, { 18257, 10, -4 }, { 45198, 10, -4 }, { 55498, 10, -4 }, { 40805, 10, -4 }, { 38179, 10, -4 }, { 44095, 10, -4 }, { 53959, 10, -4 }, { 26019, 10, -4 }, { 11253, 10, -4 }, { 9851, 10, -4 }, { 10003, 10, -4 }, { 51937, 10, -4 }, { 65618, 10, -4 }, { 27071, 10, -4 }, { 20835, 10, -4 }, { 7562, 10, -4 }, { -10172, 10, -4 }, { -8908, 10, -4 }, { -34578, 10, -4 }, { -33336, 10, -4 }, { -53272, 10, -4 }, { -5378, 10, -3 }, { -55463, 10, -4 }, { -68578, 10, -4 }, { -54955, 10, -4 }, { -6419, 10, -4 }, { -27728, 10, -4 }, { -49029, 10, -4 }, { -49247, 10, -4 } }, y { { 11757, 10, -4 }, { 23357, 10, -4 }, { 33105, 10, -4 }, { 5557, 10, -4 }, { -2914, 10, -4 }, { 6648, 10, -4 }, { 7383, 10, -4 }, { -14317, 10, -4 }, { -16776, 10, -4 }, { 19321, 10, -4 }, { 1271, 10, -4 }, { -3167, 10, -4 }, { -16238, 10, -4 }, { 2201, 10, -4 }, { -8768, 10, -4 }, { 15138, 10, -4 }, { -4141, 10, -4 }, { 6489, 10, -4 }, { -26652, 10, -4 }, { 18579, 10, -4 }, { -24991, 10, -4 }, { -23877, 10, -4 }, { -24554, 10, -4 }, { -22325, 10, -4 }, { -23, 10, -1 }, { -21888, 10, -4 }, { 13201, 10, -4 }, { -2024, 10, -3 }, { 15132, 10, -4 }, { -33623, 10, -4 }, { 17498, 10, -4 }, { 14574, 10, -4 }, { 19307, 10, -4 }, { 16379, 10, -4 }, { 18748, 10, -4 }, { 21825, 10, -4 }, { -23845, 10, -4 }, { -20531, 10, -4 }, { 6551, 10, -4 }, { 8557, 10, -4 }, { -7644, 10, -4 }, { -5668, 10, -4 }, { -9379, 10, -4 }, { -18838, 10, -4 }, { 23105, 10, -4 }, { 17963, 10, -4 }, { 15166, 10, -4 }, { 15222, 10, -4 }, { -6985, 10, -4 }, { -34635, 10, -4 }, { -30142, 10, -4 }, { -24907, 10, -4 }, { -18294, 10, -4 }, { 27687, 10, -4 }, { 17787, 10, -4 }, { 25078, 10, -4 }, { -24158, 10, -4 }, { -25402, 10, -4 }, { -21465, 10, -4 }, { -22676, 10, -4 }, { -14618, 10, -4 }, { -14153, 10, -4 }, { -39293, 10, -4 }, { -31999, 10, -4 }, { -39779, 10, -4 }, { 17657, 10, -4 }, { 12769, 10, -4 }, { 15931, 10, -4 }, { 2011, 10, -3 } }, z { { 27116, 10, -4 }, { 24814, 10, -4 }, { 2346, 10, -3 }, { -6284, 10, -4 }, { -24301, 10, -4 }, { -32886, 10, -4 }, { -36, 10, -2 }, { 2581, 10, -4 }, { -184, 10, -3 }, { -16855, 10, -4 }, { 19634, 10, -4 }, { 4367, 10, -4 }, { 1998, 10, -4 }, { 25946, 10, -4 }, { 28211, 10, -4 }, { 21345, 10, -4 }, { -1566, 10, -4 }, { -17268, 10, -4 }, { -744, 10, -4 }, { -22705, 10, -4 }, { -267, 10, -4 }, { -12116, 10, -4 }, { 12025, 10, -4 }, { -11673, 10, -4 }, { 12468, 10, -4 }, { 619, 10, -4 }, { -225, 10, -2 }, { 1094, 10, -4 }, { -1535, 10, -3 }, { 937, 10, -4 }, { -1603, 10, -4 }, { -22384, 10, -4 }, { 5111, 10, -4 }, { -1567, 10, -3 }, { -1923, 10, -4 }, { 19809, 10, -4 }, { 9343, 10, -4 }, { -7776, 10, -4 }, { 36005, 10, -4 }, { 20095, 10, -4 }, { 27149, 10, -4 }, { 38732, 10, -4 }, { 24972, 10, -4 }, { 27946, 10, -4 }, { 16214, 10, -4 }, { 31936, 10, -4 }, { 17678, 10, -4 }, { 117, 10, -3 }, { -3944, 10, -4 }, { 6258, 10, -4 }, { -10729, 10, -4 }, { 2252, 10, -4 }, { -5798, 10, -4 }, { -2015, 10, -3 }, { -33595, 10, -4 }, { -8559, 10, -4 }, { -21761, 10, -4 }, { 21323, 10, -4 }, { -20975, 10, -4 }, { 22108, 10, -4 }, { 10073, 10, -4 }, { -7393, 10, -4 }, { -8148, 10, -4 }, { 1291, 10, -4 }, { 955, 10, -3 }, { 4217, 10, -4 }, { -33099, 10, -4 }, { -21144, 10, -4 }, { 3117, 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 "042C47C900000001" }, { 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 { 997159, 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 { 60903, 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 { "11007060 377 17391089380198649468", "12107698 1 16916204599506332280", "12156800 1 17771100230329954433", "12422481 6 18189637002918890819", "12788726 201 18125181547627762149", "13583140 156 16917076525006351510", "13642711 20 16557646126937324227", "14068700 675 18339644572101719959", "14279260 333 17486774074588881958", "14468879 13 16773790372898041929", "14705955 166 17703522046394483106", "14747282 305 18046071453760032594", "15001296 14 17896887766187355078", "20764821 26 18202003256571001776", "21033648 29 18271508880343079498", "244849 19 17274834506240420550", "27425 322 17774444858845164609", "3052486 1 18259697896340888726", "35225 105 18199732692076835341", "469060 322 17676481744427617191", "5081480 168 12822203882995621660", "6287921 2 17694240871919689423", "7064713 232 18336257938548724397" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68151, 10, -2 }, { 1123, 10, -2 }, { 388, 10, -2 }, { 306, 10, -2 }, { 57, 10, -1 }, { 84, 10, -2 }, { -147, 10, -2 }, { 396, 10, -2 }, { -214, 10, -2 }, { -498, 10, -2 }, { 17, 10, -2 }, { 6, 10, -1 }, { -211, 10, -2 }, { -172, 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 { 1424096, 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 { 3865, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 77, 5, 68, 154, 51, 156, 220, 81, 152, 162, 186, 222, 102, 148, 204, 137, 7, 231, 244, 32, 132, 209, 57, 111, 36, 67, 249, 120, 126, 207, 76, 219, 161, 169, 146, 153, 125, 229, 245, 199, 3, 72, 69, 202, 173, 226, 177, 184, 150, 98, 193, 203, 138, 215, 75, 30, 92, 178, 35, 167, 237, 230, 250, 168, 174, 27, 216, 100, 2, 183, 28, 180, 172, 185, 135, 158, 91, 235, 117, 9, 181, 187, 99, 189, 210, 112, 70, 194, 10, 93, 190, 110, 127, 196, 106, 176, 198, 73, 179, 243, 232, 12, 163, 82, 171, 107, 175, 113, 88, 228, 160, 74, 140, 24, 133, 43, 239, 131, 34, 225, 59, 157, 191, 214, 213, 45, 19, 236, 25, 211, 227, 164, 37, 145, 21, 121, 143, 206, 83, 47, 241, 155, 53, 182, 242, 62, 50, 142, 66, 115, 103, 108, 18, 170, 151, 6, 149, 22, 13, 144, 109, 11, 195, 141, 114, 246, 78, 44, 248, 89, 238, 200, 96, 208, 63, 56, 223, 29, 166, 234, 139, 201, 85, 84, 240, 221, 129, 123, 64, 94, 105, 116, 4, 188, 247, 23, 128, 147, 15, 49, 79, 86, 101, 119, 218, 17, 16, 124, 90, 14, 87, 205, 31, 122, 8, 39, 71, 46, 48, 159, 217, 54, 97, 38, 130, 58, 165, 61, 197, 104, 20, 224, 136, 26, 60, 42, 212, 41, 52, 95, 118, 192, 80, 55, 40, 233, 65, 134, 33 } } } } }, 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 { "44", "1 -0.34", "10 -0.73", "12 0.36", "13 0.27", "17 0.57", "18 0.57", "19 0.41", "2 -0.34", "20 0.36", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 0.54", "28 0.14", "29 0.09", "3 -0.34", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 -0.15", "36 1.16", "4 -0.57", "48 0.37", "49 0.36", "5 -0.57", "52 0.37", "53 0.37", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.73", "8 -0.9", "9 -0.8" } }, { 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 { 14, 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 { "12", "1 10 donor", "1 30 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "1 9 donor", "4 11 14 15 16 hydrophobe", "6 21 22 23 24 25 26 rings", "6 29 31 32 33 34 35 rings" } } }, count { heavy-atom 36, 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 8 } } }