PC-Compounds ::= { { id { id cid 70238687 }, 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, 74 }, element { cl, o, o, o, o, o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 35, 37, 37, 38, 39, 39, 40, 41, 41 }, aid2 { 34, 14, 23, 16, 22, 17, 30, 35, 41, 38, 41, 36, 74, 36, 12, 15, 17, 26, 27, 30, 13, 14, 42, 18, 19, 20, 43, 44, 21, 23, 17, 24, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 22, 31, 32, 55, 33, 30, 56, 57, 26, 28, 36, 58, 59, 60, 29, 61, 62, 29, 63, 64, 65, 66, 34, 67, 35, 37, 34, 68, 38, 39, 69, 40, 40, 70, 71, 72, 73 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 13, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 17, bottom 24, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 21, bottom 32, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 26, top 28, bottom 36, below 58, 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, 70, 71, 72, 73, 74 }, conformers { { x { { 4053, 10, -3 }, { 21357, 10, -4 }, { -1277, 10, -4 }, { -8746, 10, -4 }, { -24223, 10, -4 }, { 38213, 10, -4 }, { 48609, 10, -4 }, { -72438, 10, -4 }, { -52596, 10, -4 }, { 7042, 10, -4 }, { -43241, 10, -4 }, { 9602, 10, -4 }, { 21827, 10, -4 }, { 10814, 10, -4 }, { 15336, 10, -4 }, { -8989, 10, -4 }, { -3482, 10, -4 }, { 23993, 10, -4 }, { 34289, 10, -4 }, { 1961, 10, -3 }, { 17622, 10, -4 }, { 12873, 10, -4 }, { 21845, 10, -4 }, { -23054, 10, -4 }, { -6395, 10, -3 }, { -50389, 10, -4 }, { -50768, 10, -4 }, { -72133, 10, -4 }, { -6401, 10, -3 }, { -30151, 10, -4 }, { 25196, 10, -4 }, { 19434, 10, -4 }, { 29682, 10, -4 }, { 311, 10, -2 }, { 3119, 10, -3 }, { -62088, 10, -4 }, { 13659, 10, -4 }, { 37126, 10, -4 }, { 19723, 10, -4 }, { 3163, 10, -3 }, { 49236, 10, -4 }, { 813, 10, -4 }, { 12423, 10, -4 }, { 1466, 10, -4 }, { -9493, 10, -4 }, { 14843, 10, -4 }, { 2731, 10, -3 }, { 31756, 10, -4 }, { 37806, 10, -4 }, { 34446, 10, -4 }, { 42682, 10, -4 }, { 10477, 10, -4 }, { 18995, 10, -4 }, { 27931, 10, -4 }, { 15483, 10, -4 }, { -22542, 10, -4 }, { -2887, 10, -3 }, { -69422, 10, -4 }, { -51877, 10, -4 }, { -44453, 10, -4 }, { -52503, 10, -4 }, { -44947, 10, -4 }, { -7548, 10, -3 }, { -81152, 10, -4 }, { -62091, 10, -4 }, { -69824, 10, -4 }, { 26873, 10, -4 }, { 34567, 10, -4 }, { 4452, 10, -4 }, { 15106, 10, -4 }, { 3634, 10, -3 }, { 58588, 10, -4 }, { 49271, 10, -4 }, { -71415, 10, -4 } }, y { { 1167, 10, -4 }, { -37234, 10, -4 }, { 10326, 10, -4 }, { -17509, 10, -4 }, { 13342, 10, -4 }, { 15112, 10, -4 }, { 36839, 10, -4 }, { -17305, 10, -4 }, { -13817, 10, -4 }, { -20324, 10, -4 }, { 14199, 10, -4 }, { -34408, 10, -4 }, { -35927, 10, -4 }, { -42138, 10, -4 }, { -14755, 10, -4 }, { -1445, 10, -4 }, { -13606, 10, -4 }, { -50781, 10, -4 }, { -30461, 10, -4 }, { -28084, 10, -4 }, { -819, 10, -4 }, { 8537, 10, -4 }, { -23545, 10, -4 }, { 2055, 10, -4 }, { 464, 10, -3 }, { 11237, 10, -4 }, { 22262, 10, -4 }, { 12435, 10, -4 }, { 15572, 10, -4 }, { 10366, 10, -4 }, { 3892, 10, -4 }, { 2227, 10, -3 }, { -18628, 10, -4 }, { -4925, 10, -4 }, { 24452, 10, -4 }, { -963, 10, -3 }, { 33153, 10, -4 }, { 36859, 10, -4 }, { 45831, 10, -4 }, { 47769, 10, -4 }, { 23027, 10, -4 }, { -38369, 10, -4 }, { -52837, 10, -4 }, { -41352, 10, -4 }, { -4356, 10, -4 }, { -55366, 10, -4 }, { -56584, 10, -4 }, { -51951, 10, -4 }, { -36291, 10, -4 }, { -19693, 10, -4 }, { -31678, 10, -4 }, { -31335, 10, -4 }, { -17283, 10, -4 }, { -29694, 10, -4 }, { 386, 10, -3 }, { 7768, 10, -4 }, { -7079, 10, -4 }, { 445, 10, -3 }, { 20841, 10, -4 }, { 4992, 10, -4 }, { 32068, 10, -4 }, { 23909, 10, -4 }, { 2187, 10, -3 }, { 6867, 10, -4 }, { 6302, 10, -4 }, { 22095, 10, -4 }, { 14541, 10, -4 }, { -25565, 10, -4 }, { 32027, 10, -4 }, { 54179, 10, -4 }, { 57526, 10, -4 }, { 18683, 10, -4 }, { 22618, 10, -4 }, { -26664, 10, -4 } }, z { { -41779, 10, -4 }, { -15579, 10, -4 }, { 2426, 10, -4 }, { 19325, 10, -4 }, { -14714, 10, -4 }, { 16612, 10, -4 }, { 17387, 10, -4 }, { 8274, 10, -4 }, { -2392, 10, -4 }, { 253, 10, -3 }, { -1392, 10, -4 }, { 5765, 10, -4 }, { 14835, 10, -4 }, { -7312, 10, -4 }, { -7698, 10, -4 }, { 1288, 10, -4 }, { 8881, 10, -4 }, { 1816, 10, -3 }, { 7682, 10, -4 }, { 27869, 10, -4 }, { -8797, 10, -4 }, { 229, 10, -3 }, { -1657, 10, -3 }, { 6079, 10, -4 }, { 8413, 10, -4 }, { 11107, 10, -4 }, { -11009, 10, -4 }, { -1933, 10, -4 }, { -14512, 10, -4 }, { -4311, 10, -4 }, { -19679, 10, -4 }, { 2756, 10, -4 }, { -27011, 10, -4 }, { -28729, 10, -4 }, { 9639, 10, -4 }, { 4066, 10, -4 }, { -3829, 10, -4 }, { 10082, 10, -4 }, { -3376, 10, -4 }, { 3666, 10, -4 }, { 21491, 10, -4 }, { 1103, 10, -3 }, { -5727, 10, -4 }, { -13036, 10, -4 }, { -9293, 10, -4 }, { 22073, 10, -4 }, { 9493, 10, -4 }, { 25816, 10, -4 }, { -836, 10, -4 }, { 5996, 10, -4 }, { 14732, 10, -4 }, { 32971, 10, -4 }, { 26203, 10, -4 }, { 34827, 10, -4 }, { 11887, 10, -4 }, { 15421, 10, -4 }, { 7693, 10, -4 }, { 17932, 10, -4 }, { 16196, 10, -4 }, { 17815, 10, -4 }, { -6421, 10, -4 }, { -20131, 10, -4 }, { 256, 10, -3 }, { -4739, 10, -4 }, { -20048, 10, -4 }, { -21124, 10, -4 }, { -21056, 10, -4 }, { -33816, 10, -4 }, { -95, 10, -2 }, { -8578, 10, -4 }, { 4035, 10, -4 }, { 17776, 10, -4 }, { 32444, 10, -4 }, { 5518, 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 "042FC1DF00000001" }, { 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 { 1424131, 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 { 81471, 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 17545303637454569345", "10169797 241 18336562576770047987", "10305334 12 18195225932403068288", "10721379 63 18340210691419232889", "11093857 51 17823157729058986046", "11399939 17 16878223172731018570", "11763715 3 17691696584638409770", "12788726 201 17328886295929450858", "131258 43 17698737908769376590", "15082195 135 17748831804907112821", "15439362 3 18270401728243290420", "15775530 1 17908169885423711030", "15815584 197 18267563763776801836", "15968369 26 17967530173197138331", "21033648 29 17557410278969876928", "2260408 40 10953735672481200907", "23559900 14 18189886519117856801", "3411729 13 18342733039770714241", "376196 1 17843956185953431336", "5109719 28 18266750254353381241", "513532 50 18341051830873514846", "59444896 2 17626621138618464838", "6376802 137 17613149668451553866", "6669772 16 18272933859722215469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78871, 10, -2 }, { 1355, 10, -2 }, { 66, 10, -1 }, { 273, 10, -2 }, { 3625, 10, -2 }, { 22, 10, -2 }, { -201, 10, -2 }, { -558, 10, -2 }, { 8, 10, -2 }, { -1039, 10, -2 }, { 306, 10, -2 }, { -476, 10, -2 }, { 93, 10, -2 }, { 247, 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 { 1724042, 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 { 4257, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 179, 173, 219, 183, 210, 177, 166, 155, 100, 153, 41, 206, 64, 199, 194, 132, 186, 209, 143, 216, 180, 27, 223, 36, 190, 193, 185, 207, 212, 191, 116, 33, 187, 102, 144, 126, 152, 149, 222, 181, 58, 92, 70, 161, 146, 196, 229, 197, 94, 67, 53, 195, 103, 138, 95, 38, 97, 136, 54, 109, 211, 37, 217, 198, 75, 122, 220, 128, 145, 78, 176, 11, 18, 214, 99, 9, 91, 188, 117, 13, 205, 135, 107, 171, 17, 156, 52, 48, 208, 178, 28, 159, 105, 113, 80, 200, 168, 213, 21, 57, 62, 154, 182, 230, 160, 192, 129, 169, 81, 24, 139, 121, 162, 125, 89, 134, 101, 227, 34, 32, 226, 76, 87, 215, 110, 167, 31, 88, 19, 35, 164, 4, 71, 201, 158, 184, 79, 85, 93, 30, 114, 151, 86, 123, 50, 39, 119, 120, 106, 170, 202, 20, 218, 40, 84, 25, 174, 130, 7, 228, 142, 42, 115, 204, 66, 69, 65, 189, 59, 150, 63, 49, 23, 137, 55, 98, 96, 127, 44, 83, 56, 148, 224, 141, 157, 104, 46, 16, 225, 29, 131, 8, 68, 175, 72, 111, 203, 60, 112, 165, 74, 147, 3, 90, 47, 133, 163, 172, 61, 73, 221, 140, 77, 12, 26, 14, 124, 118, 6, 22, 45, 108, 2, 15, 10, 51, 43, 5, 82 } } } } }, 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 { "41", "1 -0.18", "10 -0.48", "11 -0.66", "12 0.3", "14 0.28", "15 0.12", "16 0.34", "17 0.57", "2 -0.36", "21 -0.14", "22 0.57", "23 0.08", "24 0.06", "25 0.06", "26 0.3", "27 0.3", "3 -0.56", "30 0.57", "31 -0.15", "32 -0.14", "33 -0.15", "34 0.18", "35 0.08", "36 0.66", "37 -0.15", "38 0.08", "39 -0.15", "4 -0.57", "40 -0.15", "41 0.56", "5 -0.57", "6 -0.36", "67 0.15", "68 0.15", "69 0.15", "7 -0.36", "70 0.15", "71 0.15", "74 0.5", "8 -0.65", "9 -0.57" } }, { 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 { 9, 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 { "16", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 36 anion", "4 13 18 19 20 hydrophobe", "5 6 7 35 38 41 rings", "6 11 25 26 27 28 29 rings", "6 15 21 23 31 33 34 rings", "6 2 10 12 14 15 23 rings", "6 32 35 37 38 39 40 rings", "7 3 10 15 16 17 21 22 rings" } } }, count { heavy-atom 41, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }