PC-Compounds ::= { { id { id cid 52921900 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 5, 6, 8, 37, 24, 56, 24, 6, 7, 25, 8, 26, 9, 27, 28, 11, 29, 10, 30, 31, 12, 32, 33, 13, 34, 14, 35, 36, 15, 38, 39, 40, 41, 16, 42, 43, 17, 44, 18, 45, 21, 46, 47, 20, 22, 48, 49, 23, 50, 51, 22, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 6, bottom 11, below 29, parity clockwise, type tetrahedral }, planar { left 11, ltop 8, lbottom 34, right 13, rtop 15, rbottom 38, parity same, type planar }, planar { left 16, ltop 15, lbottom 44, right 17, rtop 18, rbottom 45, parity same, type planar }, planar { left 21, ltop 18, lbottom 52, right 22, rtop 19, rbottom 53, parity same, type planar } }, 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 }, conformers { { x { { -46643, 10, -4 }, { -32358, 10, -4 }, { 26807, 10, -4 }, { 18825, 10, -4 }, { -3645, 10, -3 }, { -34622, 10, -4 }, { -4002, 10, -3 }, { -2632, 10, -3 }, { -27754, 10, -4 }, { -17673, 10, -4 }, { -11788, 10, -4 }, { -5482, 10, -4 }, { -1238, 10, -4 }, { 4629, 10, -4 }, { -2424, 10, -4 }, { -3221, 10, -4 }, { 7428, 10, -4 }, { 21459, 10, -4 }, { 41494, 10, -4 }, { 33366, 10, -4 }, { 31545, 10, -4 }, { 40472, 10, -4 }, { 34146, 10, -4 }, { 2582, 10, -3 }, { -31418, 10, -4 }, { -35127, 10, -4 }, { -47094, 10, -4 }, { -45145, 10, -4 }, { -27266, 10, -4 }, { -22839, 10, -4 }, { -31214, 10, -4 }, { -22499, 10, -4 }, { -14251, 10, -4 }, { -9742, 10, -4 }, { -8664, 10, -4 }, { -811, 10, -4 }, { -41461, 10, -4 }, { 8757, 10, -4 }, { 13229, 10, -4 }, { 381, 10, -4 }, { 8327, 10, -4 }, { -11171, 10, -4 }, { 6007, 10, -4 }, { -13027, 10, -4 }, { 5694, 10, -4 }, { 22693, 10, -4 }, { 23249, 10, -4 }, { 52086, 10, -4 }, { 38977, 10, -4 }, { 22866, 10, -4 }, { 3687, 10, -3 }, { 31616, 10, -4 }, { 4734, 10, -3 }, { 44528, 10, -4 }, { 30425, 10, -4 }, { 21304, 10, -4 } }, y { { -3814, 10, -4 }, { -28656, 10, -4 }, { -34713, 10, -4 }, { -13602, 10, -4 }, { 4669, 10, -4 }, { -102, 10, -2 }, { 11099, 10, -4 }, { -16272, 10, -4 }, { 13732, 10, -4 }, { 23272, 10, -4 }, { -19108, 10, -4 }, { 25373, 10, -4 }, { -14479, 10, -4 }, { 34393, 10, -4 }, { -5429, 10, -4 }, { 8993, 10, -4 }, { 17121, 10, -4 }, { 12811, 10, -4 }, { 1003, 10, -4 }, { -3118, 10, -4 }, { 20935, 10, -4 }, { 15674, 10, -4 }, { -18079, 10, -4 }, { -21606, 10, -4 }, { 11242, 10, -4 }, { -16218, 10, -4 }, { 486, 10, -3 }, { 2058, 10, -3 }, { -9827, 10, -4 }, { 4189, 10, -4 }, { 17924, 10, -4 }, { 32905, 10, -4 }, { 1926, 10, -3 }, { -25585, 10, -4 }, { 29645, 10, -4 }, { 15699, 10, -4 }, { -26735, 10, -4 }, { -17279, 10, -4 }, { 35804, 10, -4 }, { 44258, 10, -4 }, { 30193, 10, -4 }, { -7898, 10, -4 }, { -7352, 10, -4 }, { 13043, 10, -4 }, { 27523, 10, -4 }, { 2109, 10, -4 }, { 14636, 10, -4 }, { -1175, 10, -4 }, { -5271, 10, -4 }, { -261, 10, -4 }, { 2527, 10, -4 }, { 31692, 10, -4 }, { 22328, 10, -4 }, { -20933, 10, -4 }, { -23807, 10, -4 }, { -36917, 10, -4 } }, z { { -4583, 10, -4 }, { -14861, 10, -4 }, { 24367, 10, -4 }, { 27084, 10, -4 }, { 86, 10, -3 }, { -9, 10, -3 }, { 13717, 10, -4 }, { -11035, 10, -4 }, { 22706, 10, -4 }, { 16288, 10, -4 }, { -8293, 10, -4 }, { 25268, 10, -4 }, { -15179, 10, -4 }, { 18893, 10, -4 }, { -27106, 10, -4 }, { -23023, 10, -4 }, { -2226, 10, -3 }, { -25392, 10, -4 }, { -627, 10, -3 }, { 6031, 10, -4 }, { -17808, 10, -4 }, { -9288, 10, -4 }, { 8959, 10, -4 }, { 21016, 10, -4 }, { -6071, 10, -4 }, { 8887, 10, -4 }, { 19323, 10, -4 }, { 117, 10, -2 }, { -19823, 10, -4 }, { 24966, 10, -4 }, { 3223, 10, -3 }, { 14247, 10, -4 }, { 6686, 10, -4 }, { 215, 10, -4 }, { 3485, 10, -3 }, { 2747, 10, -3 }, { -17701, 10, -4 }, { -11973, 10, -4 }, { 25518, 10, -4 }, { 16769, 10, -4 }, { 9481, 10, -4 }, { -33228, 10, -4 }, { -33841, 10, -4 }, { -20715, 10, -4 }, { -19592, 10, -4 }, { -23836, 10, -4 }, { -36065, 10, -4 }, { -4343, 10, -4 }, { -14869, 10, -4 }, { 4553, 10, -4 }, { 14775, 10, -4 }, { -19402, 10, -4 }, { -4125, 10, -4 }, { 10962, 10, -4 }, { 402, 10, -4 }, { 32183, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327862C00000001" }, { 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 { 166847, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10708813 3 17823147863587989634", "11578080 2 17975939293808717205", "12539773 59 18410567396825152135", "12596602 18 18266185100342706367", "13402501 40 16056884598026560912", "13726171 33 17630633268853561808", "13947920 24 16413814780687276152", "14081887 123 17273438100619185069", "14251757 17 14620517753159290442", "14251764 3 15554441860387481484", "21427221 339 18336554815214686094", "3052486 1 17917163722818981273", "3493558 16 16552303466773174686", "35225 105 17702368564540299220" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47043, 10, -2 }, { 805, 10, -2 }, { 383, 10, -2 }, { 357, 10, -2 }, { 125, 10, -2 }, { 244, 10, -2 }, { -121, 10, -2 }, { -52, 10, -2 }, { -102, 10, -2 }, { 269, 10, -2 }, { -137, 10, -2 }, { -467, 10, -2 }, { -111, 10, -2 }, { -293, 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 { 904061, 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 { 2856, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 81, 13, 75, 216, 144, 70, 136, 94, 131, 134, 207, 50, 41, 80, 119, 90, 121, 174, 84, 85, 23, 123, 214, 60, 2, 189, 71, 126, 27, 200, 155, 107, 9, 18, 211, 40, 183, 213, 115, 103, 73, 48, 203, 43, 215, 142, 201, 209, 33, 204, 148, 35, 190, 137, 20, 76, 5, 143, 61, 125, 163, 16, 111, 97, 113, 63, 82, 147, 52, 196, 21, 66, 30, 129, 177, 74, 32, 145, 92, 110, 117, 38, 133, 191, 179, 89, 112, 93, 28, 3, 58, 91, 193, 188, 166, 49, 78, 212, 72, 11, 218, 122, 24, 29, 67, 182, 178, 44, 159, 79, 77, 6, 199, 170, 106, 169, 108, 168, 4, 153, 208, 161, 14, 88, 53, 197, 116, 175, 158, 127, 56, 192, 39, 100, 68, 187, 118, 180, 55, 15, 54, 51, 186, 87, 162, 135, 46, 25, 12, 19, 45, 181, 105, 154, 26, 101, 120, 102, 99, 65, 160, 149, 124, 150, 42, 36, 176, 223, 138, 17, 217, 69, 205, 140, 8, 95, 128, 22, 10, 34, 47, 167, 62, 130, 57, 219, 31, 139, 152, 59, 157, 114, 98, 104, 185, 184, 64, 210, 132, 221, 172, 165, 96, 86, 206, 164, 151, 37, 83, 222, 224, 171, 7, 220, 173, 109, 156, 194, 146, 141, 198, 202, 195 } } } } }, 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 { "29", "1 -0.3", "11 -0.29", "13 -0.29", "15 0.28", "16 -0.29", "17 -0.29", "18 0.28", "19 0.14", "2 -0.68", "21 -0.29", "22 -0.29", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "3 -0.65", "34 0.15", "37 0.4", "38 0.15", "4 -0.57", "44 0.15", "45 0.15", "5 -0.05", "52 0.15", "53 0.15", "56 0.5", "6 -0.05", "7 0.09", "8 0.51" } }, { 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 { 146, 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 { "9", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 19 20 22 23 hydrophobe", "4 7 9 10 12 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }