PC-Compounds ::= { { id { id cid 70838197 }, 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 }, element { s, f, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 6, 10, 20, 7, 8, 10, 9, 15, 32, 10, 13, 13, 9, 21, 22, 11, 23, 24, 25, 26, 27, 28, 29, 13, 14, 30, 31, 16, 17, 33, 34, 35, 18, 36, 19, 37, 20, 38, 20, 39 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 21981, 10, -4 }, { -4975, 10, -3 }, { 29041, 10, -4 }, { 17151, 10, -4 }, { 7768, 10, -4 }, { 695, 10, -3 }, { 27212, 10, -4 }, { 41982, 10, -4 }, { 18985, 10, -4 }, { 19508, 10, -4 }, { 52102, 10, -4 }, { -12724, 10, -4 }, { 1187, 10, -4 }, { -22549, 10, -4 }, { 9045, 10, -4 }, { -28221, 10, -4 }, { -26067, 10, -4 }, { -37411, 10, -4 }, { -35259, 10, -4 }, { -4093, 10, -3 }, { 22249, 10, -4 }, { 3695, 10, -3 }, { 45758, 10, -4 }, { 41091, 10, -4 }, { 24112, 10, -4 }, { 9233, 10, -4 }, { 48981, 10, -4 }, { 53565, 10, -4 }, { 61782, 10, -4 }, { -16524, 10, -4 }, { -11889, 10, -4 }, { 12587, 10, -4 }, { 7918, 10, -4 }, { -967, 10, -4 }, { 13812, 10, -4 }, { -25562, 10, -4 }, { -2171, 10, -3 }, { -41827, 10, -4 }, { -37995, 10, -4 } }, y { { 23996, 10, -4 }, { -17023, 10, -4 }, { -64, 10, -3 }, { -35803, 10, -4 }, { 8244, 10, -4 }, { 29887, 10, -4 }, { -13604, 10, -4 }, { 1141, 10, -4 }, { -22928, 10, -4 }, { 9004, 10, -4 }, { 7395, 10, -4 }, { 22272, 10, -4 }, { 20201, 10, -4 }, { 11846, 10, -4 }, { -44715, 10, -4 }, { 12277, 10, -4 }, { 1663, 10, -4 }, { 2527, 10, -4 }, { -8087, 10, -4 }, { -7655, 10, -4 }, { -11994, 10, -4 }, { -18121, 10, -4 }, { -8655, 10, -4 }, { 6923, 10, -4 }, { -24329, 10, -4 }, { -18386, 10, -4 }, { 17335, 10, -4 }, { 1216, 10, -4 }, { 8416, 10, -4 }, { 32155, 10, -4 }, { 22607, 10, -4 }, { -34424, 10, -4 }, { -54328, 10, -4 }, { -40619, 10, -4 }, { -46666, 10, -4 }, { 2016, 10, -3 }, { 1184, 10, -4 }, { 2858, 10, -4 }, { -16021, 10, -4 } }, z { { -8408, 10, -4 }, { -6851, 10, -4 }, { -528, 10, -4 }, { 4109, 10, -4 }, { 5447, 10, -4 }, { -4001, 10, -4 }, { 6324, 10, -4 }, { -7434, 10, -4 }, { -2472, 10, -4 }, { -427, 10, -4 }, { 1971, 10, -4 }, { 8761, 10, -4 }, { 3116, 10, -4 }, { 4621, 10, -4 }, { -4073, 10, -4 }, { -8116, 10, -4 }, { 1348, 10, -3 }, { -11992, 10, -4 }, { 9605, 10, -4 }, { -3131, 10, -4 }, { 15983, 10, -4 }, { 8607, 10, -4 }, { -1064, 10, -3 }, { -16693, 10, -4 }, { -1207, 10, -3 }, { -4622, 10, -4 }, { 5315, 10, -4 }, { 10893, 10, -4 }, { -3037, 10, -4 }, { 5841, 10, -4 }, { 19703, 10, -4 }, { 13123, 10, -4 }, { 1035, 10, -4 }, { -5775, 10, -4 }, { -13734, 10, -4 }, { -1511, 10, -3 }, { 23425, 10, -4 }, { -21908, 10, -4 }, { 16497, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0438E7B500000002" }, { 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 { 35414, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30686, 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 { "10616163 171 18269276755193853991", "11806522 49 18412828005980849256", "12553582 1 18336558113733953096", "12839892 36 18266162947708853098", "13083527 12 17825369809827650042", "13122387 1 18268431226769116871", "14251705 54 18337676312922754219", "14787075 74 17917710262282854024", "19433438 38 18040431092453363741", "19930381 70 18337671902440097963", "200 152 18413107290291993953", "20028762 73 18272931635673480878", "20645477 70 18261389013870025161", "21285901 2 17750221522578777437", "21860390 5 15286210647637004956", "23559900 14 18121490264103314744", "238 59 18261949777521575515", "2871803 45 18411982446888681164", "4280585 95 17686051700600193250", "4409770 3 15173011806505038337", "46194498 28 17749108932796677605", "463206 1 18198336463134789447", "474229 33 18409729573944958752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38824, 10, -2 }, { 888, 10, -2 }, { 417, 10, -2 }, { 107, 10, -2 }, { 142, 10, -2 }, { 475, 10, -2 }, { 2, 10, -2 }, { 131, 10, -2 }, { -12, 10, -1 }, { -241, 10, -2 }, { -44, 10, -2 }, { 7, 10, -1 }, { -13, 10, -2 }, { -49, 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 { 786232, 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 { 2313, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 46, 202, 208, 77, 245, 66, 163, 128, 239, 138, 71, 80, 42, 129, 106, 205, 248, 214, 224, 40, 197, 151, 158, 240, 104, 101, 11, 152, 246, 24, 135, 243, 107, 221, 233, 210, 48, 220, 20, 52, 38, 237, 194, 190, 105, 137, 133, 225, 231, 189, 14, 226, 44, 13, 247, 192, 89, 178, 155, 109, 130, 27, 29, 244, 58, 60, 167, 45, 200, 88, 213, 219, 223, 188, 97, 113, 218, 146, 235, 30, 54, 232, 117, 227, 70, 140, 56, 91, 134, 121, 19, 161, 61, 145, 215, 181, 17, 49, 216, 186, 81, 143, 83, 139, 166, 116, 73, 64, 132, 53, 217, 23, 62, 76, 9, 124, 93, 4, 47, 199, 99, 241, 25, 168, 16, 41, 170, 238, 92, 212, 184, 95, 196, 177, 21, 75, 131, 175, 10, 203, 120, 74, 1, 187, 222, 176, 171, 57, 249, 33, 206, 87, 234, 26, 164, 230, 174, 78, 39, 15, 125, 198, 94, 59, 31, 37, 159, 114, 185, 169, 43, 7, 191, 228, 84, 102, 165, 153, 123, 150, 28, 100, 79, 82, 110, 172, 111, 141, 118, 160, 157, 195, 148, 18, 8, 63, 22, 12, 142, 236, 86, 65, 147, 154, 112, 103, 211, 85, 182, 180, 209, 179, 69, 6, 98, 122, 193, 136, 126, 207, 50, 229, 149, 90, 5, 119, 51, 108, 3, 96, 72, 68, 162, 36, 156, 34, 144, 32, 115, 204, 35, 55, 201, 173, 127, 183, 242, 67 } } } } }, 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 { "24", "1 0.18", "10 0.46", "12 0.32", "13 0.34", "14 -0.14", "15 0.27", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.19", "3 -0.82", "32 0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "5 -0.57", "6 -0.51", "7 0.37", "8 0.37", "9 0.27" } }, { 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 { 7, 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 { "6", "1 4 cation", "1 4 donor", "3 3 5 10 cation", "3 5 6 13 cation", "5 1 5 6 10 13 rings", "6 14 16 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }