PC-Compounds ::= { { id { id cid 70003010 }, 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 }, element { o, o, o, n, 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 23, 23, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 16, 17, 23, 25, 13, 14, 43, 19, 24, 22, 25, 49, 22, 24, 25, 26, 56, 10, 11, 12, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 40, 41, 42, 44, 45, 46, 17, 18, 20, 19, 47, 21, 21, 48, 22, 50, 51, 52, 53, 27, 54, 55, 28, 29, 30, 57, 31, 58, 32, 59, 32, 60, 61 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 9, bottom 15, below 38, 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 }, conformers { { x { { 37903, 10, -4 }, { 16699, 10, -4 }, { -41384, 10, -4 }, { 84318, 10, -4 }, { 8458, 10, -4 }, { -23804, 10, -4 }, { -1498, 10, -3 }, { -45187, 10, -4 }, { 61342, 10, -4 }, { 72603, 10, -4 }, { 60466, 10, -4 }, { 48007, 10, -4 }, { 8574, 10, -3 }, { 74081, 10, -4 }, { 48599, 10, -4 }, { 25261, 10, -4 }, { 14699, 10, -4 }, { 23052, 10, -4 }, { 10392, 10, -4 }, { 1946, 10, -4 }, { -195, 10, -4 }, { -12691, 10, -4 }, { 1528, 10, -3 }, { -4121, 10, -4 }, { -37097, 10, -4 }, { -59363, 10, -4 }, { -6747, 10, -3 }, { -70619, 10, -4 }, { -71855, 10, -4 }, { -78152, 10, -4 }, { -79389, 10, -4 }, { -82538, 10, -4 }, { 63781, 10, -4 }, { 7433, 10, -3 }, { 69892, 10, -4 }, { 5684, 10, -3 }, { 5329, 10, -3 }, { 45782, 10, -4 }, { 89379, 10, -4 }, { 9334, 10, -3 }, { 732, 10, -2 }, { 77179, 10, -4 }, { 9324, 10, -3 }, { 51864, 10, -4 }, { 38674, 10, -4 }, { 55246, 10, -4 }, { 31312, 10, -4 }, { -5964, 10, -4 }, { -22331, 10, -4 }, { 5094, 10, -4 }, { 22502, 10, -4 }, { 17235, 10, -4 }, { -5614, 10, -4 }, { -61465, 10, -4 }, { -62025, 10, -4 }, { -41001, 10, -4 }, { -67306, 10, -4 }, { -69453, 10, -4 }, { -8061, 10, -3 }, { -82801, 10, -4 }, { -88405, 10, -4 } }, y { { 10572, 10, -4 }, { 27308, 10, -4 }, { -18773, 10, -4 }, { -9151, 10, -4 }, { -26934, 10, -4 }, { -3211, 10, -4 }, { -24272, 10, -4 }, { 3627, 10, -4 }, { 5461, 10, -4 }, { -11, 10, -4 }, { -2685, 10, -4 }, { 5414, 10, -4 }, { -1023, 10, -4 }, { -3583, 10, -4 }, { 13767, 10, -4 }, { 5553, 10, -4 }, { 13952, 10, -4 }, { -8143, 10, -4 }, { -13736, 10, -4 }, { 8631, 10, -4 }, { -5151, 10, -4 }, { -11104, 10, -4 }, { 3561, 10, -3 }, { -31484, 10, -4 }, { -73, 10, -2 }, { 2461, 10, -4 }, { 4139, 10, -4 }, { -6977, 10, -4 }, { 16817, 10, -4 }, { -5416, 10, -4 }, { 1838, 10, -3 }, { 7262, 10, -4 }, { 15804, 10, -4 }, { 6506, 10, -4 }, { -9912, 10, -4 }, { -12817, 10, -4 }, { 1859, 10, -4 }, { -4914, 10, -4 }, { 8992, 10, -4 }, { -5598, 10, -4 }, { -10019, 10, -4 }, { 6316, 10, -4 }, { -9439, 10, -4 }, { 23997, 10, -4 }, { 1461, 10, -3 }, { 9474, 10, -4 }, { -14645, 10, -4 }, { 15577, 10, -4 }, { 6721, 10, -4 }, { 34965, 10, -4 }, { 32757, 10, -4 }, { 45949, 10, -4 }, { -42123, 10, -4 }, { -7248, 10, -4 }, { 10134, 10, -4 }, { 12867, 10, -4 }, { -16919, 10, -4 }, { 25558, 10, -4 }, { -14072, 10, -4 }, { 28252, 10, -4 }, { 8479, 10, -4 } }, z { { 1901, 10, -4 }, { -4805, 10, -4 }, { -8742, 10, -4 }, { 11724, 10, -4 }, { 2111, 10, -4 }, { -7821, 10, -4 }, { -2818, 10, -4 }, { -13006, 10, -4 }, { 738, 10, -4 }, { -8126, 10, -4 }, { 13706, 10, -4 }, { -6683, 10, -4 }, { -375, 10, -4 }, { 20594, 10, -4 }, { -19359, 10, -4 }, { 254, 10, -4 }, { -3095, 10, -4 }, { 1975, 10, -4 }, { 415, 10, -4 }, { -4716, 10, -4 }, { -2968, 10, -4 }, { -4441, 10, -4 }, { 6713, 10, -4 }, { 402, 10, -4 }, { -9728, 10, -4 }, { -15544, 10, -4 }, { -302, 10, -3 }, { 4795, 10, -4 }, { 8, 10, -2 }, { 16432, 10, -4 }, { 12434, 10, -4 }, { 2025, 10, -3 }, { 356, 10, -3 }, { -16754, 10, -4 }, { -12017, 10, -4 }, { 11535, 10, -4 }, { 20637, 10, -4 }, { -9666, 10, -4 }, { 2235, 10, -4 }, { -6805, 10, -4 }, { 29416, 10, -4 }, { 24165, 10, -4 }, { 1665, 10, -3 }, { -17178, 10, -4 }, { -23922, 10, -4 }, { -26903, 10, -4 }, { 481, 10, -3 }, { -7339, 10, -4 }, { -9102, 10, -4 }, { 1067, 10, -3 }, { 14427, 10, -4 }, { 3742, 10, -4 }, { 1782, 10, -4 }, { -20183, 10, -4 }, { -22903, 10, -4 }, { -13412, 10, -4 }, { 1929, 10, -4 }, { -5194, 10, -4 }, { 22513, 10, -4 }, { 15412, 10, -4 }, { 29308, 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 "042C294200000001" }, { 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 { 947895, 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 { 60982, 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 { "10 15 17822010904841810839", "10429389 143 14836399250781035466", "10533779 1 17701548304183606377", "10670039 82 15410901722306271787", "11135609 99 11819576843534806153", "11135926 11 18411410692611350463", "11136131 41 18120375363497376411", "11181472 205 16128386934703625322", "11456790 92 18408882932405962432", "11497681 19 11819260144998589864", "12664476 115 18335137588773843117", "12741549 16 16845568700738164320", "13914758 101 16630527340809365690", "13947920 75 16415484831480310835", "14849402 71 18336831978535374501", "15183329 4 18408595976723512068", "15357212 105 16880214457509524908", "19611394 137 16877953767192767821", "20105231 36 16950281785314602594", "21095086 128 14562527375796850296", "21223535 225 17846494808268423269", "21756936 100 17989767805255629175", "21781051 124 17822020808751740850", "21781055 127 18200610128721683772", "23389318 12 9295281755564647058", "23559900 14 18266167522123296804", "24771293 8 18058151981941569344", "24893992 56 18340484560863475835", "3004659 81 18114456851993301598", "3178227 256 18261115175054932049", "335352 9 18336820979144696238", "3633792 109 15267350613106192734", "4093350 32 17561084661913909374", "4149490 64 15864338127141464968", "5385378 56 18410573942376592047", "57035037 87 15554447405417192480", "6009941 240 15482665809950848293" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61603, 10, -2 }, { 2765, 10, -2 }, { 26, 10, -1 }, { 152, 10, -2 }, { 993, 10, -2 }, { 2, 10, -1 }, { -35, 10, -2 }, { 521, 10, -2 }, { -1122, 10, -2 }, { 66, 10, -2 }, { -13, 10, -2 }, { 44, 10, -2 }, { 21, 10, -2 }, { -173, 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 { 1319075, 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 { 3373, 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, 162, 134, 115, 174, 171, 253, 202, 12, 220, 159, 141, 107, 183, 203, 44, 126, 54, 112, 138, 122, 140, 137, 163, 229, 113, 187, 120, 222, 154, 14, 172, 30, 207, 103, 131, 189, 145, 40, 123, 147, 217, 173, 250, 151, 72, 142, 230, 232, 60, 100, 156, 128, 246, 224, 53, 176, 23, 108, 158, 194, 119, 71, 79, 212, 109, 205, 185, 90, 114, 102, 70, 192, 170, 208, 146, 143, 73, 198, 223, 39, 133, 66, 247, 161, 167, 105, 221, 184, 188, 38, 11, 218, 111, 206, 160, 35, 190, 153, 191, 135, 180, 249, 204, 252, 226, 201, 18, 10, 157, 166, 214, 152, 228, 177, 97, 61, 50, 225, 89, 87, 240, 64, 42, 169, 199, 215, 251, 244, 92, 84, 195, 104, 124, 136, 99, 17, 213, 74, 242, 13, 86, 238, 91, 148, 76, 32, 31, 243, 178, 88, 41, 216, 179, 19, 94, 93, 81, 150, 29, 118, 28, 248, 165, 129, 62, 127, 45, 21, 196, 116, 241, 85, 34, 75, 58, 25, 117, 155, 52, 110, 219, 175, 186, 56, 164, 209, 101, 36, 49, 144, 69, 24, 139, 15, 67, 210, 200, 197, 68, 98, 20, 16, 227, 57, 96, 59, 26, 65, 55, 78, 239, 121, 168, 125, 193, 106, 181, 132, 233, 80, 48, 182, 9, 236, 234, 95, 63, 33, 231, 46, 130, 47, 235, 237, 2, 211, 77, 8, 27, 6, 37, 245, 82, 5, 149, 4, 3, 83, 22, 7, 43, 51 } } } } }, 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 { "38", "1 -0.36", "12 0.28", "13 0.27", "14 0.27", "16 0.08", "17 0.08", "18 -0.15", "19 0.31", "2 -0.36", "20 -0.15", "22 0.43", "23 0.28", "24 0.47", "25 0.69", "26 0.44", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.9", "43 0.36", "47 0.15", "48 0.15", "49 0.37", "5 -0.62", "53 0.15", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "7 -0.62", "8 -0.73" } }, { 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 { 102, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 donor", "1 8 donor", "3 5 7 24 cation", "6 16 17 18 19 20 21 rings", "6 27 28 29 30 31 32 rings", "6 4 9 10 11 13 14 rings", "6 5 7 19 21 22 24 rings" } } }, count { heavy-atom 32, 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 7 } } }