PC-Compounds ::= { { id { id cid 49795821 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 11, 12, 20, 27, 25, 27, 7, 9, 12, 11, 15, 42, 8, 10, 11, 9, 33, 34, 35, 36, 37, 38, 39, 13, 14, 40, 41, 16, 17, 18, 19, 21, 43, 22, 44, 20, 45, 23, 46, 25, 24, 47, 24, 48, 25, 49, 26, 28, 29, 50, 51, 30, 52, 31, 53, 32, 54, 32, 55, 56 }, order { 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, double, single, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 11, 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 }, conformers { { x { { 4395, 10, -3 }, { 136, 10, -4 }, { 52, 10, -1 }, { 37421, 10, -4 }, { 15157, 10, -4 }, { 26668, 10, -4 }, { 28047, 10, -4 }, { 33418, 10, -4 }, { 20395, 10, -4 }, { 27632, 10, -4 }, { 33924, 10, -4 }, { 264, 10, -3 }, { -821, 10, -3 }, { -1947, 10, -3 }, { 29143, 10, -4 }, { -1933, 10, -3 }, { -30095, 10, -4 }, { 39998, 10, -4 }, { 20639, 10, -4 }, { 42003, 10, -4 }, { -29815, 10, -4 }, { -40578, 10, -4 }, { 22892, 10, -4 }, { -40439, 10, -4 }, { 3368, 10, -3 }, { -51317, 10, -4 }, { 49032, 10, -4 }, { -62431, 10, -4 }, { -50692, 10, -4 }, { -72922, 10, -4 }, { -6118, 10, -3 }, { -72296, 10, -4 }, { 34997, 10, -4 }, { 42429, 10, -4 }, { 21025, 10, -4 }, { 1529, 10, -3 }, { 22489, 10, -4 }, { 37773, 10, -4 }, { 22547, 10, -4 }, { -11741, 10, -4 }, { -435, 10, -3 }, { 18613, 10, -4 }, { -11096, 10, -4 }, { -30312, 10, -4 }, { 46979, 10, -4 }, { 12197, 10, -4 }, { -29545, 10, -4 }, { -48782, 10, -4 }, { 16357, 10, -4 }, { 57683, 10, -4 }, { 47346, 10, -4 }, { -6308, 10, -3 }, { -42101, 10, -4 }, { -81576, 10, -4 }, { -60695, 10, -4 }, { -80462, 10, -4 } }, y { { 13611, 10, -4 }, { 2338, 10, -3 }, { -33943, 10, -4 }, { -4764, 10, -3 }, { 30787, 10, -4 }, { 6398, 10, -4 }, { 30037, 10, -4 }, { 38532, 10, -4 }, { 35694, 10, -4 }, { 37469, 10, -4 }, { 15828, 10, -4 }, { 27463, 10, -4 }, { 29244, 10, -4 }, { 1968, 10, -3 }, { -7499, 10, -4 }, { 7061, 10, -4 }, { 23392, 10, -4 }, { -13151, 10, -4 }, { -1549, 10, -3 }, { -26735, 10, -4 }, { -1846, 10, -4 }, { 14485, 10, -4 }, { -29225, 10, -4 }, { 1865, 10, -4 }, { -34557, 10, -4 }, { -7372, 10, -4 }, { -47181, 10, -4 }, { -7374, 10, -4 }, { -16274, 10, -4 }, { -16279, 10, -4 }, { -25179, 10, -4 }, { -25181, 10, -4 }, { 49141, 10, -4 }, { 34729, 10, -4 }, { 27964, 10, -4 }, { 44555, 10, -4 }, { 31672, 10, -4 }, { 39466, 10, -4 }, { 47149, 10, -4 }, { 39615, 10, -4 }, { 27707, 10, -4 }, { 9667, 10, -4 }, { 4045, 10, -4 }, { 3319, 10, -3 }, { -7748, 10, -4 }, { -11048, 10, -4 }, { -11648, 10, -4 }, { 17537, 10, -4 }, { -35421, 10, -4 }, { -50858, 10, -4 }, { -53798, 10, -4 }, { -501, 10, -4 }, { -16405, 10, -4 }, { -16281, 10, -4 }, { -32112, 10, -4 }, { -32114, 10, -4 } }, z { { 12258, 10, -4 }, { 13235, 10, -4 }, { 8307, 10, -4 }, { -5132, 10, -4 }, { -2471, 10, -4 }, { -1769, 10, -4 }, { 4107, 10, -4 }, { -7472, 10, -4 }, { -15056, 10, -4 }, { 17294, 10, -4 }, { 5416, 10, -4 }, { 1906, 10, -4 }, { -8375, 10, -4 }, { -5911, 10, -4 }, { -2851, 10, -4 }, { -11852, 10, -4 }, { 233, 10, -3 }, { 3885, 10, -4 }, { -10693, 10, -4 }, { 2535, 10, -4 }, { -9552, 10, -4 }, { 463, 10, -3 }, { -1189, 10, -3 }, { -131, 10, -3 }, { -5141, 10, -4 }, { 107, 10, -3 }, { 3409, 10, -4 }, { -7359, 10, -4 }, { 11788, 10, -4 }, { -5068, 10, -4 }, { 1408, 10, -3 }, { 5652, 10, -4 }, { -519, 10, -3 }, { -12398, 10, -4 }, { -22763, 10, -4 }, { -18901, 10, -4 }, { 25039, 10, -4 }, { 20941, 10, -4 }, { 16462, 10, -4 }, { -7902, 10, -4 }, { -18513, 10, -4 }, { -7032, 10, -4 }, { -18272, 10, -4 }, { 7028, 10, -4 }, { 10088, 10, -4 }, { -15917, 10, -4 }, { -14256, 10, -4 }, { 11084, 10, -4 }, { -17926, 10, -4 }, { -2228, 10, -4 }, { 11982, 10, -4 }, { -15761, 10, -4 }, { 18455, 10, -4 }, { -1163, 10, -3 }, { 22426, 10, -4 }, { 7437, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D2ED00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946014, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50904, 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 { "10319688 140 18336831986628969172", "11014199 57 18196375806094773876", "117089 54 18267590108758269406", "11828532 37 17676775382915780587", "11963148 33 18051971713118713391", "12107183 9 18126859196678146241", "12655387 17 18196389022479653741", "12841400 136 18335979766692709527", "13533116 47 18341614880022789997", "13560911 23 18266732485604179179", "1361 2 18266741475070696099", "13989917 61 18264490762069074251", "14028597 1 17560250235382676184", "14429380 30 18265332815823532014", "14863182 85 18265053728996532732", "14910700 183 17982721171591420480", "15392192 29 17910681960012739572", "15419008 42 18043785707399987653", "15803439 3 16957081341108655532", "17138139 8 17606687920609967322", "17492 89 18410572855796962177", "17852330 53 17918002667222800986", "17859628 70 18410855499094643052", "17909252 39 18410298029223872024", "18365409 1 17254284934602499644", "19301676 85 17761767370060712919", "19301679 30 18338526343676621337", "19311894 1 17905328420675187059", "19315092 285 18131637802670628281", "19319366 153 18055070123204234260", "1979834 28 18266455597525991657", "20775530 9 18271519810717979500", "21049683 271 18409170996463391516", "21344244 181 18126025968991544780", "21360442 43 17042050058079612382", "22956985 138 18408884006390197228", "23559900 14 18335414639511999109", "23572383 38 18115309015990758147", "3178227 256 18341046445501958376", "32027 91 18335979771266296877", "345986 75 17703798020056339865", "3886686 26 18053389799481754641", "404807 14 18194127313722820851", "404807 78 17608106577849983906", "437795 96 18046354299395826115", "4435113 14 17823991236963362955", "50009960 94 18188469325111650099", "5104073 3 18201729453265932521", "5309563 4 18339923697357162934", "6441014 3 17978226058766945163", "6700243 42 17095793370189527055", "7970288 3 18120937204921798154", "9555976 147 17489036968492406491", "9980921 52 17986367045613707391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62511, 10, -2 }, { 1614, 10, -2 }, { 692, 10, -2 }, { 128, 10, -2 }, { 2775, 10, -2 }, { 289, 10, -2 }, { 12, 10, -2 }, { 17, 10, 0 }, { 3, 10, 0 }, { -1226, 10, -2 }, { 15, 10, -2 }, { -4, 10, -2 }, { -4, 10, -1 }, { 133, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1382423, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3357, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 112, 51, 191, 265, 60, 214, 8, 175, 219, 121, 142, 200, 37, 193, 99, 57, 234, 147, 202, 197, 98, 42, 153, 1, 40, 209, 178, 229, 87, 251, 136, 213, 268, 252, 96, 71, 246, 144, 48, 179, 43, 82, 269, 186, 217, 198, 6, 187, 207, 248, 196, 227, 169, 177, 103, 18, 33, 245, 224, 3, 243, 164, 145, 74, 256, 111, 232, 267, 238, 131, 70, 221, 4, 192, 223, 173, 59, 128, 115, 23, 220, 120, 64, 174, 241, 54, 41, 77, 45, 237, 79, 110, 14, 230, 47, 100, 228, 89, 262, 141, 242, 151, 260, 104, 203, 199, 215, 271, 94, 119, 231, 155, 62, 52, 90, 7, 122, 157, 15, 261, 78, 92, 270, 139, 91, 185, 108, 130, 208, 212, 146, 107, 25, 195, 126, 180, 80, 127, 183, 72, 124, 86, 189, 255, 105, 13, 101, 68, 264, 35, 244, 102, 258, 10, 235, 12, 132, 218, 67, 50, 204, 190, 137, 165, 66, 247, 250, 46, 22, 184, 226, 27, 138, 55, 5, 149, 81, 49, 56, 31, 211, 34, 32, 116, 93, 171, 85, 30, 159, 83, 135, 63, 160, 106, 154, 88, 158, 205, 272, 38, 236, 148, 222, 182, 20, 17, 44, 201, 143, 167, 259, 9, 95, 26, 16, 172, 24, 156, 176, 76, 123, 150, 168, 114, 113, 170, 117, 266, 161, 239, 133, 11, 240, 97, 206, 84, 129, 188, 125, 73, 162, 28, 194, 65, 210, 75, 134, 118, 19, 152, 53, 233, 36, 61, 109, 163, 253, 216, 29, 257, 181, 58, 225, 21, 263, 69, 249, 140, 254, 39, 166 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "11 0.58", "12 0.57", "13 0.2", "14 -0.14", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.08", "27 0.56", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.36", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.51", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.55", "7 0.28", "9 0.22" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "4 5 7 8 9 rings", "5 3 4 20 25 27 rings", "6 14 16 17 21 22 24 rings", "6 15 18 19 20 23 25 rings", "6 26 28 29 30 31 32 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 2 } } }