PC-Compounds ::= { { id { id cid 8362 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 8, 13, 13, 15, 41, 5, 7, 10, 11, 6, 20, 21, 9, 12, 22, 8, 23, 24, 9, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 14, 15, 16, 17, 18, 37, 19, 38, 19, 39, 40 }, order { 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, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 9, bottom 12, below 22, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 25, 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 }, conformers { { x { { 956, 10, -4 }, { 9498, 10, -4 }, { 3019, 10, -3 }, { -36459, 10, -4 }, { -36945, 10, -4 }, { -27358, 10, -4 }, { -21859, 10, -4 }, { -12308, 10, -4 }, { -13051, 10, -4 }, { -42709, 10, -4 }, { -44691, 10, -4 }, { -27831, 10, -4 }, { 10742, 10, -4 }, { 23544, 10, -4 }, { 32606, 10, -4 }, { 25956, 10, -4 }, { 44572, 10, -4 }, { 3792, 10, -3 }, { 47227, 10, -4 }, { -47195, 10, -4 }, { -34405, 10, -4 }, { -30597, 10, -4 }, { -18239, 10, -4 }, { -21266, 10, -4 }, { -14787, 10, -4 }, { -9092, 10, -4 }, { -6611, 10, -4 }, { -42587, 10, -4 }, { -37437, 10, -4 }, { -53151, 10, -4 }, { -44574, 10, -4 }, { -55144, 10, -4 }, { -40705, 10, -4 }, { -21262, 10, -4 }, { -24642, 10, -4 }, { -3799, 10, -3 }, { 18964, 10, -4 }, { 51915, 10, -4 }, { 40006, 10, -4 }, { 56545, 10, -4 }, { 37744, 10, -4 } }, y { { 7757, 10, -4 }, { -9338, 10, -4 }, { -20754, 10, -4 }, { 8557, 10, -4 }, { -4422, 10, -4 }, { -15361, 10, -4 }, { 13388, 10, -4 }, { 255, 10, -3 }, { -9992, 10, -4 }, { 6274, 10, -4 }, { 19445, 10, -4 }, { -27524, 10, -4 }, { -615, 10, -4 }, { 2201, 10, -4 }, { -7995, 10, -4 }, { 15139, 10, -4 }, { -5144, 10, -4 }, { 17988, 10, -4 }, { 7846, 10, -4 }, { -8353, 10, -4 }, { -203, 10, -3 }, { -18686, 10, -4 }, { 16998, 10, -4 }, { 22103, 10, -4 }, { 114, 10, -4 }, { -7734, 10, -4 }, { -17929, 10, -4 }, { 15504, 10, -4 }, { -1363, 10, -4 }, { 3063, 10, -4 }, { 28837, 10, -4 }, { 16372, 10, -4 }, { 21532, 10, -4 }, { -35469, 10, -4 }, { -24943, 10, -4 }, { -31573, 10, -4 }, { 23263, 10, -4 }, { -12946, 10, -4 }, { 28109, 10, -4 }, { 10069, 10, -4 }, { -26371, 10, -4 } }, z { { -5488, 10, -4 }, { -18322, 10, -4 }, { -4912, 10, -4 }, { 525, 10, -4 }, { 8932, 10, -4 }, { 3939, 10, -4 }, { -81, 10, -3 }, { -5817, 10, -4 }, { 2865, 10, -4 }, { -13373, 10, -4 }, { 7669, 10, -4 }, { 13189, 10, -4 }, { -9866, 10, -4 }, { -2892, 10, -4 }, { -773, 10, -4 }, { 1304, 10, -4 }, { 5808, 10, -4 }, { 7885, 10, -4 }, { 10138, 10, -4 }, { 9114, 10, -4 }, { 19354, 10, -4 }, { -6, 10, -1 }, { 8922, 10, -4 }, { -7465, 10, -4 }, { -1622, 10, -3 }, { 12864, 10, -4 }, { -1088, 10, -4 }, { -19283, 10, -4 }, { -19157, 10, -4 }, { -12487, 10, -4 }, { 2024, 10, -4 }, { 8842, 10, -4 }, { 17662, 10, -4 }, { 9496, 10, -4 }, { 23345, 10, -4 }, { 13755, 10, -4 }, { -44, 10, -3 }, { 7632, 10, -4 }, { 11228, 10, -4 }, { 15256, 10, -4 }, { -2471, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000020AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554281, 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 { 25372, 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 { "10366900 7 18272365390894320832", "11045977 3 18410290315879014498", "11089746 13 17346307207584846936", "11132069 177 18040996237155873429", "11370993 144 18339927017340171081", "11370993 70 18409726266034690122", "11405975 8 18408322185627916704", "11552529 35 18267302208515206675", "11615757 297 16271926042694090017", "12251169 10 18411417315229114556", "12346177 29 17894907464574154175", "12403259 118 18270951470818303248", "12500047 106 18259981561413173487", "12507560 40 18341897419797767334", "12553582 1 15357694197699444666", "12633257 1 18261382330858520096", "12670546 177 8502652610313813904", "128620 24 13470684854135144653", "12892183 10 18265050413249358522", "12916754 54 10881404231444368701", "13083527 12 17832990825256226447", "13224815 77 16988850487740726168", "13533116 47 18339642222670543991", "13583140 156 18271239529557430594", "13675066 3 17821453451976880673", "14004511 7 18186805755681356841", "14178342 30 18186808010312697883", "14289901 80 18200871884923218242", "14341114 176 18409171004599989472", "14866123 147 16828412736466796810", "15375358 24 18342457032292580871", "1813 80 16153428333437600846", "200 152 17561073709883902021", "20279233 1 18410294717940931095", "20361792 2 15357694219021489070", "204376 136 17203327835962343078", "20600515 1 18335149673846684317", "20645477 56 18334016073390026889", "20645477 70 17917709063685823998", "20681677 76 18269832176127803105", "21065198 57 18410293618571715136", "21065199 12 18410857698048826898", "21864079 5 15697733583110877714", "22094290 60 10375872982875541873", "22854114 59 17989204841346401020", "23402539 116 18340477894668343157", "23503953 91 18113903770693539101", "23557571 272 18268167477111211775", "23559900 14 18335712611315558726", "26918003 58 18409441488591761912", "296302 2 17704354355496114165", "351380 180 18271801302790370741", "3545911 37 18410857663625947096", "4214541 1 18335138708699614657", "49207404 50 18341896346145646706", "5104073 3 18335977653694641304", "58807428 26 18041566832515345339", "5924683 9 18339640165587093579", "602551 16 17822291323003327042", "69090 78 18411695470185471495", "7615 1 17314523714785625159", "90127 26 17917719002150618444", "9709674 26 18411985753829220631" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3734, 10, -1 }, { 1031, 10, -2 }, { 221, 10, -2 }, { 122, 10, -2 }, { 263, 10, -2 }, { 86, 10, -2 }, { 22, 10, -2 }, { -227, 10, -2 }, { -27, 10, -1 }, { -122, 10, -2 }, { -69, 10, -2 }, { -27, 10, -2 }, { 16, 10, -2 }, { 116, 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 { 780913, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2111, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 149, 90, 161, 196, 119, 99, 141, 13, 238, 158, 91, 81, 144, 40, 59, 19, 120, 115, 84, 218, 77, 118, 109, 48, 105, 229, 46, 174, 27, 64, 56, 73, 76, 111, 178, 225, 117, 222, 167, 153, 83, 87, 203, 195, 23, 210, 133, 100, 18, 131, 151, 207, 138, 25, 45, 47, 8, 7, 53, 157, 155, 121, 181, 52, 193, 51, 57, 173, 78, 50, 44, 54, 171, 180, 11, 228, 26, 224, 143, 94, 199, 31, 125, 147, 20, 69, 10, 154, 215, 16, 134, 140, 37, 9, 160, 88, 80, 200, 232, 136, 22, 148, 63, 227, 223, 55, 234, 163, 188, 102, 86, 217, 126, 237, 166, 68, 230, 41, 36, 214, 61, 191, 98, 75, 70, 208, 164, 190, 112, 184, 142, 21, 89, 14, 209, 67, 29, 235, 172, 127, 168, 92, 176, 169, 137, 95, 212, 4, 202, 38, 114, 150, 96, 17, 162, 197, 79, 130, 219, 116, 132, 34, 33, 179, 233, 82, 72, 110, 32, 165, 226, 30, 71, 5, 170, 146, 145, 49, 231, 2, 183, 211, 65, 74, 159, 175, 129, 42, 220, 182, 58, 185, 156, 15, 194, 93, 139, 28, 198, 3, 66, 39, 113, 186, 106, 187, 6, 206, 213, 103, 12, 60, 123, 97, 62, 205, 192, 122, 35, 201, 24, 128, 177, 124, 189, 85, 216, 107, 236, 204, 43, 221, 152, 104, 101, 135, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.43", "13 0.63", "14 0.09", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "3 -0.53", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "41 0.45", "8 0.28" } }, { 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 { 42, 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 { "5", "1 2 acceptor", "1 3 donor", "3 4 10 11 hydrophobe", "6 14 15 16 17 18 19 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }