PC-Compounds ::= { { id { id cid 71777 }, 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 }, element { cl, cl, f, f, f, f, f, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 21, 22, 22, 24, 26, 26, 26, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 21, 23, 16, 17, 17, 20, 20, 20, 28, 29, 17, 18, 25, 27, 19, 25, 36, 25, 27, 37, 17, 20, 33, 21, 22, 23, 24, 24, 23, 34, 35, 27, 28, 29, 30, 31, 32, 38, 32, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 3, top 17, bottom 20, below 33, 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 }, conformers { { x { { 27526, 10, -4 }, { 2143, 10, -4 }, { 70154, 10, -4 }, { 4313, 10, -3 }, { 53041, 10, -4 }, { 83562, 10, -4 }, { 65651, 10, -4 }, { 74539, 10, -4 }, { -48974, 10, -4 }, { -71184, 10, -4 }, { 42212, 10, -4 }, { -19837, 10, -4 }, { -47476, 10, -4 }, { -13033, 10, -4 }, { -35404, 10, -4 }, { 63079, 10, -4 }, { 50102, 10, -4 }, { 28634, 10, -4 }, { 1059, 10, -4 }, { 71822, 10, -4 }, { 2059, 10, -3 }, { 22811, 10, -4 }, { 8942, 10, -4 }, { 6721, 10, -4 }, { -22319, 10, -4 }, { -59761, 10, -4 }, { -47314, 10, -4 }, { -60081, 10, -4 }, { -71376, 10, -4 }, { -72016, 10, -4 }, { -83312, 10, -4 }, { -83631, 10, -4 }, { 60961, 10, -4 }, { 29074, 10, -4 }, { 1155, 10, -4 }, { -16733, 10, -4 }, { -36142, 10, -4 }, { -72261, 10, -4 }, { -92355, 10, -4 }, { -92924, 10, -4 } }, y { { -27235, 10, -4 }, { 28484, 10, -4 }, { 729, 10, -3 }, { 8832, 10, -4 }, { 17844, 10, -4 }, { -961, 10, -3 }, { -12976, 10, -4 }, { 6931, 10, -4 }, { 18764, 10, -4 }, { -21199, 10, -4 }, { -1952, 10, -4 }, { -18632, 10, -4 }, { -2086, 10, -3 }, { 311, 10, -3 }, { -1694, 10, -4 }, { -923, 10, -4 }, { 6109, 10, -4 }, { -844, 10, -4 }, { 2, 10, -1 }, { -4121, 10, -4 }, { -11799, 10, -4 }, { 1154, 10, -3 }, { 12968, 10, -4 }, { -10371, 10, -4 }, { -692, 10, -3 }, { -1407, 10, -4 }, { -8795, 10, -4 }, { 12299, 10, -4 }, { -8028, 10, -4 }, { 19382, 10, -4 }, { -945, 10, -4 }, { 12759, 10, -4 }, { -10109, 10, -4 }, { 20061, 10, -4 }, { -19273, 10, -4 }, { 12357, 10, -4 }, { 8088, 10, -4 }, { 30051, 10, -4 }, { -6103, 10, -4 }, { 18274, 10, -4 } }, z { { -291, 10, -3 }, { 9245, 10, -4 }, { -16496, 10, -4 }, { -15967, 10, -4 }, { 1475, 10, -4 }, { -88, 10, -4 }, { 11826, 10, -4 }, { 10938, 10, -4 }, { -7601, 10, -4 }, { 5272, 10, -4 }, { 4076, 10, -4 }, { -3519, 10, -4 }, { -5644, 10, -4 }, { 2203, 10, -4 }, { -226, 10, -4 }, { -8227, 10, -4 }, { -4668, 10, -4 }, { 3578, 10, -4 }, { 2721, 10, -4 }, { 3688, 10, -4 }, { 446, 10, -4 }, { 628, 10, -3 }, { 5847, 10, -4 }, { 14, 10, -4 }, { -77, 10, -3 }, { -1202, 10, -4 }, { -2656, 10, -4 }, { -3779, 10, -4 }, { 2772, 10, -4 }, { -2384, 10, -4 }, { 4167, 10, -4 }, { 159, 10, -3 }, { -13795, 10, -4 }, { 8813, 10, -4 }, { -2471, 10, -4 }, { 4255, 10, -4 }, { 2418, 10, -4 }, { -439, 10, -3 }, { 7259, 10, -4 }, { 2676, 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 "0001186100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 816072, 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 { 35577, 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 18186802462005794051", "10050765 1 18052821347489948200", "100830 39 18410291381564329401", "10299344 5 18040434391056630387", "10319688 140 16701190659814961134", "106641 1 8718823168288471358", "11135926 11 18338786858422130719", "11719270 70 18342454820954843662", "12664476 115 18409727362406475541", "12838862 33 18129928031644642506", "14251752 14 18409729555931789093", "14251764 18 18261109673618498683", "14251764 46 18410856559639828562", "14294032 229 18192437372598602092", "14933364 13 18410013230701706679", "15183329 4 18273500057003260625", "15198563 99 16773529771315250273", "15419008 47 17561075895854081673", "15439362 3 18051692449844782528", "15840311 113 17530971314634911980", "15849732 13 17489587874471500917", "16087824 20 18270683053207401913", "16989713 51 17916299623641316487", "18335252 98 18335989714421899619", "18608769 82 18409729582471622219", "19611394 137 17896615062609919363", "19841028 212 18261388881233182538", "21267235 1 18342460352217878785", "21315763 28 18333731342622143773", "21365058 27 15791731901943216273", "21792934 111 18201992236397284616", "21792961 116 18338229371386885085", "22224240 67 10953458543858419536", "23559900 14 18059285586951091657", "24771293 8 17843100744653952528", "249057 3 17988922297460663527", "3092352 35 17458346351391246530", "335352 9 18342736334548589869", "335507 130 18409453622396982919", "4073 2 18113623425815701107", "4098825 35 18040432157446692149", "4325135 7 18187365415436667613", "4339292 15 17774432915574959279", "5283156 175 18409730638959769530", "5758199 1 17385443228542407179", "59682541 35 11530489938792003989", "59755656 520 17313100878257572955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57652, 10, -2 }, { 2716, 10, -2 }, { 227, 10, -2 }, { 92, 10, -2 }, { 802, 10, -2 }, { 2, 10, -2 }, { 14, 10, -2 }, { 119, 10, -2 }, { 57, 10, -2 }, { 12, 10, -1 }, { -14, 10, -2 }, { -113, 10, -2 }, { 18, 10, -2 }, { 17, 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 { 1230332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3208, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 130, 168, 98, 24, 112, 52, 41, 51, 71, 17, 58, 137, 118, 68, 100, 113, 142, 117, 102, 67, 105, 99, 107, 37, 129, 49, 94, 153, 34, 62, 69, 61, 10, 82, 26, 79, 160, 174, 148, 165, 116, 75, 73, 127, 162, 45, 145, 135, 20, 12, 163, 169, 23, 78, 81, 97, 154, 48, 106, 111, 170, 151, 19, 64, 173, 175, 76, 53, 50, 167, 21, 27, 146, 90, 42, 47, 88, 144, 134, 87, 124, 72, 95, 110, 157, 172, 103, 35, 40, 122, 43, 164, 92, 171, 14, 86, 176, 36, 22, 133, 93, 84, 138, 57, 13, 83, 6, 28, 89, 18, 70, 30, 139, 46, 65, 15, 149, 104, 63, 29, 38, 31, 25, 114, 159, 126, 39, 56, 166, 77, 16, 3, 141, 150, 147, 115, 11, 128, 121, 33, 156, 101, 158, 7, 44, 74, 80, 161, 136, 2, 96, 32, 8, 9, 155, 152, 5, 123, 4, 125, 131, 119, 108, 140, 59, 91, 109, 143, 120, 132, 60, 55, 66, 54, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 -0.19", "11 -0.36", "12 -0.57", "13 -0.57", "14 -0.55", "15 -0.49", "16 0.34", "17 0.96", "18 0.08", "19 0.12", "2 -0.18", "20 1.02", "21 0.18", "22 -0.15", "23 0.18", "24 -0.15", "25 0.69", "26 0.09", "27 0.54", "28 0.19", "29 0.19", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.19" } }, { 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 { 9, 10, 0 } }, { 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 { "7", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 donor", "1 15 donor", "6 18 19 21 22 23 24 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 5 } } }