PC-Compounds ::= { { id { id cid 42601085 }, 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 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 23, 24, 29, 30, 6, 9, 12, 6, 8, 33, 7, 9, 7, 11, 10, 31, 32, 14, 13, 34, 35, 17, 18, 16, 36, 19, 37, 38, 15, 39, 16, 20, 40, 21, 41, 22, 42, 43, 44, 45, 46, 47, 48, 23, 49, 23, 50, 25, 26, 27, 51, 28, 52, 29, 53, 29, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 31945, 10, -4 }, { 65245, 10, -4 }, { -4027, 10, -3 }, { -19436, 10, -4 }, { -34379, 10, -4 }, { -26738, 10, -4 }, { -2338, 10, -3 }, { -5002, 10, -4 }, { -44473, 10, -4 }, { 39, 10, -4 }, { -10188, 10, -4 }, { -48831, 10, -4 }, { 1519, 10, -3 }, { -58363, 10, -4 }, { -66831, 10, -4 }, { -61901, 10, -4 }, { -5707, 10, -4 }, { -1815, 10, -4 }, { 19988, 10, -4 }, { -81515, 10, -4 }, { 7146, 10, -4 }, { 1104, 10, -3 }, { 1552, 10, -3 }, { 41956, 10, -4 }, { 41253, 10, -4 }, { 50481, 10, -4 }, { 49077, 10, -4 }, { 58306, 10, -4 }, { 57603, 10, -4 }, { 64041, 10, -4 }, { -2642, 10, -4 }, { 24, 10, -3 }, { -23939, 10, -4 }, { -5049, 10, -4 }, { -2701, 10, -4 }, { -4479, 10, -3 }, { 20313, 10, -4 }, { 17951, 10, -4 }, { -61897, 10, -4 }, { -68867, 10, -4 }, { -1211, 10, -3 }, { -5161, 10, -4 }, { 15271, 10, -4 }, { 3083, 10, -3 }, { 17662, 10, -4 }, { -87308, 10, -4 }, { -84345, 10, -4 }, { -84444, 10, -4 }, { 10467, 10, -4 }, { 17364, 10, -4 }, { 34715, 10, -4 }, { 51157, 10, -4 }, { 4804, 10, -3 }, { 64929, 10, -4 }, { 70809, 10, -4 }, { 67295, 10, -4 }, { 53929, 10, -4 } }, y { { 30214, 10, -4 }, { -13937, 10, -4 }, { -5429, 10, -4 }, { -16305, 10, -4 }, { 16137, 10, -4 }, { -5083, 10, -4 }, { 825, 10, -3 }, { -16591, 10, -4 }, { 7752, 10, -4 }, { -30964, 10, -4 }, { 13488, 10, -4 }, { -16354, 10, -4 }, { -31778, 10, -4 }, { 9922, 10, -4 }, { -577, 10, -4 }, { -14258, 10, -4 }, { 167, 10, -2 }, { 15379, 10, -4 }, { -46207, 10, -4 }, { 103, 10, -3 }, { 21801, 10, -4 }, { 20482, 10, -4 }, { 23691, 10, -4 }, { 16923, 10, -4 }, { 4217, 10, -4 }, { 19258, 10, -4 }, { -6154, 10, -4 }, { 8885, 10, -4 }, { -382, 10, -3 }, { -26672, 10, -4 }, { -11415, 10, -4 }, { -11733, 10, -4 }, { -25415, 10, -4 }, { -36074, 10, -4 }, { -36385, 10, -4 }, { -26323, 10, -4 }, { -26455, 10, -4 }, { -26836, 10, -4 }, { 20116, 10, -4 }, { -22536, 10, -4 }, { 15282, 10, -4 }, { 12937, 10, -4 }, { -5175, 10, -3 }, { -46558, 10, -4 }, { -51301, 10, -4 }, { -3143, 10, -4 }, { 11559, 10, -4 }, { -4117, 10, -4 }, { 24237, 10, -4 }, { 21926, 10, -4 }, { 2182, 10, -4 }, { 29093, 10, -4 }, { -15769, 10, -4 }, { 10762, 10, -4 }, { -33523, 10, -4 }, { -26299, 10, -4 }, { -3075, 10, -3 } }, z { { -8627, 10, -4 }, { 12984, 10, -4 }, { 1211, 10, -4 }, { -2804, 10, -4 }, { 1442, 10, -4 }, { -984, 10, -4 }, { -796, 10, -4 }, { -5187, 10, -4 }, { 2629, 10, -4 }, { -6167, 10, -4 }, { -2663, 10, -4 }, { 2005, 10, -4 }, { -8195, 10, -4 }, { 5022, 10, -4 }, { 5823, 10, -4 }, { 4257, 10, -4 }, { -15476, 10, -4 }, { 8333, 10, -4 }, { -8473, 10, -4 }, { 8313, 10, -4 }, { -17294, 10, -4 }, { 6513, 10, -4 }, { -6301, 10, -4 }, { -2115, 10, -4 }, { -7827, 10, -4 }, { 8676, 10, -4 }, { -2752, 10, -4 }, { 13753, 10, -4 }, { 8038, 10, -4 }, { 6662, 10, -4 }, { -14538, 10, -4 }, { 3096, 10, -4 }, { -2636, 10, -4 }, { -14441, 10, -4 }, { 2977, 10, -4 }, { 792, 10, -4 }, { -95, 10, -4 }, { -17581, 10, -4 }, { 6166, 10, -4 }, { 4937, 10, -4 }, { -24151, 10, -4 }, { 18387, 10, -4 }, { -16649, 10, -4 }, { -9934, 10, -4 }, { 933, 10, -4 }, { 7, 10, -4 }, { 9361, 10, -4 }, { 17526, 10, -4 }, { -27356, 10, -4 }, { 15239, 10, -4 }, { -16275, 10, -4 }, { 1326, 10, -3 }, { -7663, 10, -4 }, { 2216, 10, -3 }, { 11875, 10, -4 }, { -379, 10, -3 }, { 7715, 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 "028A0A7D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 804823, 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 { 45787, 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 { "10939801 23 18337669828345089592", "11578080 2 16517632674262639183", "11719270 70 18412266151143303095", "12236239 1 17968942036775820077", "12422481 6 18334576849567536212", "12925494 130 17980757143139337712", "13383668 262 16665467754450982503", "13533116 47 18334296513111437912", "13551218 46 18334573568333964708", "1361 2 18410295809153157938", "14028597 1 17488759912604448915", "14347424 109 18412261770219373056", "14394314 77 18270678791470644569", "14725015 67 18261952939002835226", "15183329 4 18340498845418735293", "15264996 154 18044104454066936658", "15419008 42 18117825608790527893", "16994733 274 14907913656511282931", "1813 80 17313099787251691668", "19315958 150 18343017839891200472", "1979834 28 17846222137937012742", "20028762 73 18343866628028161246", "208703 8 17606098621306362106", "21130935 74 18336830913404058337", "221357 26 10809332331434925648", "23569943 247 17749665178200382505", "3004659 81 18337964475464524324", "3680242 22 18410298012444721122", "4073 2 17824831289031406488", "4093350 32 17060070190116389039", "4340502 62 18202285818216798252", "5265222 85 18124046877403567316", "5385378 56 18342748399206643891", "54039377 194 18114461159808952946", "56633871 153 18410567380093539670", "59755656 215 18411426111765216125", "6679774 75 18335971047529434434", "86090 222 18270412603010501734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60042, 10, -2 }, { 1812, 10, -2 }, { 418, 10, -2 }, { 12, 10, -1 }, { 124, 10, -1 }, { 406, 10, -2 }, { -12, 10, -2 }, { 308, 10, -2 }, { 866, 10, -2 }, { -504, 10, -2 }, { -139, 10, -2 }, { -105, 10, -2 }, { -3, 10, -1 }, { -41, 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 { 1281957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3363, 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, 6, 23, 9, 17, 20, 12, 5, 25, 4, 22, 2, 11, 27, 29, 16, 24, 19, 21, 28, 13, 3, 18, 15, 30, 26, 14, 10, 7, 8 } } } } }, 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 -0.2", "11 0.05", "12 -0.18", "14 -0.11", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.36", "20 0.14", "21 -0.15", "22 -0.15", "23 0.1", "24 0.1", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 0.33", "30 0.28", "33 0.4", "36 0.15", "39 0.15", "4 -0.85", "40 0.15", "41 0.15", "42 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.07", "7 0.17", "8 0.37", "9 0.14" } }, { 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 { 8, 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 { "9", "1 19 hydrophobe", "1 2 acceptor", "1 4 cation", "1 4 donor", "3 3 5 9 cation", "5 3 5 6 7 9 rings", "6 11 17 18 21 22 23 rings", "6 24 25 26 27 28 29 rings", "6 3 9 12 14 15 16 rings" } } }, count { heavy-atom 30, 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 } } }