PC-Compounds ::= { { id { id cid 54677709 }, 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 }, element { o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 27 }, aid2 { 14, 39, 13, 18, 25, 18, 8, 9, 13, 15, 22, 23, 23, 26, 10, 11, 28, 12, 29, 30, 14, 18, 16, 17, 15, 31, 32, 14, 33, 34, 19, 35, 20, 36, 21, 37, 21, 38, 24, 26, 40, 41, 42, 43, 44, 27, 45, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 11, below 28, 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 }, conformers { { x { { 11768, 10, -4 }, { -4642, 10, -4 }, { 14193, 10, -4 }, { 2724, 10, -3 }, { -1996, 10, -4 }, { -42336, 10, -4 }, { -6266, 10, -3 }, { 4882, 10, -4 }, { -10328, 10, -4 }, { 10805, 10, -4 }, { 15251, 10, -4 }, { -21568, 10, -4 }, { -265, 10, -4 }, { 8106, 10, -4 }, { -3109, 10, -3 }, { 25636, 10, -4 }, { 14563, 10, -4 }, { 18444, 10, -4 }, { 35333, 10, -4 }, { 24258, 10, -4 }, { 34644, 10, -4 }, { -41547, 10, -4 }, { -55198, 10, -4 }, { 44992, 10, -4 }, { 208, 10, -2 }, { -5421, 10, -3 }, { 14926, 10, -4 }, { -2599, 10, -4 }, { -3933, 10, -4 }, { -14513, 10, -4 }, { -17498, 10, -4 }, { -27258, 10, -4 }, { -26156, 10, -4 }, { -35835, 10, -4 }, { 26394, 10, -4 }, { 6527, 10, -4 }, { 43356, 10, -4 }, { 236, 10, -2 }, { 7978, 10, -4 }, { -32389, 10, -4 }, { -58521, 10, -4 }, { 41886, 10, -4 }, { 54645, 10, -4 }, { 46581, 10, -4 }, { 31512, 10, -4 }, { 19352, 10, -4 }, { -57671, 10, -4 }, { 19764, 10, -4 }, { 16131, 10, -4 }, { 4176, 10, -4 } }, y { { 35596, 10, -4 }, { 18059, 10, -4 }, { 14863, 10, -4 }, { 29372, 10, -4 }, { 2336, 10, -4 }, { -3795, 10, -4 }, { -9529, 10, -4 }, { 1895, 10, -4 }, { -8563, 10, -4 }, { 15683, 10, -4 }, { -8806, 10, -4 }, { -11925, 10, -4 }, { 14449, 10, -4 }, { 22844, 10, -4 }, { -136, 10, -4 }, { -8877, 10, -4 }, { -18754, 10, -4 }, { 20895, 10, -4 }, { -18893, 10, -4 }, { -28772, 10, -4 }, { -28841, 10, -4 }, { -4778, 10, -4 }, { -6734, 10, -4 }, { -39569, 10, -4 }, { 18959, 10, -4 }, { -8327, 10, -4 }, { 11349, 10, -4 }, { 876, 10, -4 }, { -17327, 10, -4 }, { -5886, 10, -4 }, { -15347, 10, -4 }, { -20403, 10, -4 }, { 8436, 10, -4 }, { 3119, 10, -4 }, { -1297, 10, -4 }, { -18823, 10, -4 }, { -18862, 10, -4 }, { -36479, 10, -4 }, { 37743, 10, -4 }, { -2938, 10, -4 }, { -6693, 10, -4 }, { -48048, 10, -4 }, { -35906, 10, -4 }, { -43094, 10, -4 }, { 16809, 10, -4 }, { 2972, 10, -3 }, { -10079, 10, -4 }, { 14231, 10, -4 }, { 559, 10, -4 }, { 1326, 10, -3 } }, z { { -16192, 10, -4 }, { -32862, 10, -4 }, { 20416, 10, -4 }, { 7957, 10, -4 }, { -15451, 10, -4 }, { 1194, 10, -4 }, { 8065, 10, -4 }, { -2611, 10, -4 }, { -20169, 10, -4 }, { -2255, 10, -4 }, { -2138, 10, -4 }, { -10423, 10, -4 }, { -22067, 10, -4 }, { -13249, 10, -4 }, { -816, 10, -3 }, { -1145, 10, -3 }, { 7616, 10, -4 }, { 8992, 10, -4 }, { -11008, 10, -4 }, { 8059, 10, -4 }, { -1253, 10, -4 }, { 148, 10, -2 }, { -2391, 10, -4 }, { -798, 10, -4 }, { 32436, 10, -4 }, { 18813, 10, -4 }, { 4413, 10, -3 }, { 533, 10, -3 }, { -21667, 10, -4 }, { -29935, 10, -4 }, { -837, 10, -4 }, { -14447, 10, -4 }, { -3461, 10, -4 }, { -1748, 10, -3 }, { -19197, 10, -4 }, { 14932, 10, -4 }, { -18339, 10, -4 }, { 15692, 10, -4 }, { -24891, 10, -4 }, { 20241, 10, -4 }, { -12681, 10, -4 }, { -6982, 10, -4 }, { -4455, 10, -4 }, { 945, 10, -3 }, { 31617, 10, -4 }, { 33907, 10, -4 }, { 28895, 10, -4 }, { 53503, 10, -4 }, { 42694, 10, -4 }, { 4496, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034250CD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 44071, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35522, 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 { "10764073 3 14832206593732532590", "11578080 2 18266443335463141252", "12633257 1 17561366162897306583", "13135754 10 17053321232994746118", "13383661 66 14927371709113312041", "133893 2 17555406839802121678", "13533116 47 18335995250597885755", "13965767 371 17846502564936843557", "14251764 30 18263934241207012983", "14739800 52 16557323046411866603", "14950920 106 18195560102260129139", "14955137 171 17703802387589920582", "15475509 84 17845375453168664209", "15664445 248 14996292452216973447", "17974551 9 18202002148838989891", "17980427 23 15553866833091551595", "17980427 26 17129273615198739432", "1813 80 18269570341999997766", "20600515 1 17484538732335507760", "20642791 268 16772929485701227330", "21033648 29 18337940247901783557", "23419403 2 18126541480133881880", "23559900 14 17894920646324605847", "25222932 49 17414713478342304143", "3380486 145 17554566718582434926", "3552219 110 18127711361254889330", "394222 165 16486123075480017355", "404807 78 11893059482052315009", "469060 322 17827654560530313506", "513532 50 17676487297851713659", "59444896 2 17695395505079108132", "6823239 73 17530688718930036779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51723, 10, -2 }, { 925, 10, -2 }, { 391, 10, -2 }, { 33, 10, -1 }, { 1734, 10, -2 }, { 44, 10, -2 }, { -172, 10, -2 }, { -85, 10, -1 }, { -469, 10, -2 }, { -657, 10, -2 }, { -75, 10, -2 }, { -48, 10, -2 }, { 314, 10, -2 }, { 94, 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 { 1102424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 288, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 84, 44, 50, 35, 33, 77, 24, 76, 54, 29, 12, 73, 52, 42, 75, 81, 48, 70, 5, 36, 72, 69, 25, 22, 46, 78, 26, 28, 1, 64, 83, 59, 38, 47, 8, 60, 79, 3, 32, 15, 45, 21, 85, 37, 68, 16, 17, 57, 63, 55, 20, 41, 56, 9, 62, 49, 43, 61, 71, 11, 53, 67, 6, 58, 14, 34, 13, 65, 27, 74, 31, 4, 10, 39, 66, 82, 40, 30, 23, 7, 80, 51, 18, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.53", "10 -0.12", "11 -0.14", "13 0.62", "14 0.09", "15 0.26", "16 -0.15", "17 -0.15", "18 0.71", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.3", "23 0.04", "24 0.14", "25 0.28", "26 0.08", "3 -0.43", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.57", "40 0.15", "41 0.15", "47 0.15", "5 -0.66", "6 0.05", "7 -0.57", "8 0.58", "9 0.3" } }, { 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 { "7", "1 1 donor", "1 2 acceptor", "1 4 acceptor", "3 6 7 23 cation", "5 5 8 10 13 14 rings", "5 6 7 22 23 26 rings", "6 11 16 17 19 20 21 rings" } } }, count { heavy-atom 27, 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 3 } } }