PC-Compounds ::= { { id { id cid 53377424 }, 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 }, element { s, o, o, o, n, 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, 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, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 23, 23, 24, 24, 24, 26, 28, 28, 29, 29, 30 }, aid2 { 21, 22, 15, 23, 27, 25, 10, 12, 15, 19, 22, 22, 25, 44, 27, 30, 10, 11, 31, 32, 33, 34, 12, 13, 14, 16, 35, 17, 36, 18, 17, 19, 37, 20, 38, 39, 21, 40, 41, 42, 43, 25, 26, 26, 27, 28, 45, 29, 46, 30, 47, 48 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 10993, 10, -4 }, { -63555, 10, -4 }, { 52906, 10, -4 }, { 2339, 10, -3 }, { -62279, 10, -4 }, { 1785, 10, -4 }, { 25747, 10, -4 }, { 76372, 10, -4 }, { -57644, 10, -4 }, { -68598, 10, -4 }, { -45511, 10, -4 }, { -48514, 10, -4 }, { -32584, 10, -4 }, { -38564, 10, -4 }, { -68796, 10, -4 }, { -22525, 10, -4 }, { -255, 10, -2 }, { -83633, 10, -4 }, { -9028, 10, -4 }, { -895, 10, -2 }, { -6027, 10, -4 }, { 12851, 10, -4 }, { 45144, 10, -4 }, { 66371, 10, -4 }, { 30393, 10, -4 }, { 52898, 10, -4 }, { 65895, 10, -4 }, { 79016, 10, -4 }, { 90197, 10, -4 }, { 88301, 10, -4 }, { -59739, 10, -4 }, { -56572, 10, -4 }, { -73338, 10, -4 }, { -76395, 10, -4 }, { -30655, 10, -4 }, { -40504, 10, -4 }, { -17728, 10, -4 }, { -88481, 10, -4 }, { -85329, 10, -4 }, { -84917, 10, -4 }, { -100249, 10, -4 }, { -88152, 10, -4 }, { -12581, 10, -4 }, { 3281, 10, -3 }, { 49325, 10, -4 }, { 80133, 10, -4 }, { 100195, 10, -4 }, { 96919, 10, -4 } }, y { { 29746, 10, -4 }, { -24684, 10, -4 }, { 436, 10, -3 }, { -14821, 10, -4 }, { -2612, 10, -4 }, { 591, 10, -3 }, { 8333, 10, -4 }, { 8638, 10, -4 }, { 20166, 10, -4 }, { 9584, 10, -4 }, { 12957, 10, -4 }, { -76, 10, -4 }, { 17926, 10, -4 }, { -8444, 10, -4 }, { -14515, 10, -4 }, { 9581, 10, -4 }, { -351, 10, -3 }, { -14481, 10, -4 }, { 1441, 10, -3 }, { -27999, 10, -4 }, { 27695, 10, -4 }, { 12901, 10, -4 }, { -6669, 10, -4 }, { -13508, 10, -4 }, { -4891, 10, -4 }, { -17881, 10, -4 }, { 257, 10, -4 }, { -19483, 10, -4 }, { -11241, 10, -4 }, { 2351, 10, -4 }, { 29018, 10, -4 }, { 23085, 10, -4 }, { 719, 10, -3 }, { 1297, 10, -3 }, { 28062, 10, -4 }, { -18603, 10, -4 }, { -10081, 10, -4 }, { -6807, 10, -4 }, { -1221, 10, -3 }, { -35922, 10, -4 }, { -28038, 10, -4 }, { -30561, 10, -4 }, { 36173, 10, -4 }, { 15557, 10, -4 }, { -27972, 10, -4 }, { -30147, 10, -4 }, { -15379, 10, -4 }, { 8912, 10, -4 } }, z { { 509, 10, -3 }, { 5729, 10, -4 }, { 809, 10, -4 }, { -2002, 10, -4 }, { -1747, 10, -4 }, { 1174, 10, -4 }, { 1756, 10, -4 }, { 1168, 10, -4 }, { -8902, 10, -4 }, { -7209, 10, -4 }, { -4015, 10, -4 }, { -4, 10, -4 }, { -3289, 10, -4 }, { 4838, 10, -4 }, { 118, 10, -3 }, { 1573, 10, -4 }, { 5603, 10, -4 }, { -1655, 10, -4 }, { 2453, 10, -4 }, { 1572, 10, -4 }, { 462, 10, -3 }, { 2391, 10, -4 }, { -797, 10, -4 }, { -2124, 10, -4 }, { -344, 10, -4 }, { -2622, 10, -4 }, { 7, 10, -4 }, { -321, 10, -3 }, { -2083, 10, -4 }, { 42, 10, -4 }, { -2819, 10, -4 }, { -19395, 10, -4 }, { -16792, 10, -4 }, { -298, 10, -4 }, { -667, 10, -3 }, { 805, 10, -3 }, { 9454, 10, -4 }, { 4463, 10, -4 }, { -12227, 10, -4 }, { -4448, 10, -4 }, { -509, 10, -4 }, { 12138, 10, -4 }, { 606, 10, -3 }, { 2938, 10, -4 }, { -4133, 10, -4 }, { -4871, 10, -4 }, { -2852, 10, -4 }, { 945, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E799000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 712372, 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 { 56062, 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 { "10411042 1 18412263956600404241", "10670039 82 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18060149703963417038", "1577012 14 17458338594479447105", "15849732 13 18342736308683925380", "15979999 66 18186803586840035284", "16067689 302 18272653484969691420", "18335252 98 18272090492145530142", "18603816 31 17417806305999261807", "18608769 82 18411980278152158511", "18681886 176 18335697260596189944", "20105231 36 17917718977140665654", "2026 5 18412263922156341263", "20505436 4 8790888449780821593", "20721686 124 12468628422998929168", "21033650 10 17023178280912956573", "21049683 271 18413108385899570936", "21130935 74 18128256693263155122", "21223535 225 14924221573765649111", "21267235 1 18411982477280564849", "21315763 28 18408323268318650412", "232437 2 18409167706175979602", "23559900 14 18411130368401402073", "23569917 315 18199192785921559662", "23729398 52 18196936788574671656", "249057 3 16226054413414830446", "25223398 141 14924815409003365408", "2838139 119 8069734183242687368", "2851757 41 18410582820607113147", "3004659 81 18186518800189603336", "335352 9 18337665331609536309", "3383291 50 18410855490800439331", "4325135 7 18341612591084718428", "439807 62 18335987549304454751", "4461854 278 17704076226220618999", "5385378 56 10375881766321643236", "54039377 194 18341895216875281095", "54583773 228 18334863870191467524", "57527295 17 17749662996916567673", "58083652 198 16128360580547037873", "59682541 35 18060695096707333514", "6201320 215 15575820726082145316", "636775 8 18412832373772276318", "67123 10 18408886244067969926", "9962374 69 18059565958152608687", "999808 66 18409452496941152955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5837, 10, -1 }, { 3097, 10, -2 }, { 285, 10, -2 }, { 72, 10, -2 }, { 1808, 10, -2 }, { 34, 10, -2 }, { -2, 10, -2 }, { -2189, 10, -2 }, { -302, 10, -2 }, { -346, 10, -2 }, { 21, 10, -2 }, { -41, 10, -2 }, { 1, 10, -1 }, { 16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1287572, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 41, 74, 57, 20, 55, 79, 40, 60, 80, 51, 39, 18, 76, 46, 77, 47, 68, 58, 31, 67, 73, 13, 44, 64, 35, 78, 26, 17, 49, 63, 37, 48, 62, 25, 69, 42, 27, 15, 32, 72, 6, 54, 22, 59, 75, 34, 52, 23, 65, 66, 29, 61, 70, 4, 16, 45, 50, 43, 53, 21, 24, 5, 8, 28, 71, 33, 56, 19, 30, 36, 3, 9, 2, 38, 10, 7, 11, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.3", "11 -0.14", "12 0.12", "13 -0.15", "14 -0.15", "15 0.57", "16 0.05", "17 -0.15", "18 0.06", "19 0.17", "2 -0.57", "21 -0.11", "22 0.44", "23 0.05", "25 0.71", "26 -0.15", "27 0.4", "28 -0.15", "29 -0.15", "3 -0.28", "30 0.16", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.48", "6 -0.57", "7 -0.49", "8 -0.57", "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 { 66, 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 { "11", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 acceptor", "5 1 6 19 21 22 rings", "5 3 23 24 26 27 rings", "5 5 9 10 11 12 rings", "6 11 12 13 14 16 17 rings", "6 8 24 27 28 29 30 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 3 } } }