PC-Compounds ::= { { id { id cid 49837921 }, 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, 58 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 15, 45, 15, 16, 22, 31, 23, 32, 12, 16, 43, 18, 19, 21, 17, 18, 29, 30, 11, 13, 14, 33, 12, 34, 35, 15, 36, 37, 38, 39, 40, 41, 42, 17, 19, 20, 44, 22, 23, 24, 25, 26, 27, 29, 46, 30, 47, 28, 48, 28, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 11, bottom 15, below 36, parity clockwise, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -43656, 10, -4 }, { -63424, 10, -4 }, { -24268, 10, -4 }, { 6434, 10, -4 }, { 30504, 10, -4 }, { -30706, 10, -4 }, { 14292, 10, -4 }, { -339, 10, -3 }, { 53992, 10, -4 }, { -48974, 10, -4 }, { -51873, 10, -4 }, { -44835, 10, -4 }, { -55921, 10, -4 }, { -53165, 10, -4 }, { -51699, 10, -4 }, { -21461, 10, -4 }, { -7285, 10, -4 }, { 9658, 10, -4 }, { 3512, 10, -4 }, { 18214, 10, -4 }, { 2751, 10, -3 }, { 16289, 10, -4 }, { 28383, 10, -4 }, { 31725, 10, -4 }, { 3652, 10, -3 }, { 24534, 10, -4 }, { 36628, 10, -4 }, { 34705, 10, -4 }, { 44949, 10, -4 }, { 49531, 10, -4 }, { 9806, 10, -4 }, { 23472, 10, -4 }, { -38186, 10, -4 }, { -62723, 10, -4 }, { -48889, 10, -4 }, { -4587, 10, -3 }, { -53286, 10, -4 }, { -52932, 10, -4 }, { -66812, 10, -4 }, { -4643, 10, -3 }, { -52684, 10, -4 }, { -63421, 10, -4 }, { -27442, 10, -4 }, { 4177, 10, -4 }, { -48401, 10, -4 }, { 25204, 10, -4 }, { 33937, 10, -4 }, { 23096, 10, -4 }, { 4458, 10, -3 }, { 41127, 10, -4 }, { 4875, 10, -3 }, { 56875, 10, -4 }, { 12027, 10, -4 }, { 18349, 10, -4 }, { 1201, 10, -4 }, { 12656, 10, -4 }, { 26656, 10, -4 }, { 2585, 10, -3 } }, y { { -7973, 10, -4 }, { 2529, 10, -4 }, { 2791, 10, -3 }, { -23956, 10, -4 }, { -2062, 10, -4 }, { 6288, 10, -4 }, { 11417, 10, -4 }, { -1171, 10, -4 }, { 22787, 10, -4 }, { -4838, 10, -4 }, { 7724, 10, -4 }, { 8897, 10, -4 }, { -4808, 10, -4 }, { -17333, 10, -4 }, { 865, 10, -4 }, { 16169, 10, -4 }, { 11807, 10, -4 }, { -1064, 10, -4 }, { 19802, 10, -4 }, { -12662, 10, -4 }, { 15199, 10, -4 }, { -23749, 10, -4 }, { -12751, 10, -4 }, { 28097, 10, -4 }, { 609, 10, -3 }, { -34926, 10, -4 }, { -23927, 10, -4 }, { -35013, 10, -4 }, { 31363, 10, -4 }, { 10341, 10, -4 }, { -19119, 10, -4 }, { -1936, 10, -4 }, { -5444, 10, -4 }, { 8678, 10, -4 }, { 16415, 10, -4 }, { 19315, 10, -4 }, { -1372, 10, -3 }, { 3973, 10, -4 }, { -4564, 10, -4 }, { -19274, 10, -4 }, { -26219, 10, -4 }, { -16521, 10, -4 }, { -3211, 10, -4 }, { 30332, 10, -4 }, { -12778, 10, -4 }, { 35564, 10, -4 }, { -3682, 10, -4 }, { -43603, 10, -4 }, { -24067, 10, -4 }, { -43712, 10, -4 }, { 41277, 10, -4 }, { 3718, 10, -4 }, { -8412, 10, -4 }, { -2461, 10, -3 }, { -20685, 10, -4 }, { -2366, 10, -4 }, { -10322, 10, -4 }, { 7396, 10, -4 } }, z { { 22817, 10, -4 }, { 19627, 10, -4 }, { -807, 10, -4 }, { -15088, 10, -4 }, { 20333, 10, -4 }, { 4583, 10, -4 }, { -1881, 10, -4 }, { 2819, 10, -4 }, { -8979, 10, -4 }, { -16623, 10, -4 }, { -8098, 10, -4 }, { 5507, 10, -4 }, { -30221, 10, -4 }, { -8787, 10, -4 }, { 16441, 10, -4 }, { 1454, 10, -4 }, { 63, 10, -3 }, { 1226, 10, -4 }, { -2302, 10, -4 }, { 2582, 10, -4 }, { -4241, 10, -4 }, { -5661, 10, -4 }, { 1213, 10, -3 }, { -1204, 10, -4 }, { -9645, 10, -4 }, { -4358, 10, -4 }, { 13434, 10, -4 }, { 5188, 10, -4 }, { -3739, 10, -4 }, { -11801, 10, -4 }, { -28068, 10, -4 }, { 32733, 10, -4 }, { -18523, 10, -4 }, { -6699, 10, -4 }, { -14127, 10, -4 }, { 8845, 10, -4 }, { -36013, 10, -4 }, { -3604, 10, -3 }, { -29096, 10, -4 }, { -411, 10, -4 }, { -15187, 10, -4 }, { -5037, 10, -4 }, { 613, 10, -3 }, { -47, 10, -2 }, { 29931, 10, -4 }, { 3195, 10, -4 }, { -13458, 10, -4 }, { -10739, 10, -4 }, { 20839, 10, -4 }, { 6201, 10, -4 }, { -1505, 10, -4 }, { -16268, 10, -4 }, { -27766, 10, -4 }, { -32156, 10, -4 }, { -34632, 10, -4 }, { 31117, 10, -4 }, { 39006, 10, -4 }, { 37912, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "02F8776100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1119332, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66034, 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 { "10190206 1 18125722537350108980", "11135926 11 18335703879119551053", "11421498 54 17345497919476241456", "11578080 2 16154258392055464886", "12553582 1 18342176678903935505", "13009979 54 17770507435065466808", "140371 6 17547854058097704156", "14347424 109 18266195941716388017", "14790565 3 18121226642931347380", "15250474 111 18271516542569802479", "15324884 4 17619880905007500802", "15537594 2 18201445774770109725", "23559900 14 18118399544900773241", "25222932 49 18043262421132083675", "3178227 256 18336278924339590696", "32027 91 16806710790499969227", "404807 78 17755014534446516531", "4340502 62 17313107488143409696", "5104073 3 18189066313155561769", "59755656 215 18187378635609936864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60927, 10, -2 }, { 1328, 10, -2 }, { 371, 10, -2 }, { 24, 10, -1 }, { 1881, 10, -2 }, { 109, 10, -2 }, { 38, 10, -2 }, { -201, 10, -2 }, { -86, 10, -2 }, { -572, 10, -2 }, { -77, 10, -2 }, { 175, 10, -2 }, { 104, 10, -2 }, { -192, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1305295, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3358, 10, -1 } } } } }, 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 { 1, 23, 20, 19, 26, 14, 29, 35, 5, 34, 6, 13, 32, 28, 38, 17, 18, 3, 36, 30, 22, 27, 33, 9, 15, 10, 37, 12, 16, 31, 11, 24, 21, 4, 25, 8, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.65", "12 0.36", "15 0.66", "16 0.72", "17 0.14", "18 0.13", "19 -0.3", "2 -0.57", "20 0.05", "21 -0.02", "22 0.08", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.57", "30 0.16", "31 0.28", "32 0.28", "4 -0.36", "43 0.37", "44 0.15", "45 0.5", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "6 -0.73", "7 0.33", "8 -0.57", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 9 acceptor", "3 1 2 15 anion", "3 10 13 14 hydrophobe", "3 7 8 18 cation", "5 7 8 17 18 19 rings", "6 20 22 23 26 27 28 rings", "6 9 21 24 25 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }