PC-Compounds ::= { { id { id cid 51590225 }, 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, 59 }, element { o, o, o, o, o, 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, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 17, 22, 16, 48, 18, 53, 25, 29, 25, 8, 9, 12, 31, 10, 11, 14, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 13, 40, 41, 15, 16, 18, 42, 43, 17, 20, 19, 21, 44, 45, 21, 23, 22, 25, 24, 26, 27, 46, 28, 47, 49, 50, 51, 28, 52, 54, 30, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, 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, 58, 59 }, conformers { { x { { 29859, 10, -4 }, { 13454, 10, -4 }, { -73934, 10, -4 }, { -9986, 10, -4 }, { -4885, 10, -4 }, { -14615, 10, -4 }, { -39014, 10, -4 }, { -27498, 10, -4 }, { -14389, 10, -4 }, { -39241, 10, -4 }, { -26502, 10, -4 }, { -2565, 10, -4 }, { 10389, 10, -4 }, { -50554, 10, -4 }, { 15003, 10, -4 }, { 18104, 10, -4 }, { 27113, 10, -4 }, { -63038, 10, -4 }, { 30317, 10, -4 }, { 10224, 10, -4 }, { 35106, 10, -4 }, { 1959, 10, -3 }, { 38089, 10, -4 }, { 47298, 10, -4 }, { -1839, 10, -4 }, { 20592, 10, -4 }, { 50209, 10, -4 }, { 54789, 10, -4 }, { -22363, 10, -4 }, { -29717, 10, -4 }, { -14327, 10, -4 }, { -2726, 10, -3 }, { -27833, 10, -4 }, { -14375, 10, -4 }, { -531, 10, -3 }, { -48394, 10, -4 }, { -39004, 10, -4 }, { -25685, 10, -4 }, { -26348, 10, -4 }, { -3392, 10, -4 }, { -3393, 10, -4 }, { -5219, 10, -3 }, { -48931, 10, -4 }, { -61751, 10, -4 }, { -65729, 10, -4 }, { 35166, 10, -4 }, { 50986, 10, -4 }, { 16144, 10, -4 }, { 14757, 10, -4 }, { 30974, 10, -4 }, { 168, 10, -2 }, { 56119, 10, -4 }, { -81744, 10, -4 }, { 64221, 10, -4 }, { -20317, 10, -4 }, { -28429, 10, -4 }, { -31665, 10, -4 }, { -23656, 10, -4 }, { -39238, 10, -4 } }, y { { 18574, 10, -4 }, { -28293, 10, -4 }, { -20033, 10, -4 }, { 30614, 10, -4 }, { 26184, 10, -4 }, { -5665, 10, -4 }, { -16011, 10, -4 }, { -542, 10, -3 }, { -17158, 10, -4 }, { -4731, 10, -4 }, { -16137, 10, -4 }, { -5656, 10, -4 }, { -5209, 10, -4 }, { -15456, 10, -4 }, { 6577, 10, -4 }, { -16892, 10, -4 }, { 6248, 10, -4 }, { -20592, 10, -4 }, { -17087, 10, -4 }, { 19898, 10, -4 }, { -5301, 10, -4 }, { 26741, 10, -4 }, { -28726, 10, -4 }, { -5208, 10, -4 }, { 25631, 10, -4 }, { 40657, 10, -4 }, { -28626, 10, -4 }, { -16923, 10, -4 }, { 36609, 10, -4 }, { 41389, 10, -4 }, { 2997, 10, -4 }, { 3455, 10, -4 }, { -14443, 10, -4 }, { -26491, 10, -4 }, { -16464, 10, -4 }, { -4826, 10, -4 }, { 4845, 10, -4 }, { -7148, 10, -4 }, { -24807, 10, -4 }, { 2901, 10, -4 }, { -14504, 10, -4 }, { -5395, 10, -4 }, { -21902, 10, -4 }, { -30985, 10, -4 }, { -1453, 10, -3 }, { -38111, 10, -4 }, { 3834, 10, -4 }, { -36073, 10, -4 }, { 4203, 10, -3 }, { 43398, 10, -4 }, { 47604, 10, -4 }, { -37718, 10, -4 }, { -23458, 10, -4 }, { -16948, 10, -4 }, { 45082, 10, -4 }, { 29204, 10, -4 }, { 33026, 10, -4 }, { 48638, 10, -4 }, { 46052, 10, -4 } }, z { { 8417, 10, -4 }, { -14742, 10, -4 }, { 14047, 10, -4 }, { 2211, 10, -4 }, { -19795, 10, -4 }, { -8314, 10, -4 }, { 296, 10, -3 }, { -16149, 10, -4 }, { 1445, 10, -4 }, { -6443, 10, -4 }, { 10655, 10, -4 }, { -17286, 10, -4 }, { -973, 10, -3 }, { 11928, 10, -4 }, { -3626, 10, -4 }, { -8735, 10, -4 }, { 3222, 10, -4 }, { 4935, 10, -4 }, { -179, 10, -3 }, { -2454, 10, -4 }, { 4415, 10, -4 }, { 4927, 10, -4 }, { -748, 10, -4 }, { 11431, 10, -4 }, { -769, 10, -3 }, { 9589, 10, -4 }, { 6229, 10, -4 }, { 12288, 10, -4 }, { -1768, 10, -4 }, { 1057, 10, -3 }, { -2774, 10, -4 }, { -22559, 10, -4 }, { -22365, 10, -4 }, { -4302, 10, -4 }, { 7496, 10, -4 }, { -12449, 10, -4 }, { -1067, 10, -4 }, { 16915, 10, -4 }, { 1737, 10, -3 }, { -24025, 10, -4 }, { -23703, 10, -4 }, { 16013, 10, -4 }, { 20677, 10, -4 }, { 1726, 10, -4 }, { -3757, 10, -4 }, { -5375, 10, -4 }, { 16196, 10, -4 }, { -9605, 10, -4 }, { 18744, 10, -4 }, { 1172, 10, -3 }, { 2029, 10, -4 }, { 6904, 10, -4 }, { 9375, 10, -4 }, { 17676, 10, -4 }, { -8402, 10, -4 }, { -7093, 10, -4 }, { 17366, 10, -4 }, { 16103, 10, -4 }, { 7887, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0313345100000001" }, { 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 { 677272, 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 { 61021, 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 { "10190108 129 18265906937076847016", "10688039 33 18187081749841889733", "1100329 8 18197212542643718497", "11135609 12 18259979370758722160", "12422481 6 18058185950922004561", "12633257 1 18269563736340218209", "12661589 4 15359401868639780891", "13140716 1 17835503192504534432", "13533116 47 18335987579390766835", "13782708 43 17604999298815707515", "13965767 371 17488743513775831124", "14363568 33 18339917234127675564", "14866123 147 17975690585126535699", "15183329 4 13407059419947397807", "15420108 30 17628069311232696086", "15475509 84 18272092695010436625", "22182313 1 17773593807175477542", "23559900 14 16878796044586699119", "3178227 256 18265331905854864072", "3380486 145 18195501887634757645", "469060 322 17387136364405421172", "5104073 3 18123447416697781178", "5283268 108 18410862065787915066", "56638632 10 16769253938731264344" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57808, 10, -2 }, { 1158, 10, -2 }, { 519, 10, -2 }, { 145, 10, -2 }, { 1115, 10, -2 }, { 576, 10, -2 }, { 32, 10, -2 }, { -1253, 10, -2 }, { -664, 10, -2 }, { 12, 10, -1 }, { -107, 10, -2 }, { 59, 10, -2 }, { -13, 10, -2 }, { 103, 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 { 1245644, 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 { 3215, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 19, 22, 26, 8, 23, 25, 21, 14, 20, 24, 12, 5, 9, 10, 15, 4, 17, 3, 7, 11, 2, 6, 16, 13 } } } } }, 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 { "33", "1 -0.28", "10 0.27", "11 0.27", "12 0.65", "13 -0.14", "14 0.27", "16 0.08", "17 0.14", "18 0.28", "2 -0.53", "20 -0.09", "22 -0.04", "23 -0.15", "24 -0.15", "25 0.81", "26 0.18", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.68", "31 0.45", "4 -0.43", "46 0.15", "47 0.15", "48 0.45", "5 -0.57", "52 0.15", "53 0.4", "54 0.15", "6 -0.96", "7 -0.81", "8 0.5", "9 0.5" } }, { 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 { 82, 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 { "12", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 cation", "5 1 15 17 20 22 rings", "6 13 15 16 17 19 21 rings", "6 19 21 23 24 27 28 rings", "6 6 7 8 9 10 11 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 2 } } }