PC-Compounds ::= { { id { id cid 60578216 }, 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 }, element { 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 13, 14, 22, 19, 26, 10, 19, 42, 21, 26, 52, 8, 9, 10, 11, 12, 31, 32, 13, 33, 34, 35, 36, 14, 15, 37, 38, 39, 40, 17, 16, 41, 18, 20, 18, 43, 44, 21, 45, 46, 47, 23, 48, 49, 50, 24, 51, 25, 27, 26, 28, 29, 53, 30, 54, 30, 55, 56 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -49329, 10, -4 }, { -29485, 10, -4 }, { 379, 10, -3 }, { 30923, 10, -4 }, { -305, 10, -3 }, { 19139, 10, -4 }, { -27076, 10, -4 }, { -25293, 10, -4 }, { -41225, 10, -4 }, { -16453, 10, -4 }, { -25196, 10, -4 }, { -36902, 10, -4 }, { -52004, 10, -4 }, { -26512, 10, -4 }, { -2214, 10, -3 }, { -20401, 10, -4 }, { -24774, 10, -4 }, { -21719, 10, -4 }, { 593, 10, -3 }, { -1715, 10, -3 }, { 18836, 10, -4 }, { -30644, 10, -4 }, { 29866, 10, -4 }, { 42744, 10, -4 }, { 43306, 10, -4 }, { 3074, 10, -3 }, { 54558, 10, -4 }, { 55527, 10, -4 }, { 66757, 10, -4 }, { 67236, 10, -4 }, { -25021, 10, -4 }, { -15806, 10, -4 }, { -4398, 10, -3 }, { -41266, 10, -4 }, { -17025, 10, -4 }, { -17764, 10, -4 }, { -35594, 10, -4 }, { -37747, 10, -4 }, { -52885, 10, -4 }, { -6172, 10, -3 }, { -20403, 10, -4 }, { 93, 10, -4 }, { -25633, 10, -4 }, { -20373, 10, -4 }, { -6544, 10, -4 }, { -23152, 10, -4 }, { -19277, 10, -4 }, { -33039, 10, -4 }, { -38923, 10, -4 }, { -21156, 10, -4 }, { 29711, 10, -4 }, { 10362, 10, -4 }, { 5441, 10, -3 }, { 56125, 10, -4 }, { 75907, 10, -4 }, { 76758, 10, -4 } }, y { { 22787, 10, -4 }, { -23806, 10, -4 }, { -22151, 10, -4 }, { 26504, 10, -4 }, { -544, 10, -4 }, { 85, 10, -2 }, { 3638, 10, -4 }, { 18932, 10, -4 }, { 168, 10, -4 }, { -3701, 10, -4 }, { -1013, 10, -4 }, { 27094, 10, -4 }, { 906, 10, -3 }, { -14473, 10, -4 }, { 8408, 10, -4 }, { 437, 10, -3 }, { -18512, 10, -4 }, { -909, 10, -3 }, { -10049, 10, -4 }, { 14441, 10, -4 }, { -4355, 10, -4 }, { -37331, 10, -4 }, { -11825, 10, -4 }, { -6029, 10, -4 }, { 712, 10, -3 }, { 15, 10, -1 }, { -13434, 10, -4 }, { 12779, 10, -4 }, { -7773, 10, -4 }, { 5288, 10, -4 }, { 20813, 10, -4 }, { 22736, 10, -4 }, { -10303, 10, -4 }, { 1857, 10, -4 }, { -314, 10, -4 }, { -14535, 10, -4 }, { 37589, 10, -4 }, { 26948, 10, -4 }, { 7581, 10, -4 }, { 6652, 10, -4 }, { 18875, 10, -4 }, { 9017, 10, -4 }, { -28776, 10, -4 }, { -12367, 10, -4 }, { 171, 10, -2 }, { 23506, 10, -4 }, { 10619, 10, -4 }, { -43365, 10, -4 }, { -386, 10, -2 }, { -4112, 10, -3 }, { -21978, 10, -4 }, { 13515, 10, -4 }, { -2363, 10, -3 }, { 2293, 10, -3 }, { -13561, 10, -4 }, { 9637, 10, -4 } }, z { { -13165, 10, -4 }, { -2508, 10, -4 }, { -9665, 10, -4 }, { 6295, 10, -4 }, { -15147, 10, -4 }, { -1942, 10, -4 }, { -11056, 10, -4 }, { -13337, 10, -4 }, { -16525, 10, -4 }, { -19551, 10, -4 }, { 3545, 10, -4 }, { -7657, 10, -4 }, { -10386, 10, -4 }, { 6962, 10, -4 }, { 13367, 10, -4 }, { 26604, 10, -4 }, { 20199, 10, -4 }, { 3002, 10, -3 }, { -10578, 10, -4 }, { 37112, 10, -4 }, { -6719, 10, -4 }, { 1868, 10, -4 }, { -7965, 10, -4 }, { -4072, 10, -4 }, { 847, 10, -4 }, { 2034, 10, -4 }, { -5185, 10, -4 }, { 46, 10, -2 }, { -1435, 10, -4 }, { 344, 10, -3 }, { -24166, 10, -4 }, { -9389, 10, -4 }, { -15071, 10, -4 }, { -27386, 10, -4 }, { -29977, 10, -4 }, { -19988, 10, -4 }, { -1051, 10, -3 }, { 3226, 10, -4 }, { 436, 10, -4 }, { -14819, 10, -4 }, { 11243, 10, -4 }, { -16456, 10, -4 }, { 23592, 10, -4 }, { 40296, 10, -4 }, { 36613, 10, -4 }, { 35781, 10, -4 }, { 47153, 10, -4 }, { -695, 10, -3 }, { 8925, 10, -4 }, { 5819, 10, -4 }, { -11777, 10, -4 }, { -985, 10, -4 }, { -896, 10, -3 }, { 8419, 10, -4 }, { -2317, 10, -4 }, { 6342, 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 "039C59A800000001" }, { 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 { 1029675, 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 { 50779, 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 { "10673678 19 15189414819521635577", "10871710 139 16271934766289639673", "11370993 144 17967814895285305566", "11552529 35 17241053218299184562", "12166972 35 17703777163299757752", "12655364 131 17913200963297743594", "13402501 40 18338509755706186236", "13583140 156 18412263952167734742", "13726171 33 15649913554887469206", "13911987 19 17060048272618715885", "14068700 675 16299808644258029531", "14294032 229 15410068257510258947", "15064986 96 13479688656450959073", "15219462 58 17342980038181164591", "15361156 5 17385733487038520238", "15537594 2 13045944599400394696", "17349148 13 17203330026965245828", "17844677 252 18261396693624868252", "20554085 129 17169261556152782557", "20775530 9 13192623993998887449", "21033648 29 18339348752145490448", "22907989 373 14044902487186395889", "23419403 2 17629191895936768243", "23559900 14 18335973250936573748", "3383291 50 17530973496900200379", "392239 28 17629221551884607507", "4015057 19 18335129947056664629", "4073 2 18040715883862108618", "460360 51 18342190946779908182", "469060 322 17403167591825581568", "5364581 5 17241615099260099452", "59755656 520 18040988510668197735", "602551 16 16805324431471552210", "9981440 41 18187366476547037491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58395, 10, -2 }, { 1338, 10, -2 }, { 279, 10, -2 }, { 252, 10, -2 }, { 223, 10, -1 }, { 9, 10, -1 }, { -277, 10, -2 }, { -25, 10, -1 }, { 187, 10, -2 }, { -294, 10, -2 }, { 6, 10, -2 }, { -358, 10, -2 }, { -34, 10, -2 }, { 194, 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 { 1271077, 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 { 3156, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 66, 13, 94, 17, 68, 60, 47, 98, 57, 59, 67, 114, 25, 11, 107, 110, 61, 48, 41, 26, 97, 76, 104, 20, 100, 31, 50, 52, 113, 111, 6, 53, 89, 109, 81, 99, 12, 54, 71, 39, 22, 19, 102, 30, 24, 35, 91, 69, 90, 29, 45, 63, 36, 56, 43, 8, 65, 7, 85, 87, 44, 51, 95, 55, 34, 112, 108, 42, 49, 33, 64, 23, 14, 106, 80, 77, 92, 115, 82, 9, 74, 21, 93, 78, 75, 83, 86, 28, 16, 38, 46, 37, 4, 73, 79, 62, 70, 32, 105, 40, 88, 15, 96, 84, 72, 27, 18, 5, 58, 101, 103, 3, 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 -0.56", "10 0.3", "11 -0.14", "12 0.28", "13 0.28", "14 0.08", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.62", "2 -0.36", "20 0.14", "21 0.12", "22 0.28", "23 -0.18", "24 0.03", "25 0.09", "26 0.54", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "5 -0.73", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.54", "7 0.14" } }, { 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 { 72, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 1 7 8 9 12 13 rings", "6 11 14 15 16 17 18 rings", "6 24 25 27 28 29 30 rings", "6 6 21 23 24 25 26 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 4 } } }