PC-Compounds ::= { { id { id cid 56148231 }, 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 }, element { s, s, 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, 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 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 6, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 15, 4, 5, 19, 29, 20, 9, 9, 16, 20, 28, 18, 11, 13, 14, 30, 12, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 18, 22, 24, 25, 20, 21, 23, 21, 26, 27, 41, 23, 42, 43, 26, 44, 27, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { -51169, 10, -4 }, { 7537, 10, -3 }, { 14791, 10, -4 }, { 79465, 10, -4 }, { 80752, 10, -4 }, { -34601, 10, -4 }, { -34067, 10, -4 }, { 15635, 10, -4 }, { -31768, 10, -4 }, { -74506, 10, -4 }, { -70377, 10, -4 }, { -55232, 10, -4 }, { -89679, 10, -4 }, { -68926, 10, -4 }, { -33285, 10, -4 }, { 30113, 10, -4 }, { -5432, 10, -4 }, { -25712, 10, -4 }, { 57949, 10, -4 }, { 9086, 10, -4 }, { -11786, 10, -4 }, { -26932, 10, -4 }, { -13006, 10, -4 }, { 37802, 10, -4 }, { 36342, 10, -4 }, { 5172, 10, -3 }, { 50261, 10, -4 }, { 785, 10, -3 }, { 7934, 10, -3 }, { -70217, 10, -4 }, { -74786, 10, -4 }, { -74719, 10, -4 }, { -50767, 10, -4 }, { -50802, 10, -4 }, { -93807, 10, -4 }, { -92324, 10, -4 }, { -94538, 10, -4 }, { -72803, 10, -4 }, { -58025, 10, -4 }, { -71716, 10, -4 }, { -5829, 10, -4 }, { -3256, 10, -3 }, { -8155, 10, -4 }, { 33568, 10, -4 }, { 30613, 10, -4 }, { 57516, 10, -4 }, { 54906, 10, -4 }, { 5594, 10, -4 }, { 13597, 10, -4 }, { -1511, 10, -4 }, { 902, 10, -2 }, { 75701, 10, -4 }, { 74689, 10, -4 } }, y { { 8763, 10, -4 }, { -6102, 10, -4 }, { 12659, 10, -4 }, { -16102, 10, -4 }, { 7404, 10, -4 }, { 24895, 10, -4 }, { 38652, 10, -4 }, { -217, 10, -3 }, { 27478, 10, -4 }, { -23481, 10, -4 }, { -9633, 10, -4 }, { -7754, 10, -4 }, { -24998, 10, -4 }, { -34452, 10, -4 }, { 833, 10, -3 }, { -3127, 10, -4 }, { 68, 10, -2 }, { 17341, 10, -4 }, { -4957, 10, -4 }, { 6002, 10, -4 }, { 16576, 10, -4 }, { -1446, 10, -4 }, { -221, 10, -3 }, { 7648, 10, -4 }, { -14818, 10, -4 }, { 6734, 10, -4 }, { -15733, 10, -4 }, { -9669, 10, -4 }, { -12631, 10, -4 }, { -24797, 10, -4 }, { -8175, 10, -4 }, { -1957, 10, -4 }, { -15147, 10, -4 }, { -8946, 10, -4 }, { -17324, 10, -4 }, { -34783, 10, -4 }, { -24004, 10, -4 }, { -44262, 10, -4 }, { -35105, 10, -4 }, { -32798, 10, -4 }, { 23581, 10, -4 }, { -8514, 10, -4 }, { -985, 10, -3 }, { 17232, 10, -4 }, { -2343, 10, -3 }, { 1528, 10, -3 }, { -24964, 10, -4 }, { -19558, 10, -4 }, { -10673, 10, -4 }, { -4672, 10, -4 }, { -13556, 10, -4 }, { -573, 10, -3 }, { -22446, 10, -4 } }, z { { 6989, 10, -4 }, { -2176, 10, -4 }, { 1606, 10, -3 }, { -11944, 10, -4 }, { -2971, 10, -4 }, { -20606, 10, -4 }, { -3506, 10, -4 }, { -2308, 10, -4 }, { -8681, 10, -4 }, { -5457, 10, -4 }, { -88, 10, -4 }, { 596, 10, -4 }, { -6651, 10, -4 }, { 3643, 10, -4 }, { 6769, 10, -4 }, { -227, 10, -3 }, { 7115, 10, -4 }, { -715, 10, -4 }, { -2214, 10, -4 }, { 7298, 10, -4 }, { -542, 10, -4 }, { 14428, 10, -4 }, { 14601, 10, -4 }, { 2129, 10, -4 }, { -6638, 10, -4 }, { 2156, 10, -4 }, { -6611, 10, -4 }, { -12293, 10, -4 }, { 13886, 10, -4 }, { -15472, 10, -4 }, { 9864, 10, -4 }, { -663, 10, -3 }, { 7276, 10, -4 }, { -9348, 10, -4 }, { -13281, 10, -4 }, { -10795, 10, -4 }, { 3114, 10, -4 }, { 67, 10, -3 }, { 3012, 10, -4 }, { 14105, 10, -4 }, { -6365, 10, -4 }, { 20472, 10, -4 }, { 20623, 10, -4 }, { 4913, 10, -4 }, { -9958, 10, -4 }, { 5533, 10, -4 }, { -9962, 10, -4 }, { -819, 10, -3 }, { -21553, 10, -4 }, { -14833, 10, -4 }, { 14578, 10, -4 }, { 21521, 10, -4 }, { 14983, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0358C10700000001" }, { 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 { 939575, 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 { 50867, 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 { "10 15 18412260637354750768", "106641 1 17275384326721397930", "11315181 36 16443362965587087112", "11497681 19 18341894134205730301", "12236239 1 15769492032813964152", "12539745 222 17632302272766183185", "12616971 3 15626214715374294304", "13540713 5 17242714404734362673", "1361 4 18340207397233012479", "13631057 29 18409448077266558417", "13668630 136 17988931037576835518", "13673619 4 18130788988552886417", "13782708 43 18413109433279967971", "14068700 675 18259704519349498293", "14294032 229 17460025190158049757", "14556957 393 16805614642438033253", "15183329 4 14779556652189439474", "15198563 99 17894621544902678189", "15461852 350 18334581226550758854", "17686467 74 18335140950577890113", "18335252 98 17846784005648781238", "18603816 31 17417522632210266287", "18608769 82 18343299288391277207", "18643901 69 18411422817578073415", "19489759 90 17822017471303591568", "20105231 36 15482681182134731236", "20771845 65 18128540552353046753", "21049683 271 18131071571642384960", "21130935 74 17916310446531276298", "21267235 1 17775290465069773170", "23559900 14 17676779776519377120", "23569917 315 18058740100899939038", "23576562 1 14852463184678296255", "2747138 104 17275387595106965010", "2838139 119 12468632864063352239", "3178227 256 16271928229244101666", "3633792 109 15502365703945932346", "4339292 15 18411129247314262543", "4938544 92 9799402352390184389", "59682541 35 17418091044385998466", "5969126 39 18335138692179329821", "6086070 43 17313650578136815076", "999808 66 17918275355308547695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5652, 10, -1 }, { 2596, 10, -2 }, { 302, 10, -2 }, { 127, 10, -2 }, { 668, 10, -2 }, { 68, 10, -2 }, { 3, 10, -2 }, { -2174, 10, -2 }, { -272, 10, -2 }, { -697, 10, -2 }, { -89, 10, -2 }, { 1, 10, -2 }, { 21, 10, -2 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1152005, 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 { 3299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 52, 39, 53, 69, 70, 47, 12, 54, 55, 60, 4, 19, 45, 57, 66, 13, 30, 8, 31, 74, 62, 59, 40, 64, 50, 6, 29, 44, 68, 48, 49, 46, 21, 42, 22, 63, 76, 24, 61, 36, 32, 5, 25, 71, 72, 73, 9, 75, 65, 18, 38, 51, 28, 10, 41, 33, 43, 35, 56, 15, 37, 11, 23, 17, 27, 58, 16, 14, 26, 34, 2, 67, 3, 20 } } } } }, 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 { "32", "1 -0.33", "12 0.23", "15 0.1", "16 0.12", "17 0.09", "18 0.13", "19 -0.01", "2 1.2", "20 0.54", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.3", "29 0.11", "3 -0.57", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "6 -0.52", "7 -0.52", "8 -0.48", "9 0.91" } }, { 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 { 9, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "3 10 13 14 hydrophobe", "4 1 10 11 12 hydrophobe", "6 15 17 18 21 22 23 rings", "6 16 19 24 25 26 27 rings" } } }, count { heavy-atom 29, 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 1 } } }