PC-Compounds ::= { { id { id cid 70702445 }, 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 }, element { o, o, o, o, n, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 14, 15, 16, 22, 14, 21, 6, 8, 10, 7, 23, 24, 11, 25, 26, 9, 27, 12, 14, 13, 28, 29, 30, 31, 13, 32, 33, 16, 17, 18, 20, 34, 19, 35, 20, 21, 36, 37, 38, 39, 40 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 2193, 10, -4 }, { 16276, 10, -4 }, { 3547, 10, -4 }, { 65023, 10, -4 }, { -38154, 10, -4 }, { -45131, 10, -4 }, { -45099, 10, -4 }, { -24754, 10, -4 }, { -17863, 10, -4 }, { -45385, 10, -4 }, { -52744, 10, -4 }, { -25118, 10, -4 }, { -39031, 10, -4 }, { -3012, 10, -4 }, { 15804, 10, -4 }, { 22871, 10, -4 }, { 22673, 10, -4 }, { 36807, 10, -4 }, { 43676, 10, -4 }, { 36609, 10, -4 }, { 58206, 10, -4 }, { 12606, 10, -4 }, { -4016, 10, -3 }, { -55387, 10, -4 }, { -34813, 10, -4 }, { -49613, 10, -4 }, { -19987, 10, -4 }, { -56181, 10, -4 }, { -52608, 10, -4 }, { -48255, 10, -4 }, { -63189, 10, -4 }, { -20108, 10, -4 }, { -44801, 10, -4 }, { 17231, 10, -4 }, { 42174, 10, -4 }, { 41818, 10, -4 }, { 63071, 10, -4 }, { 744, 10, -3 }, { 5818, 10, -4 }, { 21504, 10, -4 } }, y { { -984, 10, -4 }, { 10701, 10, -4 }, { -2162, 10, -3 }, { 6002, 10, -4 }, { -1551, 10, -4 }, { 9849, 10, -4 }, { 21938, 10, -4 }, { -1599, 10, -4 }, { -12301, 10, -4 }, { -11592, 10, -4 }, { 33631, 10, -4 }, { -22868, 10, -4 }, { -22552, 10, -4 }, { -12456, 10, -4 }, { -471, 10, -4 }, { 5394, 10, -4 }, { -5866, 10, -4 }, { 5862, 10, -4 }, { 468, 10, -4 }, { -5396, 10, -4 }, { 954, 10, -4 }, { 24458, 10, -4 }, { 12207, 10, -4 }, { 6855, 10, -4 }, { 25058, 10, -4 }, { 19176, 10, -4 }, { 7044, 10, -4 }, { -10769, 10, -4 }, { 42165, 10, -4 }, { 36797, 10, -4 }, { 30942, 10, -4 }, { -31435, 10, -4 }, { -30718, 10, -4 }, { -10443, 10, -4 }, { 10458, 10, -4 }, { -9641, 10, -4 }, { -348, 10, -3 }, { 27195, 10, -4 }, { 26123, 10, -4 }, { 30749, 10, -4 } }, z { { -4133, 10, -4 }, { 16795, 10, -4 }, { 6616, 10, -4 }, { 344, 10, -3 }, { -3799, 10, -4 }, { -968, 10, -3 }, { -316, 10, -4 }, { -374, 10, -3 }, { 1783, 10, -4 }, { 1347, 10, -4 }, { -6316, 10, -4 }, { 7202, 10, -4 }, { 7004, 10, -4 }, { 1891, 10, -4 }, { -4378, 10, -4 }, { 6121, 10, -4 }, { -15253, 10, -4 }, { 5745, 10, -4 }, { -5131, 10, -4 }, { -1563, 10, -3 }, { -5523, 10, -4 }, { 15955, 10, -4 }, { -19173, 10, -4 }, { -1214, 10, -3 }, { 1819, 10, -4 }, { 9285, 10, -4 }, { -819, 10, -3 }, { 962, 10, -4 }, { 536, 10, -4 }, { -15785, 10, -4 }, { -8187, 10, -4 }, { 11625, 10, -4 }, { 11208, 10, -4 }, { -23471, 10, -4 }, { 1401, 10, -3 }, { -24174, 10, -4 }, { -14378, 10, -4 }, { 25195, 10, -4 }, { 753, 10, -3 }, { 1492, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436D56D00000001" }, { 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 { 741509, 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 { 30447, 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 { "10646746 165 18408882957943286671", "11545043 162 18335984271753966579", "11796584 16 18335704919267053634", "12107183 9 17825656760260032602", "12236239 1 16732699489106761134", "12390115 104 18338245847836324905", "12403259 415 18271523190730647281", "12596602 18 16226337035548657819", "12616971 3 16153716422568885102", "13073987 5 18260548917876829930", "13134695 92 16845577551726666536", "13402501 40 18272929414610931373", "13583140 156 18202002174324087199", "14251757 17 18272933825642000001", "14251764 75 17692536611775972065", "14466204 15 18407757027977025888", "14573314 32 18411985758403548614", "14931854 50 17985819342620151517", "15238133 3 18265600009870024936", "15806764 133 18200889451692867241", "17349148 13 14620799309677154319", "17357779 13 17632301159415254296", "17844677 252 18262244433531287068", "18186145 218 18131073761811474107", "18608769 82 18409173229883301891", "18769570 83 18186519891322462004", "200 152 15985110712316805786", "20645477 70 17346610642323362078", "21033648 144 17273406390822475496", "21033648 29 18130495413988606256", "21279426 13 18269278971666342086", "22122407 14 15213018246162197063", "221357 26 18130784577626747817", "22289505 5 17988921137545570316", "23402539 116 18334010622939339742", "23536379 177 17894910754904023330", "23559900 14 18337387252811914897", "23569914 152 16622098222736100012", "46194498 28 17845653775966264437", "508706 21 18410283723405376085", "5104073 3 17895196550164446171", "5283173 99 18411138043592096064", "7226269 152 18341333314398254736", "7471813 234 14692572126182789090", "7495541 125 18126857220533876882", "7808743 9 18187364286235178957" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42429, 10, -2 }, { 1309, 10, -2 }, { 271, 10, -2 }, { 127, 10, -2 }, { 496, 10, -2 }, { 124, 10, -2 }, { 4, 10, -2 }, { 516, 10, -2 }, { -242, 10, -2 }, { -529, 10, -2 }, { 64, 10, -2 }, { 8, 10, -1 }, { 3, 10, -1 }, { 198, 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 { 897974, 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 { 2372, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 184, 173, 244, 123, 227, 69, 183, 214, 91, 84, 46, 174, 37, 197, 54, 230, 128, 101, 154, 134, 232, 203, 206, 42, 221, 142, 220, 105, 207, 200, 47, 236, 171, 10, 165, 245, 59, 205, 234, 204, 208, 187, 126, 237, 195, 33, 108, 246, 19, 104, 36, 185, 51, 109, 196, 181, 50, 93, 88, 38, 190, 133, 149, 8, 210, 169, 95, 85, 201, 217, 129, 110, 24, 150, 116, 75, 121, 147, 76, 78, 122, 241, 87, 172, 21, 199, 31, 145, 15, 57, 89, 2, 144, 226, 158, 215, 194, 26, 188, 178, 198, 224, 156, 64, 222, 192, 209, 48, 161, 155, 112, 127, 99, 6, 212, 223, 98, 28, 216, 242, 22, 243, 17, 157, 131, 191, 225, 86, 167, 83, 162, 136, 23, 239, 179, 13, 94, 114, 3, 202, 113, 233, 148, 72, 146, 4, 77, 141, 66, 68, 135, 117, 235, 137, 229, 151, 168, 140, 120, 180, 7, 152, 125, 228, 53, 160, 27, 25, 92, 170, 5, 166, 153, 73, 60, 163, 39, 43, 231, 80, 189, 177, 61, 211, 71, 186, 81, 143, 100, 193, 119, 213, 90, 118, 67, 29, 20, 111, 164, 16, 238, 106, 124, 12, 63, 218, 58, 132, 138, 32, 219, 97, 175, 55, 130, 18, 240, 74, 102, 159, 103, 79, 56, 9, 115, 52, 45, 70, 62, 35, 182, 11, 82, 107, 176, 96, 44, 139, 30, 65, 49, 14, 40, 34, 41 } } } } }, 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 { "28", "1 -0.23", "10 0.21", "12 -0.15", "13 -0.15", "14 0.63", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.36", "20 -0.15", "21 0.42", "22 0.28", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.06", "4 -0.57", "5 -0.21", "6 0.49", "8 0.21", "9 0.09" } }, { 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 { 7, 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 { "6", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 15 16 17 18 19 20 rings", "6 5 8 9 10 12 13 rings" } } }, count { heavy-atom 22, 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 } } }