PC-Compounds ::= { { id { id cid 64435575 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 11, 13, 17, 20, 18, 21, 9, 10, 29, 11, 12, 7, 8, 9, 22, 8, 23, 24, 25, 26, 27, 28, 11, 30, 31, 13, 14, 32, 15, 16, 17, 33, 19, 34, 18, 19, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, 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, 41 }, conformers { { x { { -15711, 10, -4 }, { 50817, 10, -4 }, { 5188, 10, -3 }, { -3981, 10, -3 }, { -8556, 10, -4 }, { -60813, 10, -4 }, { -75748, 10, -4 }, { -67372, 10, -4 }, { -53006, 10, -4 }, { -32324, 10, -4 }, { -18739, 10, -4 }, { 2517, 10, -4 }, { 589, 10, -4 }, { 15216, 10, -4 }, { 27019, 10, -4 }, { 15752, 10, -4 }, { 39357, 10, -4 }, { 39892, 10, -4 }, { 2809, 10, -3 }, { 49399, 10, -4 }, { 51549, 10, -4 }, { -56625, 10, -4 }, { -80538, 10, -4 }, { -81585, 10, -4 }, { -67578, 10, -4 }, { -66545, 10, -4 }, { -52118, 10, -4 }, { -58444, 10, -4 }, { -40773, 10, -4 }, { -31268, 10, -4 }, { -38011, 10, -4 }, { 7492, 10, -4 }, { 26253, 10, -4 }, { 6683, 10, -4 }, { 27741, 10, -4 }, { 59496, 10, -4 }, { 44665, 10, -4 }, { 44294, 10, -4 }, { 47011, 10, -4 }, { 46772, 10, -4 }, { 61937, 10, -4 } }, y { { 2587, 10, -3 }, { 10277, 10, -4 }, { -17488, 10, -4 }, { -949, 10, -4 }, { 3178, 10, -4 }, { -13002, 10, -4 }, { -11718, 10, -4 }, { -8545, 10, -4 }, { -3116, 10, -4 }, { 8838, 10, -4 }, { 11362, 10, -4 }, { 8693, 10, -4 }, { 20951, 10, -4 }, { 1995, 10, -4 }, { 9424, 10, -4 }, { -11941, 10, -4 }, { 2916, 10, -4 }, { -11019, 10, -4 }, { -18447, 10, -4 }, { 24468, 10, -4 }, { -31746, 10, -4 }, { -22989, 10, -4 }, { -3466, 10, -4 }, { -20842, 10, -4 }, { -15535, 10, -4 }, { 1844, 10, -4 }, { -7028, 10, -4 }, { 6397, 10, -4 }, { 261, 10, -3 }, { 5041, 10, -4 }, { 18199, 10, -4 }, { 27193, 10, -4 }, { 20236, 10, -4 }, { -17939, 10, -4 }, { -29285, 10, -4 }, { 28697, 10, -4 }, { 28213, 10, -4 }, { 27876, 10, -4 }, { -35507, 10, -4 }, { -3584, 10, -3 }, { -35211, 10, -4 } }, z { { -4127, 10, -4 }, { -847, 10, -4 }, { -347, 10, -4 }, { 1799, 10, -4 }, { 5979, 10, -4 }, { -575, 10, -4 }, { -1275, 10, -4 }, { -13314, 10, -4 }, { 7464, 10, -4 }, { 9792, 10, -4 }, { 4523, 10, -4 }, { -167, 10, -4 }, { -6185, 10, -4 }, { -209, 10, -4 }, { -507, 10, -4 }, { 4, 10, -3 }, { -555, 10, -4 }, { -307, 10, -4 }, { -11, 10, -4 }, { -1088, 10, -4 }, { -81, 10, -4 }, { -24, 10, -3 }, { 3848, 10, -4 }, { -1462, 10, -4 }, { -21586, 10, -4 }, { -16262, 10, -4 }, { 1767, 10, -3 }, { 8093, 10, -4 }, { -7716, 10, -4 }, { 20038, 10, -4 }, { 10512, 10, -4 }, { -11689, 10, -4 }, { -442, 10, -4 }, { 223, 10, -4 }, { 181, 10, -4 }, { -1371, 10, -4 }, { 8053, 10, -4 }, { -10161, 10, -4 }, { 9151, 10, -4 }, { -9048, 10, -4 }, { -154, 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 "03D7357700000002" }, { 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 { 643358, 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 { 35526, 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 { "10447042 23 18409726274951230551", "10595046 47 18342462538514962369", "10912923 1 18060431196056543801", "11475781 23 16878206598742126301", "11578080 2 13335601140706356454", "12236239 1 18201723955438384633", "12403259 226 18190178976162854532", "12516196 113 18342457071512029369", "12596602 18 17418381289748757259", "12623949 98 18130236951805643526", "12916754 54 18338520720810199672", "13533116 47 18342175578801210962", "13685833 64 18335143120543631283", "13862211 1 18410857642404480691", "14508225 48 17894915109732401981", "15183329 4 14706925129918978423", "15196674 1 18409452444657824905", "15483637 11 17975980083377319339", "15728490 51 17987233507191982175", "15880784 105 18343027648831223833", "17134984 74 17822286925147266067", "17492 89 18195809570581301702", "17857418 61 18272653467905386035", "18222031 100 18333731316631060385", "200 152 18413389839411247465", "20028762 73 18271242725072219014", "21033650 10 16515963636917836461", "21065198 48 18273221876229763833", "21267235 1 18341619179111058094", "21637258 2 18060131034193897483", "22079108 93 17560795576254818608", "22224240 67 18341046441096143416", "23081809 10 18272940418743996281", "23522609 53 18053699968723844752", "23559900 14 18191300477764710184", "2871803 45 18113899342661086083", "3004659 81 18113335302076232163", "3009799 131 17603580863868646141", "3014063 24 18272366465137402383", "314194 84 18341336673426313227", "351380 3 18202279221896013863", "4325135 7 18342458174833178412", "46194498 28 17458904954927234117", "465052 167 18272654562721315119", "5104073 3 18270961224662594288", "5283173 99 17822563911788148149", "559249 180 18343302532098582579", "5718773 13 18263922142589913354", "59682541 35 18270673281570422944", "7495541 125 17703784808293598248", "96874 4 17917135218086805383" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41432, 10, -2 }, { 1735, 10, -2 }, { 285, 10, -2 }, { 82, 10, -2 }, { 2397, 10, -2 }, { 22, 10, -2 }, { -5, 10, -2 }, { 1067, 10, -2 }, { -195, 10, -2 }, { -385, 10, -2 }, { -32, 10, -2 }, { 96, 10, -2 }, { -5, 10, -2 }, { -51, 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 { 860464, 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 { 24, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 58, 41, 40, 50, 56, 65, 78, 54, 22, 10, 72, 47, 76, 15, 79, 13, 49, 17, 70, 59, 71, 66, 38, 45, 9, 75, 27, 52, 30, 24, 60, 25, 48, 31, 62, 64, 46, 77, 37, 8, 51, 16, 12, 21, 61, 57, 20, 4, 28, 43, 74, 29, 44, 26, 14, 7, 55, 39, 53, 34, 33, 73, 36, 67, 23, 35, 19, 42, 1, 80, 11, 68, 6, 5, 69, 32, 63, 18, 3 } } } } }, 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 { "31", "1 -0.08", "10 0.45", "11 0.2", "12 0.17", "13 -0.11", "14 0.05", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "22 0.1", "23 0.1", "24 0.1", "25 0.1", "26 0.1", "29 0.36", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.9", "5 -0.57", "6 -0.19", "7 -0.2", "8 -0.2", "9 0.37" } }, { 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 { 76, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 11 12 13 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 21, 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 } } }