PC-Compounds ::= { { id { id cid 68060051 }, 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 }, element { s, f, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 4, 5, 9, 22, 18, 15, 19, 17, 19, 11, 17, 30, 12, 14, 19, 20, 21, 27, 12, 16, 28, 15, 17, 23, 18, 29, 24, 18, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 25, 41, 26, 42, 26, 43, 44 }, order { double, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 47627, 10, -4 }, { 32216, 10, -4 }, { -23222, 10, -4 }, { 60582, 10, -4 }, { 43079, 10, -4 }, { -12177, 10, -4 }, { -34779, 10, -4 }, { -1177, 10, -4 }, { 35331, 10, -4 }, { -18628, 10, -4 }, { 12269, 10, -4 }, { 22091, 10, -4 }, { -25042, 10, -4 }, { 38751, 10, -4 }, { -30146, 10, -4 }, { 1569, 10, -3 }, { -12348, 10, -4 }, { 28931, 10, -4 }, { -26691, 10, -4 }, { -5422, 10, -4 }, { -26576, 10, -4 }, { 47813, 10, -4 }, { -32122, 10, -4 }, { -42329, 10, -4 }, { -44308, 10, -4 }, { -49411, 10, -4 }, { -16654, 10, -4 }, { 19317, 10, -4 }, { 48986, 10, -4 }, { -2768, 10, -4 }, { 867, 10, -3 }, { 494, 10, -4 }, { 541, 10, -4 }, { -706, 10, -3 }, { -3618, 10, -3 }, { -21052, 10, -4 }, { -28697, 10, -4 }, { 55332, 10, -4 }, { 37963, 10, -4 }, { 50417, 10, -4 }, { -28253, 10, -4 }, { -4636, 10, -3 }, { -49821, 10, -4 }, { -58898, 10, -4 } }, y { { 694, 10, -4 }, { -7078, 10, -4 }, { 9629, 10, -4 }, { -3327, 10, -4 }, { -4623, 10, -4 }, { -13272, 10, -4 }, { 16595, 10, -4 }, { -9201, 10, -4 }, { -2709, 10, -4 }, { 31316, 10, -4 }, { -7295, 10, -4 }, { -4581, 10, -4 }, { -13155, 10, -4 }, { -3552, 10, -4 }, { -2473, 10, -4 }, { -8138, 10, -4 }, { -11988, 10, -4 }, { -6267, 10, -4 }, { 18565, 10, -4 }, { 30158, 10, -4 }, { 43454, 10, -4 }, { 18437, 10, -4 }, { -25151, 10, -4 }, { -3788, 10, -4 }, { -26466, 10, -4 }, { -15784, 10, -4 }, { 32647, 10, -4 }, { -3866, 10, -4 }, { -2069, 10, -4 }, { -8402, 10, -4 }, { -10193, 10, -4 }, { 2178, 10, -3 }, { 39271, 10, -4 }, { 28416, 10, -4 }, { 44086, 10, -4 }, { 52713, 10, -4 }, { 42917, 10, -4 }, { 21247, 10, -4 }, { 21877, 10, -4 }, { 22642, 10, -4 }, { -33561, 10, -4 }, { 4494, 10, -4 }, { -35807, 10, -4 }, { -16808, 10, -4 } }, z { { -14864, 10, -4 }, { 33041, 10, -4 }, { -8668, 10, -4 }, { -9559, 10, -4 }, { -27632, 10, -4 }, { 18908, 10, -4 }, { 10426, 10, -4 }, { -1415, 10, -4 }, { -2942, 10, -4 }, { -377, 10, -4 }, { 2615, 10, -4 }, { -6912, 10, -4 }, { -473, 10, -4 }, { 10554, 10, -4 }, { -7849, 10, -4 }, { 16111, 10, -4 }, { 6569, 10, -4 }, { 20081, 10, -4 }, { 1448, 10, -4 }, { 7142, 10, -4 }, { 4362, 10, -4 }, { -16083, 10, -4 }, { 242, 10, -4 }, { -14511, 10, -4 }, { -6419, 10, -4 }, { -13796, 10, -4 }, { -11086, 10, -4 }, { -174, 10, -2 }, { 13876, 10, -4 }, { -11439, 10, -4 }, { 24063, 10, -4 }, { 3322, 10, -4 }, { 6021, 10, -4 }, { 17834, 10, -4 }, { -87, 10, -3 }, { 2453, 10, -4 }, { 15098, 10, -4 }, { -23489, 10, -4 }, { -19293, 10, -4 }, { -6351, 10, -4 }, { 5942, 10, -4 }, { -20276, 10, -4 }, { -5865, 10, -4 }, { -18984, 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 "040E839300000002" }, { 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 { 670494, 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 { 40615, 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 { "10369192 42 16412357983419655672", "10498660 4 18411412886822478725", "10670039 82 18410294692619500892", "10937287 8 17764307241588877317", "10940486 97 17832696881995405722", "11049842 53 18051688846092602674", "12166972 35 17315044754421791906", "12553582 1 18411416237498232875", "12788726 201 18335415768808777699", "13009979 54 17970045782644894498", "13782708 43 17346597491070360662", "13994607 96 17968673635415249505", "14739800 52 18190161555849478992", "14790565 3 17981599374190812737", "14910302 57 17632850945141043055", "15183329 4 17821732694431038286", "15419009 47 17834972871428341046", "15475509 8 18202845449167672279", "15842332 3 17969213443683960026", "15961568 22 18125143073480250960", "17818456 19 17976800022376344858", "1813 80 18058436776943642055", "20642791 239 17822569516820338821", "20693207 138 16988561350764159246", "21033648 29 17203033145376725738", "21033650 10 18339653239466997250", "21864079 5 18188780435409818056", "22182313 1 17274805948991910632", "2297311 6 18341614853994764095", "235170 7 17918279766155278766", "23557571 272 18060129934117858361", "23558518 356 18046619019736451427", "23559900 14 18340761649702670287", "25147074 1 17968370140046312226", "3610482 184 17973197017725400012", "46194498 28 17703507796468656020", "5252454 2 17985553238950896937", "5281201 14 17275383231198437962", "531348 171 18198636436525231262", "5895379 119 18337951178451081632", "621550 5 17632300128749483139", "6786 2 16981843103270177585", "6823239 73 18060131051179082000", "7808743 9 18268154158138545648", "9849439 229 17836636436109991849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49732, 10, -2 }, { 1141, 10, -2 }, { 353, 10, -2 }, { 212, 10, -2 }, { 842, 10, -2 }, { 483, 10, -2 }, { 64, 10, -2 }, { -309, 10, -2 }, { -594, 10, -2 }, { -556, 10, -2 }, { 42, 10, -2 }, { 293, 10, -2 }, { -59, 10, -2 }, { -166, 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 { 1041923, 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 { 2851, 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 { 2, 15, 79, 56, 51, 32, 22, 71, 14, 63, 78, 85, 23, 37, 76, 4, 52, 47, 68, 3, 18, 40, 89, 11, 82, 44, 77, 43, 59, 25, 42, 16, 35, 20, 69, 27, 30, 84, 53, 90, 5, 58, 61, 7, 45, 80, 8, 31, 17, 48, 60, 83, 66, 62, 86, 74, 54, 75, 64, 9, 19, 50, 24, 88, 49, 12, 81, 70, 1, 38, 10, 65, 87, 34, 13, 46, 73, 6, 41, 36, 39, 55, 33, 29, 57, 72, 28, 67, 21, 26 } } } } }, 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 1.2", "10 0.06", "11 0.12", "12 -0.15", "13 0.09", "14 -0.15", "15 0.08", "16 -0.15", "17 0.54", "18 0.19", "19 0.66", "2 -0.19", "22 0.11", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "28 0.15", "29 0.15", "3 -0.23", "30 0.37", "31 0.15", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.01" } }, { 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 10 20 21 hydrophobe", "6 13 15 23 24 25 26 rings", "6 9 11 12 14 16 18 rings" } } }, count { heavy-atom 26, 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 } } }