PC-Compounds ::= { { id { id cid 53316309 }, 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, 57, 58 }, element { f, f, f, f, f, f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32, 35, 35, 35 }, aid2 { 33, 33, 33, 34, 34, 34, 20, 35, 20, 13, 15, 16, 12, 15, 15, 23, 42, 14, 17, 36, 14, 19, 20, 18, 37, 38, 21, 22, 24, 25, 39, 40, 41, 26, 43, 27, 44, 32, 45, 46, 29, 47, 30, 48, 28, 49, 28, 50, 33, 31, 34, 31, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 17, below 36, parity any, type tetrahedral } }, 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, 57, 58 }, conformers { { x { { 46323, 10, -4 }, { 56695, 10, -4 }, { 39441, 10, -4 }, { -24018, 10, -4 }, { -6799, 10, -4 }, { -19734, 10, -4 }, { 17712, 10, -4 }, { 22949, 10, -4 }, { -16946, 10, -4 }, { -1293, 10, -4 }, { -23761, 10, -4 }, { 9883, 10, -4 }, { -7205, 10, -4 }, { 5687, 10, -4 }, { -13427, 10, -4 }, { -30565, 10, -4 }, { 1889, 10, -3 }, { -33598, 10, -4 }, { -11928, 10, -4 }, { 1652, 10, -3 }, { 31957, 10, -4 }, { 14086, 10, -4 }, { -2152, 10, -3 }, { -2562, 10, -3 }, { -44396, 10, -4 }, { 40218, 10, -4 }, { 22348, 10, -4 }, { 35414, 10, -4 }, { -28439, 10, -4 }, { -47213, 10, -4 }, { -39235, 10, -4 }, { -34674, 10, -4 }, { 44258, 10, -4 }, { -19915, 10, -4 }, { 27907, 10, -4 }, { 15591, 10, -4 }, { -37796, 10, -4 }, { -32247, 10, -4 }, { -15199, 10, -4 }, { -4081, 10, -4 }, { -20134, 10, -4 }, { -33332, 10, -4 }, { 35846, 10, -4 }, { 3942, 10, -4 }, { -14883, 10, -4 }, { -16774, 10, -4 }, { -17254, 10, -4 }, { -50761, 10, -4 }, { 50365, 10, -4 }, { 1852, 10, -3 }, { -55628, 10, -4 }, { -41602, 10, -4 }, { -39641, 10, -4 }, { -41519, 10, -4 }, { -33, 10, -1 }, { 25799, 10, -4 }, { 37717, 10, -4 }, { 27896, 10, -4 } }, y { { -31466, 10, -4 }, { -24211, 10, -4 }, { -37283, 10, -4 }, { -44804, 10, -4 }, { -31571, 10, -4 }, { -31058, 10, -4 }, { 43091, 10, -4 }, { 22691, 10, -4 }, { 19061, 10, -4 }, { 17801, 10, -4 }, { 15109, 10, -4 }, { 20056, 10, -4 }, { 2412, 10, -3 }, { 24675, 10, -4 }, { 17301, 10, -4 }, { 15999, 10, -4 }, { 78, 10, -2 }, { 1387, 10, -4 }, { 29149, 10, -4 }, { 29765, 10, -4 }, { 8578, 10, -4 }, { -4211, 10, -4 }, { 13402, 10, -4 }, { -8228, 10, -4 }, { -2552, 10, -4 }, { -2652, 10, -4 }, { -15442, 10, -4 }, { -14663, 10, -4 }, { -21782, 10, -4 }, { -16106, 10, -4 }, { -25722, 10, -4 }, { 10951, 10, -4 }, { -26661, 10, -4 }, { -32064, 10, -4 }, { 4954, 10, -3 }, { 28361, 10, -4 }, { 2239, 10, -3 }, { 18167, 10, -4 }, { 20819, 10, -4 }, { 34392, 10, -4 }, { 36307, 10, -4 }, { 16847, 10, -4 }, { 17864, 10, -4 }, { -5029, 10, -4 }, { 4867, 10, -4 }, { 22326, 10, -4 }, { -5227, 10, -4 }, { 4806, 10, -4 }, { -1834, 10, -4 }, { -24758, 10, -4 }, { -19171, 10, -4 }, { -36225, 10, -4 }, { 1986, 10, -4 }, { 19399, 10, -4 }, { 957, 10, -3 }, { 48505, 10, -4 }, { 45348, 10, -4 }, { 60167, 10, -4 } }, z { { 6668, 10, -4 }, { -11011, 10, -4 }, { -1306, 10, -3 }, { 12532, 10, -4 }, { 11425, 10, -4 }, { 28826, 10, -4 }, { 12684, 10, -4 }, { 22296, 10, -4 }, { 1262, 10, -4 }, { -16988, 10, -4 }, { -21109, 10, -4 }, { -7632, 10, -4 }, { 10177, 10, -4 }, { 6176, 10, -4 }, { -12269, 10, -4 }, { 5902, 10, -4 }, { -7201, 10, -4 }, { 4069, 10, -4 }, { 23628, 10, -4 }, { 14779, 10, -4 }, { -12022, 10, -4 }, { -1981, 10, -4 }, { -3509, 10, -3 }, { 10272, 10, -4 }, { -3836, 10, -4 }, { -11623, 10, -4 }, { -1584, 10, -4 }, { -6404, 10, -4 }, { 857, 10, -3 }, { -5538, 10, -4 }, { 663, 10, -4 }, { -42228, 10, -4 }, { -595, 10, -3 }, { 15206, 10, -4 }, { 2039, 10, -3 }, { -12018, 10, -4 }, { 683, 10, -4 }, { 16496, 10, -4 }, { 29936, 10, -4 }, { 29168, 10, -4 }, { 2244, 10, -3 }, { -18286, 10, -4 }, { -1611, 10, -3 }, { 1789, 10, -4 }, { -36886, 10, -4 }, { -3933, 10, -3 }, { 16534, 10, -4 }, { -8675, 10, -4 }, { -15421, 10, -4 }, { 2498, 10, -4 }, { -11682, 10, -4 }, { -789, 10, -4 }, { -38363, 10, -4 }, { -40904, 10, -4 }, { -52955, 10, -4 }, { 31077, 10, -4 }, { 17956, 10, -4 }, { 17823, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AD500000016" }, { 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 { 854544, 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 { "10305334 12 17263016753137460795", "1100329 8 18269286659789761977", "11135609 12 17608107664708597897", "11578080 2 18335692893042406645", "12156800 1 16046974524101593093", "12788726 201 17981350905572645216", "12969540 37 18267871755691134900", "13383661 66 17042105475831233814", "133893 2 17630581583501886156", "14114206 34 17979905017527711188", "14844126 61 17271715084177673412", "14863182 85 17256548824426459353", "150020 26 17757581880917033691", "15163728 17 8286188475067641936", "15219462 58 18197509617342529605", "15361156 5 17627238849705850990", "17974551 9 18271262594112351297", "19315092 285 17273138131613537755", "19611394 137 18412535510845609978", "20775438 99 17765971172249772767", "20775530 9 18335434481601718386", "21987440 362 16091152978298780397", "23559900 14 18192156112237737949", "238918 7 17549262987822059968", "244849 19 18266717200037352765", "45266715 3 18120912144025178271", "56638632 33 18408890603106704840", "57527452 28 17680743361413171577", "70634741 139 18115036191358100798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64996, 10, -2 }, { 888, 10, -2 }, { 604, 10, -2 }, { 294, 10, -2 }, { 251, 10, -2 }, { 97, 10, -2 }, { 23, 10, -1 }, { 755, 10, -2 }, { 206, 10, -2 }, { 492, 10, -2 }, { -387, 10, -2 }, { -247, 10, -2 }, { -163, 10, -2 }, { 461, 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 { 1394105, 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 { 3612, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 22, 28, 69, 35, 54, 70, 84, 53, 74, 3, 62, 12, 21, 83, 85, 1, 37, 75, 46, 49, 79, 65, 59, 82, 18, 9, 43, 61, 16, 80, 77, 57, 58, 20, 4, 41, 29, 72, 45, 47, 38, 17, 44, 23, 73, 40, 60, 42, 56, 55, 52, 31, 36, 8, 81, 39, 68, 33, 2, 25, 67, 32, 24, 50, 10, 5, 26, 63, 66, 34, 51, 7, 71, 76, 30, 27, 64, 11, 6, 15, 78, 19, 13, 14, 48 } } } } }, 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 { "43", "1 -0.34", "10 -0.7", "11 -0.82", "12 0.53", "13 -0.04", "14 -0.12", "15 0.55", "16 0.51", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.34", "20 0.71", "21 -0.15", "22 -0.15", "23 0.37", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.14", "3 -0.34", "30 -0.15", "31 -0.15", "33 1.16", "34 1.16", "35 0.28", "4 -0.34", "42 0.4", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "6 -0.34", "7 -0.43", "8 -0.57", "9 -0.52" } }, { 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 { 94, 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 { "6", "1 11 donor", "1 8 acceptor", "4 9 10 11 15 cation", "6 17 21 22 26 27 28 rings", "6 18 24 25 29 30 31 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }