PC-Compounds ::= { { id { id cid 56168751 }, 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 }, element { s, o, o, o, o, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 3, 4, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 5, 26, 27, 14, 8, 8, 9, 10, 13, 11, 12, 14, 21, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 15, 36, 37, 16, 17, 18, 19, 20, 21, 38, 22, 39, 24, 40, 25, 41, 23, 23, 42, 43, 26, 44, 26, 45, 46, 47, 48 }, order { 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, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 5, top 26, bottom 27, below -1, 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 }, conformers { { x { { -5985, 10, -3 }, { -31562, 10, -4 }, { 58938, 10, -4 }, { 43532, 10, -4 }, { -64529, 10, -4 }, { 16277, 10, -4 }, { -11906, 10, -4 }, { 50572, 10, -4 }, { 7573, 10, -4 }, { 9045, 10, -4 }, { -4962, 10, -4 }, { -3354, 10, -4 }, { 28348, 10, -4 }, { -25652, 10, -4 }, { 38303, 10, -4 }, { -33957, 10, -4 }, { 39805, 10, -4 }, { 46022, 10, -4 }, { -39548, 10, -4 }, { -3625, 10, -3 }, { 49025, 10, -4 }, { 55241, 10, -4 }, { 56742, 10, -4 }, { -47428, 10, -4 }, { -4413, 10, -3 }, { -49719, 10, -4 }, { -46573, 10, -4 }, { 12743, 10, -4 }, { 4579, 10, -4 }, { 6095, 10, -4 }, { 15492, 10, -4 }, { -2257, 10, -4 }, { -11462, 10, -4 }, { -8896, 10, -4 }, { -485, 10, -4 }, { 33417, 10, -4 }, { 26004, 10, -4 }, { 33684, 10, -4 }, { 44943, 10, -4 }, { -37819, 10, -4 }, { -31923, 10, -4 }, { 61248, 10, -4 }, { 64023, 10, -4 }, { -51712, 10, -4 }, { -45717, 10, -4 }, { -50878, 10, -4 }, { -42109, 10, -4 }, { -38971, 10, -4 } }, y { { 26967, 10, -4 }, { -33259, 10, -4 }, { 34068, 10, -4 }, { 31839, 10, -4 }, { 30138, 10, -4 }, { -18867, 10, -4 }, { -21535, 10, -4 }, { 27099, 10, -4 }, { -7024, 10, -4 }, { -30664, 10, -4 }, { -9212, 10, -4 }, { -33355, 10, -4 }, { -16535, 10, -4 }, { -22793, 10, -4 }, { -7956, 10, -4 }, { -10716, 10, -4 }, { 548, 10, -3 }, { -13446, 10, -4 }, { -7074, 10, -4 }, { -2888, 10, -4 }, { 13427, 10, -4 }, { -5498, 10, -4 }, { 7939, 10, -4 }, { 4396, 10, -4 }, { 8583, 10, -4 }, { 12225, 10, -4 }, { 3866, 10, -3 }, { 1743, 10, -4 }, { -464, 10, -3 }, { -29246, 10, -4 }, { -39522, 10, -4 }, { -10291, 10, -4 }, { -472, 10, -4 }, { -41855, 10, -4 }, { -3598, 10, -3 }, { -26059, 10, -4 }, { -12308, 10, -4 }, { 9548, 10, -4 }, { -23901, 10, -4 }, { -131, 10, -2 }, { -5629, 10, -4 }, { -9775, 10, -4 }, { 13827, 10, -4 }, { 7108, 10, -4 }, { 14541, 10, -4 }, { 48682, 10, -4 }, { 3603, 10, -3 }, { 38498, 10, -4 } }, z { { -364, 10, -3 }, { 3022, 10, -4 }, { -2917, 10, -4 }, { 12562, 10, -4 }, { 10292, 10, -4 }, { 2618, 10, -4 }, { -174, 10, -3 }, { 332, 10, -3 }, { 2865, 10, -4 }, { 7585, 10, -4 }, { -5636, 10, -4 }, { -925, 10, -4 }, { 10537, 10, -4 }, { 405, 10, -4 }, { 3191, 10, -4 }, { -574, 10, -4 }, { 6621, 10, -4 }, { -7051, 10, -4 }, { -12824, 10, -4 }, { 10741, 10, -4 }, { -19, 10, -3 }, { -13861, 10, -4 }, { -10431, 10, -4 }, { -13759, 10, -4 }, { 9807, 10, -4 }, { -2443, 10, -4 }, { -7577, 10, -4 }, { -1178, 10, -4 }, { 13161, 10, -4 }, { 18067, 10, -4 }, { 7125, 10, -4 }, { -16212, 10, -4 }, { -4833, 10, -4 }, { 3189, 10, -4 }, { -11182, 10, -4 }, { 12645, 10, -4 }, { 20404, 10, -4 }, { 14639, 10, -4 }, { -9817, 10, -4 }, { -21703, 10, -4 }, { 20328, 10, -4 }, { -21835, 10, -4 }, { -15952, 10, -4 }, { -23374, 10, -4 }, { 18754, 10, -4 }, { -8228, 10, -4 }, { -17197, 10, -4 }, { 272, 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 "0359112F00000001" }, { 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 { 750883, 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 { 45754, 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 { "100830 2 17680160852158449804", "11070050 100 16515402946000727040", "11991303 11 17417801868859981351", "12390115 104 18335990838843858167", "12422481 6 17023180487792073439", "1361 4 9295283950356485300", "13627167 48 18269293342843562500", "13782708 43 12679161822742076125", "13885169 86 18411423869666011657", "13944108 23 17981889644516318441", "14251764 75 18410294666823407793", "14347329 18 18411693279435600865", "14347332 77 10159693595344890323", "14429114 114 18194960966490196488", "14528608 73 18412258445703169606", "14790565 3 18409446972853386222", "14840074 17 17967821513645448893", "14848178 5 9943806672894802706", "14848178 96 18412258454467106186", "14950920 106 13046210698178103334", "15510800 12 11527657617928860325", "15513586 35 16662913593191701501", "17349148 13 12175630615446125262", "17844677 252 18268719470788131914", "18393751 57 18114466648729470059", "20691028 202 18339643339610305257", "21315763 87 10665238054916303870", "22122407 14 18265056842873455729", "23559900 14 18343306938345638670", "23569914 152 17699873743266864652", "23569914 2 17627467758029790832", "25122255 55 9943536223188434772", "2747138 104 17897740991928457627", "2748736 6 18409718573758682352", "283562 15 18117552045387143395", "2838139 119 18337384955252623759", "312425 54 11458414709312300007", "3472631 163 18343019952519055967", "3552219 110 17916593171939348499", "3610482 184 16414380942515937283", "376196 1 18410572868503178626", "50009960 94 11599460027366157012", "5104073 3 17967524692745587914", "57724786 102 18189895305978002523", "59682541 52 16199584658887323047", "6034566 193 18341898463960136731", "633830 44 18413100680522214934", "636775 72 18122623023337368144", "7288768 16 17894917291760190211", "7970288 3 9367046871030447429" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52108, 10, -2 }, { 1734, 10, -2 }, { 471, 10, -2 }, { 118, 10, -2 }, { 134, 10, -2 }, { 199, 10, -2 }, { -9, 10, -2 }, { 1844, 10, -2 }, { -204, 10, -2 }, { -106, 10, -2 }, { 57, 10, -2 }, { -6, 10, -2 }, { 19, 10, -2 }, { 35, 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 { 1092162, 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 { 2961, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 39, 86, 43, 41, 30, 27, 100, 99, 22, 34, 81, 16, 10, 70, 57, 90, 73, 29, 79, 98, 80, 68, 25, 55, 62, 19, 42, 26, 49, 50, 24, 94, 96, 61, 21, 52, 67, 91, 54, 85, 33, 74, 3, 15, 5, 47, 28, 72, 48, 53, 95, 8, 75, 18, 12, 65, 89, 14, 76, 58, 71, 23, 92, 9, 31, 82, 77, 69, 87, 38, 36, 83, 40, 4, 93, 45, 13, 66, 60, 59, 17, 88, 32, 46, 6, 56, 64, 84, 51, 44, 37, 97, 2, 35, 78, 11, 7, 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 { "35", "1 0.24", "10 0.27", "11 0.3", "12 0.3", "13 0.41", "14 0.54", "15 -0.14", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.13", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.06", "27 0.19", "3 -0.52", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.5", "6 -0.81", "7 -0.66", "8 0.91", "9 0.27" } }, { 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 { 72, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "6 15 17 18 21 22 23 rings", "6 16 19 20 24 25 26 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 1 } } }