PC-Compounds ::= { { id { id cid 71721498 }, 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 }, element { br, br, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19 }, aid2 { 16, 17, 4, 5, 11, 14, 15, 7, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 12, 28, 29, 30, 31, 13, 32, 33, 34, 35, 36, 15, 16, 17, 18, 19, 19, 37, 38 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -36465, 10, -4 }, { -27222, 10, -4 }, { -11282, 10, -4 }, { -17212, 10, -4 }, { -14041, 10, -4 }, { 3335, 10, -3 }, { 19622, 10, -4 }, { 41076, 10, -4 }, { 12275, 10, -4 }, { 54482, 10, -4 }, { -156, 10, -3 }, { 61419, 10, -4 }, { 74571, 10, -4 }, { -24869, 10, -4 }, { -22847, 10, -4 }, { -3358, 10, -3 }, { -29495, 10, -4 }, { -40088, 10, -4 }, { -38133, 10, -4 }, { 39352, 10, -4 }, { 32047, 10, -4 }, { 20832, 10, -4 }, { 13699, 10, -4 }, { 42775, 10, -4 }, { 34859, 10, -4 }, { 1829, 10, -3 }, { 11302, 10, -4 }, { 60945, 10, -4 }, { 52827, 10, -4 }, { -942, 10, -4 }, { -6389, 10, -4 }, { 54884, 10, -4 }, { 63319, 10, -4 }, { 81469, 10, -4 }, { 79365, 10, -4 }, { 72963, 10, -4 }, { -47021, 10, -4 }, { -43688, 10, -4 } }, y { { 4537, 10, -4 }, { -21701, 10, -4 }, { 14793, 10, -4 }, { 14351, 10, -4 }, { 5353, 10, -4 }, { 8425, 10, -4 }, { 13231, 10, -4 }, { 558, 10, -4 }, { 20848, 10, -4 }, { -4875, 10, -4 }, { 25845, 10, -4 }, { -13232, 10, -4 }, { -18977, 10, -4 }, { 3364, 10, -4 }, { -2374, 10, -4 }, { -2437, 10, -4 }, { -14028, 10, -4 }, { -14068, 10, -4 }, { -19612, 10, -4 }, { 17059, 10, -4 }, { 2096, 10, -4 }, { 19724, 10, -4 }, { 4574, 10, -4 }, { 6997, 10, -4 }, { -7813, 10, -4 }, { 29506, 10, -4 }, { 14412, 10, -4 }, { 3467, 10, -4 }, { -11037, 10, -4 }, { 32151, 10, -4 }, { 31514, 10, -4 }, { -2146, 10, -3 }, { -7052, 10, -4 }, { -10999, 10, -4 }, { -24896, 10, -4 }, { -25486, 10, -4 }, { -1921, 10, -3 }, { -28664, 10, -4 } }, z { { -32886, 10, -4 }, { 28316, 10, -4 }, { 4629, 10, -4 }, { -7329, 10, -4 }, { 13663, 10, -4 }, { 5892, 10, -4 }, { 112, 10, -3 }, { -4736, 10, -4 }, { 12208, 10, -4 }, { 256, 10, -4 }, { 7898, 10, -4 }, { -10513, 10, -4 }, { -5496, 10, -4 }, { -6292, 10, -4 }, { 7091, 10, -4 }, { -15701, 10, -4 }, { 11337, 10, -4 }, { -11194, 10, -4 }, { 1738, 10, -4 }, { 9019, 10, -4 }, { 1476, 10, -3 }, { -7633, 10, -4 }, { -2062, 10, -4 }, { -13454, 10, -4 }, { -8154, 10, -4 }, { 1523, 10, -3 }, { 21036, 10, -4 }, { 3237, 10, -4 }, { 9177, 10, -4 }, { -1039, 10, -4 }, { 15932, 10, -4 }, { -13638, 10, -4 }, { -19366, 10, -4 }, { -2564, 10, -4 }, { -13355, 10, -4 }, { 3157, 10, -4 }, { -17852, 10, -4 }, { 4198, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0446621A00000001" }, { 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 { 246001, 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 { 45866, 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 { "10319926 262 13398367797070699156", "10730089 88 17967523614782090381", "10803635 8 17530675498925598306", "12363563 72 18343303703664974320", "12523318 42 14117517670720845967", "12596602 18 15697988653124842138", "12633257 1 14692291797920043712", "12892183 10 13254806732806393092", "13103583 49 15913337887980574226", "14178342 30 14692024612347493597", "14251740 79 17822023016486218482", "14341114 328 14476681974523637272", "14844126 61 17703510974211575520", "14950920 106 14979664495347698058", "15183329 4 12396294847515654800", "15188451 53 15554151649320924789", "15475509 35 15762717147544656783", "15880784 105 17060328631257103634", "1768 210 12758007882984601422", "17780758 139 15626222407787009614", "17870717 6 17821727251599210871", "18927931 339 18271537411763081206", "193927 3 18341905091004996844", "20645477 70 18125707122496516993", "20693207 138 17969499484063414265", "21307412 95 18041842938910205395", "21401589 2 8286196171628112988", "21650355 55 13973404746625355183", "21713013 43 17749955577876572552", "22393880 68 17385721422396179368", "22849339 104 17313380197018347691", "23403322 49 18412544314610596656", "23557571 272 17533759757822717029", "23559900 14 18260822743996892656", "270888 7 10953731210231752718", "27216 239 10375875181888286897", "2748010 2 15943704453962634705", "2838139 119 13551473692217191158", "312425 83 16371280018478569262", "314194 84 17988923405757644936", "484985 159 18335998496865129611", "4938544 92 15912777081168270416", "5365585 94 18337405854943547794", "559249 180 17917430882959812121", "58260988 647 18196932395703393827", "6431902 208 18271248223384186294", "7970288 3 18202001075049907694" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38795, 10, -2 }, { 1387, 10, -2 }, { 268, 10, -2 }, { 243, 10, -2 }, { 3388, 10, -2 }, { 176, 10, -2 }, { -22, 10, -2 }, { 413, 10, -2 }, { 1229, 10, -2 }, { -467, 10, -2 }, { 16, 10, -2 }, { 31, 10, -2 }, { -108, 10, -2 }, { 265, 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 { 756814, 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 { 2388, 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, 76, 2, 85, 56, 87, 82, 19, 88, 24, 59, 55, 92, 5, 23, 58, 63, 27, 91, 12, 90, 78, 86, 30, 7, 32, 11, 8, 66, 74, 93, 51, 4, 33, 41, 70, 39, 25, 21, 14, 35, 42, 45, 84, 61, 34, 73, 20, 26, 13, 48, 16, 31, 72, 69, 36, 6, 15, 83, 28, 80, 38, 68, 22, 53, 62, 44, 75, 57, 81, 46, 79, 29, 47, 77, 3, 40, 37, 67, 17, 43, 71, 52, 54, 89, 9, 10, 18, 49, 65, 64, 60, 50 } } } } }, 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 { "14", "1 -0.11", "11 0.26", "14 0.29", "15 0.29", "16 0.11", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.11", "3 0.58", "37 0.15", "38 0.15", "4 -0.71", "5 -0.71" } }, { 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 { "9", "1 1 hydrophobe", "1 13 hydrophobe", "1 2 hydrophobe", "1 4 acceptor", "1 5 acceptor", "3 6 7 9 hydrophobe", "3 8 10 12 hydrophobe", "5 3 4 5 14 15 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 } } }