PC-Compounds ::= { { id { id cid 55633519 }, 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 }, element { 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 10, 11, 15, 26, 8, 15, 16, 23, 26, 50, 29, 31, 8, 9, 10, 32, 33, 11, 13, 12, 14, 17, 34, 35, 18, 36, 19, 37, 20, 38, 39, 40, 41, 42, 43, 19, 44, 45, 21, 22, 23, 46, 24, 47, 25, 25, 48, 49, 27, 28, 29, 30, 51, 52, 31, 53, 54 }, order { single, single, double, double, 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, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 46879, 10, -4 }, { 14744, 10, -4 }, { -23981, 10, -4 }, { 21931, 10, -4 }, { -33965, 10, -4 }, { -70471, 10, -4 }, { 37787, 10, -4 }, { 35287, 10, -4 }, { 30705, 10, -4 }, { 47472, 10, -4 }, { 36677, 10, -4 }, { 57921, 10, -4 }, { 1992, 10, -3 }, { 32651, 10, -4 }, { 12702, 10, -4 }, { 18575, 10, -4 }, { 70017, 10, -4 }, { 15645, 10, -4 }, { 21915, 10, -4 }, { -593, 10, -4 }, { -10978, 10, -4 }, { -2804, 10, -4 }, { -23575, 10, -4 }, { -154, 10, -2 }, { -25786, 10, -4 }, { -33622, 10, -4 }, { -46334, 10, -4 }, { -46323, 10, -4 }, { -58564, 10, -4 }, { -58371, 10, -4 }, { -70062, 10, -4 }, { 42314, 10, -4 }, { 36939, 10, -4 }, { 53718, 10, -4 }, { 61399, 10, -4 }, { 14931, 10, -4 }, { 37562, 10, -4 }, { 16489, 10, -4 }, { 9916, 10, -4 }, { 27096, 10, -4 }, { 67094, 10, -4 }, { 77513, 10, -4 }, { 74661, 10, -4 }, { 7323, 10, -4 }, { 18382, 10, -4 }, { -8585, 10, -4 }, { 522, 10, -3 }, { -17121, 10, -4 }, { -35549, 10, -4 }, { -42608, 10, -4 }, { -37037, 10, -4 }, { -59546, 10, -4 }, { -58604, 10, -4 }, { -79722, 10, -4 } }, y { { 19596, 10, -4 }, { -22007, 10, -4 }, { 8666, 10, -4 }, { -17294, 10, -4 }, { -11551, 10, -4 }, { 9075, 10, -4 }, { 1199, 10, -4 }, { -12948, 10, -4 }, { 12505, 10, -4 }, { 6043, 10, -4 }, { 2356, 10, -3 }, { -401, 10, -4 }, { 14614, 10, -4 }, { 36729, 10, -4 }, { -21511, 10, -4 }, { -17051, 10, -4 }, { -4929, 10, -4 }, { 27752, 10, -4 }, { 38595, 10, -4 }, { -25886, 10, -4 }, { -16642, 10, -4 }, { -39284, 10, -4 }, { -20795, 10, -4 }, { -43438, 10, -4 }, { -34193, 10, -4 }, { 2187, 10, -4 }, { 9491, 10, -4 }, { 23038, 10, -4 }, { 3025, 10, -4 }, { 2961, 10, -3 }, { 22244, 10, -4 }, { -1964, 10, -3 }, { -14387, 10, -4 }, { -9091, 10, -4 }, { 6468, 10, -4 }, { 636, 10, -3 }, { 45086, 10, -4 }, { -6718, 10, -4 }, { -2316, 10, -3 }, { -20802, 10, -4 }, { -12231, 10, -4 }, { -9564, 10, -4 }, { 3584, 10, -4 }, { 2952, 10, -3 }, { 48675, 10, -4 }, { -643, 10, -3 }, { -46568, 10, -4 }, { -5387, 10, -3 }, { -37576, 10, -4 }, { -15494, 10, -4 }, { 28625, 10, -4 }, { -7429, 10, -4 }, { 40162, 10, -4 }, { 26903, 10, -4 } }, z { { -9575, 10, -4 }, { 21407, 10, -4 }, { 4833, 10, -4 }, { -465, 10, -4 }, { -1837, 10, -4 }, { -2879, 10, -4 }, { -347, 10, -4 }, { 3017, 10, -4 }, { 4512, 10, -4 }, { -8833, 10, -4 }, { -1457, 10, -4 }, { -16928, 10, -4 }, { 1328, 10, -3 }, { 692, 10, -4 }, { 9283, 10, -4 }, { -14697, 10, -4 }, { -8639, 10, -4 }, { 15644, 10, -4 }, { 9451, 10, -4 }, { 4735, 10, -4 }, { 3607, 10, -4 }, { 1544, 10, -4 }, { -713, 10, -4 }, { -2772, 10, -4 }, { -3904, 10, -4 }, { 898, 10, -4 }, { -1556, 10, -4 }, { -4694, 10, -4 }, { -778, 10, -4 }, { -6924, 10, -4 }, { -5907, 10, -4 }, { -2077, 10, -4 }, { 13759, 10, -4 }, { -22126, 10, -4 }, { -24738, 10, -4 }, { 18245, 10, -4 }, { -4148, 10, -4 }, { -17629, 10, -4 }, { -17243, 10, -4 }, { -20455, 10, -4 }, { -1023, 10, -4 }, { -15127, 10, -4 }, { -3548, 10, -4 }, { 22411, 10, -4 }, { 11476, 10, -4 }, { 6232, 10, -4 }, { 2383, 10, -4 }, { -5256, 10, -4 }, { -7281, 10, -4 }, { -5441, 10, -4 }, { -5486, 10, -4 }, { 1944, 10, -4 }, { -9393, 10, -4 }, { -7557, 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 "0350E66F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 841602, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5085, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18187368701265880452", "10483366 6 18268156370837675606", "10864689 126 18410856521127989612", "11070050 100 16588020182624710763", "11273773 38 18337388244954635024", "12107183 9 18262504919652130402", "12769317 202 18339634534689217983", "13944108 23 17976539416899159925", "14068700 686 17261868266199147297", "14117953 113 18195520402948587198", "14790565 3 18411133641740993995", "14931854 50 18270689666517540676", "15082195 135 18196065808873448519", "15183329 4 18342176618701099233", "15238133 3 18335976537346041634", "15276724 80 18270679900580048463", "15320467 1 18410571756586534437", "15322687 12 18411978057363721601", "15351339 4 18268991973113834185", "15890870 6 18336829697590677253", "15975801 100 17676478398669472588", "15979999 66 17621601605855726583", "16992727 255 18261122889618315812", "18608769 82 18335991977637575635", "20465049 17 18410578383298449152", "21133410 62 18262252031950991801", "21585483 110 18263074436689642453", "221357 26 18055078924103692390", "22393880 68 18340205314383850696", "22440779 20 16595105638109256314", "23559900 14 18201437034153310888", "245318 6 18041294213740210661", "24893992 56 18408323281261340811", "27425 322 17386006242583195225", "2838139 119 18410854386534486047", "3298306 158 18343013411500226089", "508180 173 18412269449778284008", "508706 21 18267862976514296199", "5109719 28 18338805499429072937", "5252454 2 18114452418352896631", "53794403 172 18337673121899593261", "57527295 17 18115027549994671090", "5776283 40 18336554914574765236" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60541, 10, -2 }, { 1558, 10, -2 }, { 555, 10, -2 }, { 123, 10, -2 }, { 1324, 10, -2 }, { 147, 10, -2 }, { 16, 10, -2 }, { -1244, 10, -2 }, { -665, 10, -2 }, { 15, 10, -1 }, { 73, 10, -2 }, { -135, 10, -2 }, { -7, 10, -2 }, { 116, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1324427, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3286, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 64, 168, 197, 95, 202, 171, 71, 126, 124, 88, 163, 172, 187, 118, 194, 85, 114, 7, 102, 142, 83, 169, 104, 123, 164, 99, 52, 190, 188, 76, 196, 77, 146, 148, 122, 181, 141, 14, 203, 139, 155, 28, 140, 33, 110, 156, 39, 73, 57, 204, 165, 74, 151, 47, 119, 49, 149, 107, 112, 138, 8, 162, 63, 186, 201, 82, 59, 116, 17, 191, 42, 153, 137, 129, 21, 86, 157, 113, 154, 61, 166, 145, 127, 128, 193, 68, 30, 176, 38, 109, 6, 26, 183, 103, 111, 80, 87, 182, 40, 70, 143, 93, 65, 132, 66, 19, 27, 29, 34, 24, 133, 101, 170, 179, 106, 150, 51, 18, 105, 130, 115, 9, 45, 147, 75, 20, 134, 43, 50, 35, 31, 180, 125, 67, 41, 198, 167, 69, 152, 90, 192, 60, 22, 15, 144, 81, 98, 62, 184, 120, 23, 72, 91, 46, 84, 11, 2, 160, 12, 121, 56, 48, 4, 189, 135, 117, 159, 94, 195, 44, 200, 78, 58, 199, 92, 96, 89, 175, 5, 173, 55, 36, 79, 177, 136, 3, 161, 10, 108, 131, 13, 53, 37, 16, 97, 32, 185, 54, 100, 174, 158, 178 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.28", "10 -0.04", "11 0.14", "12 0.18", "13 -0.15", "14 -0.15", "15 0.54", "16 0.3", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 0.54", "27 0.09", "28 -0.15", "29 0.16", "3 -0.57", "30 -0.15", "31 0.16", "36 0.15", "37 0.15", "4 -0.66", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 -0.18", "8 0.48" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "5 1 7 9 10 11 rings", "6 20 21 22 23 24 25 rings", "6 6 27 28 29 30 31 rings", "6 9 11 13 14 18 19 rings" } } }, count { heavy-atom 31, 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 } } }