PC-Compounds ::= { { id { id cid 1087 }, 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 }, element { o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16 }, aid2 { 17, 37, 17, 18, 38, 18, 19, 39, 19, 11, 12, 29, 15, 35, 36, 10, 11, 20, 21, 13, 22, 23, 24, 25, 14, 17, 26, 15, 27, 28, 16, 30, 31, 18, 32, 19, 33, 34 }, order { single, single, double, single, single, double, single, single, 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, single, single } }, stereo { tetrahedral { center 12, above 7, top 14, bottom 17, below 26, parity any, type tetrahedral }, tetrahedral { center 15, above 8, top 13, bottom 18, below 32, 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 }, conformers { { x { { 25421, 10, -4 }, { 23114, 10, -4 }, { -54443, 10, -4 }, { -5875, 10, -3 }, { 59625, 10, -4 }, { 58333, 10, -4 }, { 11469, 10, -4 }, { -54245, 10, -4 }, { -12153, 10, -4 }, { -26508, 10, -4 }, { -2135, 10, -4 }, { 21128, 10, -4 }, { -37049, 10, -4 }, { 343, 10, -2 }, { -51571, 10, -4 }, { 41549, 10, -4 }, { 23268, 10, -4 }, { -55228, 10, -4 }, { 53877, 10, -4 }, { -11177, 10, -4 }, { -10005, 10, -4 }, { -2734, 10, -3 }, { -28518, 10, -4 }, { -3294, 10, -4 }, { -4454, 10, -4 }, { 17067, 10, -4 }, { -35752, 10, -4 }, { -35111, 10, -4 }, { 12214, 10, -4 }, { 3228, 10, -3 }, { 41158, 10, -4 }, { -58331, 10, -4 }, { 34823, 10, -4 }, { 44632, 10, -4 }, { -64206, 10, -4 }, { -52016, 10, -4 }, { 26792, 10, -4 }, { -5694, 10, -3 }, { 6766, 10, -3 } }, y { { 30144, 10, -4 }, { 21902, 10, -4 }, { -18929, 10, -4 }, { 304, 10, -3 }, { -18214, 10, -4 }, { -16023, 10, -4 }, { -891, 10, -4 }, { 10308, 10, -4 }, { -4471, 10, -4 }, { 7, 10, -4 }, { 3553, 10, -4 }, { 6747, 10, -4 }, { -7523, 10, -4 }, { -928, 10, -4 }, { -3738, 10, -4 }, { -5389, 10, -4 }, { 20085, 10, -4 }, { -5992, 10, -4 }, { -13689, 10, -4 }, { -15166, 10, -4 }, { -3192, 10, -4 }, { 10758, 10, -4 }, { -138, 10, -3 }, { 14191, 10, -4 }, { 2235, 10, -4 }, { 8726, 10, -4 }, { -18284, 10, -4 }, { -5873, 10, -4 }, { -1079, 10, -3 }, { -9774, 10, -4 }, { 5328, 10, -4 }, { -9878, 10, -4 }, { -11451, 10, -4 }, { 3391, 10, -4 }, { 12214, 10, -4 }, { 12113, 10, -4 }, { 38755, 10, -4 }, { -20019, 10, -4 }, { -23542, 10, -4 } }, z { { -9204, 10, -4 }, { 1179, 10, -3 }, { -103, 10, -2 }, { -13821, 10, -4 }, { 12297, 10, -4 }, { -10281, 10, -4 }, { 517, 10, -4 }, { 11331, 10, -4 }, { 6026, 10, -4 }, { 3157, 10, -4 }, { -2276, 10, -4 }, { -7251, 10, -4 }, { 11386, 10, -4 }, { -9276, 10, -4 }, { 8207, 10, -4 }, { 3452, 10, -4 }, { -317, 10, -4 }, { -6318, 10, -4 }, { 88, 10, -3 }, { 3784, 10, -4 }, { 16709, 10, -4 }, { 5163, 10, -4 }, { -7533, 10, -4 }, { 111, 10, -4 }, { -12918, 10, -4 }, { -17266, 10, -4 }, { 9657, 10, -4 }, { 22064, 10, -4 }, { -1832, 10, -4 }, { -15471, 10, -4 }, { -15146, 10, -4 }, { 14276, 10, -4 }, { 9621, 10, -4 }, { 9228, 10, -4 }, { 10291, 10, -4 }, { 21112, 10, -4 }, { -471, 10, -3 }, { -19724, 10, -4 }, { 10489, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000043F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 121527, 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 { 6615, 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 { "10912923 1 17845665857925493833", "11405975 8 18336835293943723995", "11545043 162 17386016104175662835", "12596602 18 16917066638118762850", "12616971 3 18131083649115859307", "12670543 26 16950563259489309822", "13533116 47 18272370897485356952", "13911852 28 18265612070650420722", "14251732 16 12895060834533467855", "14251752 14 16515682208695051194", "14251758 9 17821723944848829051", "15183329 4 17022619745467821539", "15242439 84 17748547052194945859", "17834072 8 17603585227375914931", "17857418 61 18413107260105754143", "18006028 8 18410013200790111254", "18222031 100 18343027666628297030", "19489759 90 17632297848496453595", "20369508 70 18334861632280929464", "20567600 234 16128644276396061690", "20645477 70 18339652225285178239", "21709351 56 18410855452102677981", "2215653 11 17966968326681391275", "23402539 116 18131634465691859905", "23557571 272 14548475608393124216", "23559900 14 17968099775680569144", "4325135 7 11167933637448870921", "5104073 3 18059022799387440763", "531348 171 18261385629863206967", "542803 24 12685091497160642251", "543368 44 10809347750082824695", "633830 44 16878783945272929403", "67856867 119 17917709162079947857", "90127 26 16515970371442367381", "9971528 1 18041278876053404133" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34583, 10, -2 }, { 1692, 10, -2 }, { 21, 10, -1 }, { 122, 10, -2 }, { 778, 10, -2 }, { 127, 10, -2 }, { 1, 10, -2 }, { -843, 10, -2 }, { 113, 10, -2 }, { -298, 10, -2 }, { 7, 10, -2 }, { 61, 10, -2 }, { -5, 10, -2 }, { -78, 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 { 664798, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2091, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 5, 147, 171, 13, 198, 129, 170, 58, 6, 54, 29, 57, 70, 133, 41, 140, 123, 184, 76, 130, 181, 2, 22, 74, 14, 95, 204, 9, 55, 40, 182, 101, 213, 132, 8, 43, 149, 83, 173, 10, 35, 195, 99, 12, 207, 98, 78, 153, 189, 107, 21, 37, 155, 218, 62, 39, 86, 175, 174, 119, 135, 176, 36, 157, 216, 144, 11, 172, 166, 3, 94, 180, 205, 7, 66, 28, 77, 117, 23, 196, 161, 104, 32, 150, 120, 110, 199, 102, 26, 82, 220, 96, 168, 148, 152, 145, 185, 88, 85, 201, 19, 202, 162, 121, 187, 25, 56, 143, 197, 154, 34, 141, 191, 192, 127, 128, 112, 109, 49, 188, 146, 111, 30, 81, 53, 165, 203, 63, 210, 183, 125, 138, 51, 75, 178, 179, 67, 65, 24, 164, 71, 18, 103, 44, 167, 27, 92, 159, 156, 47, 48, 134, 4, 79, 215, 93, 131, 15, 38, 97, 214, 46, 17, 59, 160, 211, 52, 142, 137, 136, 209, 69, 200, 122, 151, 45, 31, 116, 177, 100, 60, 194, 208, 169, 87, 108, 163, 20, 139, 68, 126, 50, 106, 89, 42, 105, 73, 91, 212, 217, 186, 64, 124, 33, 206, 16, 115, 72, 219, 114, 190, 193, 113, 61, 118, 84, 80, 158 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.65", "11 0.27", "12 0.33", "15 0.33", "16 0.06", "17 0.66", "18 0.66", "19 0.66", "2 -0.57", "29 0.36", "3 -0.65", "35 0.36", "36 0.36", "37 0.5", "38 0.5", "39 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.9", "8 -0.99" } }, { 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 { 11, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "3 1 2 17 anion", "3 3 4 18 anion", "3 5 6 19 anion" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }