PC-Compounds ::= { { id { id cid 70538941 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 10, 33, 10, 4, 5, 7, 16, 6, 17, 18, 8, 19, 20, 9, 10, 21, 22, 23, 24, 11, 12, 25, 26, 27, 13, 28, 14, 29, 15, 30, 15, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 16, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 9, bottom 10, below 21, 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 }, conformers { { x { { 38854, 10, -4 }, { 17962, 10, -4 }, { 6034, 10, -4 }, { 1309, 10, -3 }, { -8076, 10, -4 }, { 27302, 10, -4 }, { 14146, 10, -4 }, { -18614, 10, -4 }, { 33555, 10, -4 }, { 27221, 10, -4 }, { -25927, 10, -4 }, { -21034, 10, -4 }, { -35662, 10, -4 }, { -30768, 10, -4 }, { -38082, 10, -4 }, { 5044, 10, -4 }, { 6961, 10, -4 }, { 13593, 10, -4 }, { -11412, 10, -4 }, { -7793, 10, -4 }, { 33587, 10, -4 }, { 8719, 10, -4 }, { 23672, 10, -4 }, { 16221, 10, -4 }, { 27724, 10, -4 }, { 34145, 10, -4 }, { 43705, 10, -4 }, { -24117, 10, -4 }, { -15467, 10, -4 }, { -41354, 10, -4 }, { -32665, 10, -4 }, { -45663, 10, -4 }, { 38793, 10, -4 } }, y { { -8753, 10, -4 }, { -16692, 10, -4 }, { 13134, 10, -4 }, { 4737, 10, -4 }, { 17507, 10, -4 }, { -23, 10, -4 }, { 25618, 10, -4 }, { 6783, 10, -4 }, { -7491, 10, -4 }, { -9298, 10, -4 }, { 5689, 10, -4 }, { -2029, 10, -4 }, { -4217, 10, -4 }, { -11936, 10, -4 }, { -1303, 10, -3 }, { 7101, 10, -4 }, { -4056, 10, -4 }, { 10663, 10, -4 }, { 26168, 10, -4 }, { 21085, 10, -4 }, { 864, 10, -3 }, { 31829, 10, -4 }, { 22984, 10, -4 }, { 31733, 10, -4 }, { -1639, 10, -3 }, { -1056, 10, -4 }, { -10821, 10, -4 }, { 12478, 10, -4 }, { -1248, 10, -4 }, { -5074, 10, -4 }, { -18788, 10, -4 }, { -20742, 10, -4 }, { -14856, 10, -4 } }, z { { -1338, 10, -3 }, { -947, 10, -3 }, { -1712, 10, -4 }, { 9222, 10, -4 }, { 2882, 10, -4 }, { 5648, 10, -4 }, { -5377, 10, -4 }, { 1482, 10, -4 }, { 17419, 10, -4 }, { -6391, 10, -4 }, { -10344, 10, -4 }, { 1202, 10, -3 }, { -11634, 10, -4 }, { 10731, 10, -4 }, { -1096, 10, -4 }, { -10822, 10, -4 }, { 11518, 10, -4 }, { 18453, 10, -4 }, { -2996, 10, -4 }, { 13261, 10, -4 }, { 3333, 10, -4 }, { -12589, 10, -4 }, { -10063, 10, -4 }, { 3469, 10, -4 }, { 20041, 10, -4 }, { 26258, 10, -4 }, { 14988, 10, -4 }, { -18636, 10, -4 }, { 2132, 10, -3 }, { -20844, 10, -4 }, { 18941, 10, -4 }, { -2099, 10, -4 }, { -21059, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043456BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 30154, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35784, 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 { "10465860 71 18187088338369363332", "10618630 7 18273497866295593897", "11127187 94 17967812756454798283", "11137873 295 18410575089548844479", "11543360 7 15791736325248028451", "11715629 250 11530485536234052649", "12363563 72 18408318873981375362", "12553582 1 18262244334683580121", "12707595 3 18334296482724088472", "13296908 3 18130504150015305012", "13693222 15 16559026103923523433", "14115302 16 16878215377275321305", "14289901 80 16916777509166744392", "14350558 41 18201997772061151445", "15375358 24 18341033151918358729", "17834072 14 18340473522001076445", "18186145 218 17749656472697545109", "19107657 162 18343579642196445987", "19766037 51 18336564779654883263", "20201158 50 18335133198446510411", "20361792 2 18411420613568909957", "20645477 70 18265608961040539037", "20671657 53 18187076265269262673", "20711985 344 18119810201166136392", "20871999 31 18188216402918669821", "21864079 5 12540958678291691535", "23382010 3 16153717547813555360", "23402539 116 18116163181969682918", "23557571 272 18193543485880567328", "23559900 14 17896017941295804216", "25 1 10809620368493852328", "27216 239 10159400016970978759", "305870 269 9655577370701270828", "3082319 5 15864070961829985323", "449060 23 18411705352652012048", "5262128 65 18335144214868994921", "581208 293 17989197174993100114", "7097593 13 14548742742405279756", "7364860 26 18268713994372624128", "81228 2 18122340177464107008", "81539 233 17825389845549814420", "9882013 296 13470397920439474093" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 72, 10, -1 }, { 197, 10, -2 }, { 142, 10, -2 }, { 55, 10, -2 }, { 1, 10, 0 }, { -2, 10, -2 }, { -371, 10, -2 }, { 92, 10, -2 }, { -56, 10, -2 }, { 14, 10, -2 }, { -53, 10, -2 }, { -47, 10, -2 }, { 37, 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 { 596385, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1748, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 44, 246, 209, 126, 83, 214, 125, 158, 87, 124, 134, 140, 197, 116, 226, 21, 178, 110, 108, 79, 165, 84, 41, 143, 54, 187, 167, 194, 72, 123, 179, 193, 28, 55, 103, 70, 71, 188, 192, 73, 174, 67, 58, 75, 91, 182, 38, 97, 133, 60, 22, 102, 118, 191, 168, 196, 23, 243, 8, 128, 10, 176, 238, 132, 85, 33, 129, 144, 82, 88, 7, 160, 66, 25, 223, 202, 228, 4, 19, 204, 217, 49, 145, 29, 173, 15, 18, 142, 190, 65, 31, 90, 213, 104, 231, 161, 46, 148, 43, 117, 164, 131, 109, 13, 152, 241, 169, 92, 42, 62, 156, 101, 36, 162, 96, 51, 94, 220, 136, 237, 105, 45, 89, 3, 198, 17, 100, 77, 195, 219, 151, 208, 227, 212, 11, 20, 39, 81, 127, 239, 180, 146, 57, 207, 114, 107, 150, 234, 221, 184, 12, 52, 68, 74, 171, 93, 216, 138, 224, 135, 244, 242, 181, 154, 32, 59, 229, 5, 64, 14, 130, 170, 185, 236, 175, 112, 183, 98, 106, 233, 149, 80, 6, 16, 37, 235, 153, 50, 218, 24, 35, 63, 115, 139, 232, 200, 230, 159, 9, 40, 27, 99, 120, 210, 147, 111, 30, 141, 2, 206, 166, 26, 137, 61, 189, 211, 56, 203, 177, 201, 47, 163, 69, 157, 76, 119, 155, 205, 199, 48, 78, 225, 95, 53, 122, 240, 86, 34, 215, 245, 121, 222, 186, 172, 247, 113 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.65", "10 0.66", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.57", "28 0.15", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.5", "5 0.14", "6 0.06", "8 -0.14" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 7 hydrophobe", "1 9 hydrophobe", "3 1 2 10 anion", "4 3 4 5 6 hydrophobe", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 } } }