PC-Compounds ::= { { id { id cid 65279999 }, 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 }, element { s, 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, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 4, 9, 5, 8, 22, 9, 15, 15, 6, 7, 19, 9, 20, 21, 10, 11, 12, 23, 24, 13, 25, 14, 26, 27, 28, 29, 16, 30, 16, 31, 17, 34, 18, 32, 33, 35, 36, 37 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 19, 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 }, conformers { { x { { -18219, 10, -4 }, { 2344, 10, -3 }, { -21917, 10, -4 }, { -33001, 10, -4 }, { 11021, 10, -4 }, { 675, 10, -4 }, { 13691, 10, -4 }, { 30593, 10, -4 }, { -12958, 10, -4 }, { 6002, 10, -4 }, { 23879, 10, -4 }, { 43293, 10, -4 }, { 8501, 10, -4 }, { 2638, 10, -3 }, { -3291, 10, -3 }, { 18692, 10, -4 }, { -44626, 10, -4 }, { -42536, 10, -4 }, { 6639, 10, -4 }, { -615, 10, -4 }, { 44, 10, -2 }, { 21141, 10, -4 }, { 24368, 10, -4 }, { 33398, 10, -4 }, { -1935, 10, -4 }, { 29925, 10, -4 }, { 48589, 10, -4 }, { 41055, 10, -4 }, { 50058, 10, -4 }, { 2519, 10, -4 }, { 34284, 10, -4 }, { -46885, 10, -4 }, { -53497, 10, -4 }, { 20633, 10, -4 }, { -40541, 10, -4 }, { -51472, 10, -4 }, { -34052, 10, -4 } }, y { { -6425, 10, -4 }, { 17778, 10, -4 }, { 12142, 10, -4 }, { -6686, 10, -4 }, { 10162, 10, -4 }, { 13581, 10, -4 }, { -4429, 10, -4 }, { 19963, 10, -4 }, { 7618, 10, -4 }, { -12028, 10, -4 }, { -10474, 10, -4 }, { 27973, 10, -4 }, { -25674, 10, -4 }, { -24119, 10, -4 }, { 3754, 10, -4 }, { -3172, 10, -3 }, { 6427, 10, -4 }, { 2157, 10, -4 }, { 13906, 10, -4 }, { 2447, 10, -3 }, { 10297, 10, -4 }, { 26825, 10, -4 }, { 25475, 10, -4 }, { 10463, 10, -4 }, { -7466, 10, -4 }, { -4884, 10, -4 }, { 29502, 10, -4 }, { 37821, 10, -4 }, { 22749, 10, -4 }, { -3159, 10, -3 }, { -28839, 10, -4 }, { 17156, 10, -4 }, { 1315, 10, -4 }, { -42346, 10, -4 }, { -8591, 10, -4 }, { 4382, 10, -4 }, { 7452, 10, -4 } }, z { { -17749, 10, -4 }, { -352, 10, -3 }, { -907, 10, -4 }, { -9908, 10, -4 }, { -958, 10, -4 }, { -12067, 10, -4 }, { 598, 10, -4 }, { 8887, 10, -4 }, { -9403, 10, -4 }, { 9412, 10, -4 }, { -6763, 10, -4 }, { 6565, 10, -4 }, { 10866, 10, -4 }, { -531, 10, -3 }, { -1621, 10, -4 }, { 3504, 10, -4 }, { 6896, 10, -4 }, { 21477, 10, -4 }, { 8419, 10, -4 }, { -12699, 10, -4 }, { -21861, 10, -4 }, { -763, 10, -3 }, { 16043, 10, -4 }, { 13576, 10, -4 }, { 1527, 10, -3 }, { -13851, 10, -4 }, { 16024, 10, -4 }, { 2328, 10, -4 }, { -284, 10, -4 }, { 17734, 10, -4 }, { -11073, 10, -4 }, { 6654, 10, -4 }, { 2959, 10, -4 }, { 4628, 10, -4 }, { 22154, 10, -4 }, { 2739, 10, -3 }, { 25943, 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 "03E417FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 212991, 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 { 35521, 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 { "10382601 240 18410854360843413380", "12035758 1 18408037417070718714", "12553582 1 18122898737844738455", "12596602 18 17987816189063918923", "12788726 201 16535649056540550610", "12892183 10 18338533984191475433", "13032168 30 17910942870907654463", "13140716 1 18334572477570878274", "13533116 47 18337121068936896585", "13583140 156 18341618170273765681", "14178342 30 18263648535960743813", "14957384 54 17843417180659041425", "15375462 189 18265897951682899702", "15527383 91 18264779765837734649", "1813 80 17700424576532494062", "18785283 64 18334858338188888576", "201361 129 18201998858550993672", "204376 136 18190735526018925252", "20603629 256 18340211803826312195", "20645477 70 18337094680183056975", "21041028 32 18197499515473531984", "21524375 3 18194382614973312596", "21618674 53 17917717958499835301", "22224240 67 18265610073105233577", "2255824 54 18412542081190796550", "23419403 2 14568792392561821148", "23493267 7 16415205627802970637", "23557571 272 16660913371113629557", "23598291 2 18060413599643973653", "2748010 2 18115601468487132530", "458136 41 18409732893606791632", "474 4 18268988855104934696", "57100710 210 14635136975863492921", "6049 1 17896035443171302485", "633830 44 18058448871376817308", "7364860 26 18341603785731634150", "81228 2 16757161097463186720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35934, 10, -2 }, { 742, 10, -2 }, { 321, 10, -2 }, { 154, 10, -2 }, { 535, 10, -2 }, { 111, 10, -2 }, { 16, 10, -2 }, { -364, 10, -2 }, { 269, 10, -2 }, { -51, 10, -1 }, { 71, 10, -2 }, { 14, 10, -1 }, { 9, 10, -2 }, { 27, 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 { 726599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2122, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 45, 44, 61, 62, 55, 3, 47, 23, 71, 12, 73, 46, 74, 76, 63, 28, 36, 78, 38, 4, 49, 66, 75, 67, 70, 53, 43, 10, 27, 59, 60, 37, 41, 39, 65, 52, 54, 30, 5, 56, 58, 35, 17, 29, 6, 9, 20, 13, 15, 51, 77, 16, 48, 72, 7, 24, 50, 8, 57, 22, 18, 33, 2, 68, 64, 32, 31, 14, 26, 42, 11, 21, 40, 69, 25, 34, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 0.18", "10 -0.15", "11 -0.15", "13 -0.15", "14 -0.15", "15 0.34", "16 -0.15", "17 0.18", "2 -0.9", "22 0.36", "25 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.15", "4 -0.51", "5 0.41", "6 0.18", "7 -0.14", "8 0.27", "9 0.2" } }, { 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 { 6, 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 18 hydrophobe", "1 2 cation", "1 2 donor", "1 3 acceptor", "3 3 4 15 cation", "5 1 3 4 9 15 rings", "6 7 10 11 13 14 16 rings" } } }, count { heavy-atom 18, 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 3 } } }