PC-Compounds ::= { { id { id cid 9651 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 6, 11, 14, 39, 17, 21, 12, 15, 20, 6, 7, 8, 10, 9, 22, 11, 13, 12, 23, 24, 14, 25, 26, 16, 27, 17, 28, 29, 15, 18, 16, 30, 31, 32, 33, 19, 19, 34, 35, 36, 37, 38, 40, 41, 42 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 16, bottom 9, below 30, parity counterclockwise, 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, 40, 41, 42 }, conformers { { x { { -16725, 10, -4 }, { -32431, 10, -4 }, { -22389, 10, -4 }, { 34833, 10, -4 }, { 3678, 10, -4 }, { -84, 10, -2 }, { 4182, 10, -4 }, { 16207, 10, -4 }, { -16812, 10, -4 }, { 596, 10, -4 }, { -7865, 10, -4 }, { 29436, 10, -4 }, { 14218, 10, -4 }, { -21379, 10, -4 }, { 27203, 10, -4 }, { -10603, 10, -4 }, { -10551, 10, -4 }, { 11629, 10, -4 }, { -611, 10, -4 }, { 38691, 10, -4 }, { -32908, 10, -4 }, { -4986, 10, -4 }, { 14477, 10, -4 }, { 17548, 10, -4 }, { -2563, 10, -3 }, { -10844, 10, -4 }, { 78, 10, -2 }, { 36984, 10, -4 }, { 2859, 10, -3 }, { -24801, 10, -4 }, { 25207, 10, -4 }, { 33765, 10, -4 }, { -12039, 10, -4 }, { 19126, 10, -4 }, { -2265, 10, -4 }, { 30156, 10, -4 }, { 44091, 10, -4 }, { 45555, 10, -4 }, { -3543, 10, -3 }, { -35481, 10, -4 }, { -29973, 10, -4 }, { -41694, 10, -4 } }, y { { 324, 10, -4 }, { -19103, 10, -4 }, { 28183, 10, -4 }, { -2391, 10, -4 }, { -1109, 10, -3 }, { -11236, 10, -4 }, { 3718, 10, -4 }, { -16815, 10, -4 }, { -24007, 10, -4 }, { -18334, 10, -4 }, { 9391, 10, -4 }, { -15775, 10, -4 }, { 11578, 10, -4 }, { -27293, 10, -4 }, { 5769, 10, -4 }, { -25335, 10, -4 }, { 22862, 10, -4 }, { 25331, 10, -4 }, { 30899, 10, -4 }, { 4715, 10, -4 }, { 2861, 10, -3 }, { -10039, 10, -4 }, { -27462, 10, -4 }, { -12097, 10, -4 }, { -22881, 10, -4 }, { -32361, 10, -4 }, { -17588, 10, -4 }, { -21497, 10, -4 }, { -21063, 10, -4 }, { -37701, 10, -4 }, { 35, 10, -4 }, { 13933, 10, -4 }, { -29892, 10, -4 }, { 31897, 10, -4 }, { 41572, 10, -4 }, { 7407, 10, -4 }, { 13917, 10, -4 }, { -1363, 10, -4 }, { -21943, 10, -4 }, { 18498, 10, -4 }, { 34751, 10, -4 }, { 33108, 10, -4 } }, z { { 9003, 10, -4 }, { -6935, 10, -4 }, { 631, 10, -3 }, { -1336, 10, -4 }, { 1847, 10, -4 }, { 11761, 10, -4 }, { -312, 10, -4 }, { 8795, 10, -4 }, { 11012, 10, -4 }, { -11121, 10, -4 }, { 3755, 10, -4 }, { 104, 10, -3 }, { -5844, 10, -4 }, { -3227, 10, -4 }, { -10803, 10, -4 }, { -134, 10, -2 }, { 2377, 10, -4 }, { -7213, 10, -4 }, { -3146, 10, -4 }, { 10789, 10, -4 }, { -3354, 10, -4 }, { 22153, 10, -4 }, { 10911, 10, -4 }, { 1862, 10, -3 }, { 17436, 10, -4 }, { 14883, 10, -4 }, { -19229, 10, -4 }, { 6602, 10, -4 }, { -8531, 10, -4 }, { -3447, 10, -4 }, { -19948, 10, -4 }, { -14107, 10, -4 }, { -2316, 10, -3 }, { -11576, 10, -4 }, { -439, 10, -3 }, { 17094, 10, -4 }, { 8286, 10, -4 }, { 16789, 10, -4 }, { -15742, 10, -4 }, { -6665, 10, -4 }, { -11926, 10, -4 }, { 1348, 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 "000025B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 722539, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 46079, 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 { "104564 63 18338807804839774846", "10871710 139 18191323756455780332", "10967382 1 17903081031787568224", "11578080 2 17559667528721767305", "116883 192 18340771541101952423", "12011746 2 17757842121785701702", "12035758 1 17621047460621736746", "12553582 1 18120953942598923370", "12788726 201 18336265759752521336", "13004483 165 18268124600600752658", "13140716 1 18122074349105483761", "13965767 371 17841472285684675026", "14790565 3 16965793983011765937", "16752209 62 18411146852479914302", "16945 1 18262817253356361066", "17492 54 18262228903256761757", "19591789 44 17833552297255380183", "20511035 2 18045799891994289842", "21041028 32 18192152818002862667", "21197605 99 18265920024653893297", "21524375 3 17905327329927365610", "22112679 90 17984436396834571514", "22182313 1 18051719666850998523", "2334 1 17762071229678807241", "23388829 49 18194680591119221104", "23419403 2 17541612474273621180", "23557571 272 18343863329687943114", "23559900 14 18269284474468592036", "238 59 17036388706307640484", "2748010 2 17904509331888853265", "3060560 45 17689717458964545903", "34934 24 18335984246110516480", "352729 6 18194975036459426281", "6338986 31 18196369445079422926", "6438718 38 18131354107243012295", "81228 2 18408882949374386530", "84936 31 16261204395605740606" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40958, 10, -2 }, { 469, 10, -2 }, { 419, 10, -2 }, { 117, 10, -2 }, { 21, 10, -1 }, { 174, 10, -2 }, { -3, 10, -2 }, { -1, 10, -2 }, { 24, 10, -2 }, { -339, 10, -2 }, { -49, 10, -2 }, { 4, 10, -2 }, { -46, 10, -2 }, { -53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 899375, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2185, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.36", "10 -0.29", "11 0.08", "12 0.27", "13 -0.14", "14 0.42", "15 0.41", "16 -0.29", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.27", "21 0.28", "27 0.15", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "39 0.4", "4 -0.81", "5 0.28", "6 0.28", "7 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 24, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "5 1 5 6 7 11 rings", "6 5 6 9 10 14 16 rings", "6 7 11 13 17 18 19 rings", "7 4 5 7 8 12 13 15 rings" } } }, count { heavy-atom 21, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }