PC-Compounds ::= { { id { id cid 56588741 }, 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 }, element { br, cl, s, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25 }, aid2 { 26, 19, 12, 14, 9, 11, 12, 7, 12, 28, 8, 10, 27, 9, 14, 13, 16, 17, 15, 29, 30, 31, 32, 33, 18, 21, 22, 19, 34, 20, 35, 36, 37, 38, 23, 23, 39, 24, 40, 25, 41, 42, 26, 43, 26, 44 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 10, below 27, 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, 40, 41, 42, 43, 44 }, conformers { { x { { -53466, 10, -4 }, { -705, 10, -4 }, { -531, 10, -3 }, { 24963, 10, -4 }, { -3943, 10, -4 }, { 15163, 10, -4 }, { 22745, 10, -4 }, { 1637, 10, -3 }, { 375, 10, -3 }, { 23847, 10, -4 }, { -18233, 10, -4 }, { 1967, 10, -4 }, { -2718, 10, -4 }, { 2497, 10, -3 }, { -26784, 10, -4 }, { 12395, 10, -4 }, { 36325, 10, -4 }, { 33621, 10, -4 }, { 13421, 10, -4 }, { 37353, 10, -4 }, { -3865, 10, -3 }, { -22868, 10, -4 }, { 25901, 10, -4 }, { -46604, 10, -4 }, { -30821, 10, -4 }, { -42689, 10, -4 }, { 32626, 10, -4 }, { 19606, 10, -4 }, { -21804, 10, -4 }, { -19836, 10, -4 }, { -1176, 10, -3 }, { 3841, 10, -4 }, { -5084, 10, -4 }, { 276, 10, -3 }, { 45338, 10, -4 }, { 31152, 10, -4 }, { 31998, 10, -4 }, { 44125, 10, -4 }, { 4707, 10, -3 }, { -4181, 10, -3 }, { -14191, 10, -4 }, { 26853, 10, -4 }, { -55822, 10, -4 }, { -27778, 10, -4 } }, y { { -26012, 10, -4 }, { -37755, 10, -4 }, { 13504, 10, -4 }, { 6784, 10, -4 }, { 17827, 10, -4 }, { 9775, 10, -4 }, { 7439, 10, -4 }, { 14563, 10, -4 }, { 19351, 10, -4 }, { -7272, 10, -4 }, { 21432, 10, -4 }, { 1369, 10, -3 }, { 26617, 10, -4 }, { 15678, 10, -4 }, { 9906, 10, -4 }, { -14776, 10, -4 }, { -13493, 10, -4 }, { 27902, 10, -4 }, { -28501, 10, -4 }, { -27217, 10, -4 }, { 12279, 10, -4 }, { -3176, 10, -4 }, { -34722, 10, -4 }, { 1572, 10, -4 }, { -13884, 10, -4 }, { -11511, 10, -4 }, { 11807, 10, -4 }, { 7225, 10, -4 }, { 24573, 10, -4 }, { 30248, 10, -4 }, { 21487, 10, -4 }, { 27211, 10, -4 }, { 3696, 10, -3 }, { -10015, 10, -4 }, { -7783, 10, -4 }, { 33123, 10, -4 }, { 34747, 10, -4 }, { 24881, 10, -4 }, { -3206, 10, -3 }, { 22426, 10, -4 }, { -5505, 10, -4 }, { -45407, 10, -4 }, { 3594, 10, -4 }, { -24008, 10, -4 } }, z { { 11102, 10, -4 }, { 3793, 10, -4 }, { -3488, 10, -3 }, { 25084, 10, -4 }, { -7516, 10, -4 }, { -19058, 10, -4 }, { -6907, 10, -4 }, { 4679, 10, -4 }, { 4261, 10, -4 }, { -4462, 10, -4 }, { -7012, 10, -4 }, { -19659, 10, -4 }, { 15862, 10, -4 }, { 16625, 10, -4 }, { -2605, 10, -4 }, { -1791, 10, -4 }, { -4861, 10, -4 }, { 17885, 10, -4 }, { 48, 10, -3 }, { -2588, 10, -4 }, { 4333, 10, -4 }, { -5456, 10, -4 }, { 8, 10, -3 }, { 8416, 10, -4 }, { -1371, 10, -4 }, { 5564, 10, -4 }, { -8826, 10, -4 }, { -2783, 10, -3 }, { -16865, 10, -4 }, { -739, 10, -4 }, { 19271, 10, -4 }, { 24604, 10, -4 }, { 13153, 10, -4 }, { -979, 10, -4 }, { -6924, 10, -4 }, { 27165, 10, -4 }, { 951, 10, -3 }, { 17933, 10, -4 }, { -2896, 10, -4 }, { 6603, 10, -4 }, { -11449, 10, -4 }, { 1833, 10, -4 }, { 1381, 10, -3 }, { -3874, 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 "035F79C500000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 788658, 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 { 35522, 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 { "10064457 181 18267308805484473590", "11578080 2 18189609437292200020", "12035758 1 18270945939359154602", "12156800 1 12696424408147620791", "12403259 327 17985835830656254717", "12506688 2 18195809565922090798", "12633257 1 17489594424591759681", "12788726 201 16544660666958709392", "12892183 10 18201441423889533601", "12969540 37 18409166571866776682", "13140716 1 18341334396935462187", "13533116 47 18342176657703113235", "13583140 156 18130212809768364557", "14142880 1 10846168774830057704", "14178342 30 18410009979221890929", "14787075 74 18343864403582618182", "14863182 85 18191314981367738615", "15664445 248 17167869659698121141", "17492 54 17097240391557727446", "1813 80 17458064876461885029", "1979834 28 18193003831850943467", "20775530 9 18334863766674635947", "21304303 282 14793922174795832349", "21756936 100 17268612610705580864", "23419403 2 18193535810483495460", "23559900 14 18334856074182344373", "3052486 1 17688033428157827798", "35225 105 17196817769327135482", "392239 28 18200585900726635082", "427121 178 17986679387701753856", "469060 322 17679884612836133678", "6287921 2 18411139181615920059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5309, 10, -1 }, { 806, 10, -2 }, { 441, 10, -2 }, { 215, 10, -2 }, { 939, 10, -2 }, { 341, 10, -2 }, { -116, 10, -2 }, { 433, 10, -2 }, { 34, 10, -1 }, { -2, 10, 0 }, { 84, 10, -2 }, { -91, 10, -2 }, { -205, 10, -2 }, { 194, 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 { 1107357, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3101, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 4, 37, 21, 20, 39, 32, 38, 34, 22, 27, 19, 29, 8, 26, 17, 31, 15, 23, 1, 33, 28, 11, 9, 30, 2, 12, 14, 24, 18, 25, 13, 35, 3, 10, 7, 6, 36, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.11", "10 -0.14", "11 0.44", "12 0.5", "13 0.14", "14 0.49", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.06", "19 0.18", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.11", "28 0.37", "3 -0.38", "34 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.47", "6 -0.73", "7 0.58", "8 -0.12", "9 -0.03" } }, { 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 { 46, 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 { "7", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 10 16 17 19 20 23 rings", "6 15 21 22 24 25 26 rings", "6 5 6 7 8 9 12 rings" } } }, count { heavy-atom 26, 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 10 } } }