PC-Compound ::= { id { id cid 539740 }, 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, 45, 46, 47, 48, 49 }, element { o, o, n, n, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 4, 18, 5, 15, 41, 17, 9, 10, 11, 9, 12, 13, 26, 10, 12, 14, 27, 11, 13, 14, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 16, 17, 18, 20, 19, 42, 43, 44, 21, 22, 23, 45, 24, 46, 25, 47, 25, 48, 49 }, order { double, single, single, single, 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, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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, 45, 46, 47, 48, 49 }, conformers { { x { { -383, 10, -4 }, { 40327, 10, -4 }, { -1769, 10, -4 }, { 40832, 10, -4 }, { -16108, 10, -4 }, { -36132, 10, -4 }, { -38508, 10, -4 }, { -35263, 10, -4 }, { -20887, 10, -4 }, { -23253, 10, -4 }, { -20021, 10, -4 }, { -43036, 10, -4 }, { -39808, 10, -4 }, { -4217, 10, -3 }, { 5124, 10, -4 }, { 19695, 10, -4 }, { 28169, 10, -4 }, { 27466, 10, -4 }, { 25169, 10, -4 }, { 2491, 10, -3 }, { 24907, 10, -4 }, { 21774, 10, -4 }, { 21748, 10, -4 }, { 18615, 10, -4 }, { 18601, 10, -4 }, { -39402, 10, -4 }, { -43471, 10, -4 }, { -3793, 10, -3 }, { -1812, 10, -3 }, { -15858, 10, -4 }, { -2031, 10, -3 }, { -20551, 10, -4 }, { -14991, 10, -4 }, { -16928, 10, -4 }, { -53928, 10, -4 }, { -4062, 10, -3 }, { -35068, 10, -4 }, { -50643, 10, -4 }, { -53047, 10, -4 }, { -39132, 10, -4 }, { 2932, 10, -4 }, { 22903, 10, -4 }, { 16762, 10, -4 }, { 33965, 10, -4 }, { 27327, 10, -4 }, { 21768, 10, -4 }, { 2173, 10, -3 }, { 16165, 10, -4 }, { 16136, 10, -4 } }, y { { 23, 10, -1 }, { 20544, 10, -4 }, { 3012, 10, -4 }, { 6657, 10, -4 }, { 1642, 10, -4 }, { -12865, 10, -4 }, { 12228, 10, -4 }, { -32, 10, -3 }, { -11358, 10, -4 }, { 13633, 10, -4 }, { 1136, 10, -4 }, { -799, 10, -4 }, { -13283, 10, -4 }, { 11682, 10, -4 }, { 13858, 10, -4 }, { 1362, 10, -3 }, { 2752, 10, -4 }, { 24574, 10, -4 }, { 39087, 10, -4 }, { -11257, 10, -4 }, { -17848, 10, -4 }, { -18167, 10, -4 }, { -3142, 10, -3 }, { -3174, 10, -3 }, { -38367, 10, -4 }, { -22115, 10, -4 }, { 20779, 10, -4 }, { -679, 10, -4 }, { -11304, 10, -4 }, { -20053, 10, -4 }, { 23217, 10, -4 }, { 1422, 10, -3 }, { -7297, 10, -4 }, { 10101, 10, -4 }, { -1838, 10, -4 }, { -475, 10, -4 }, { -21943, 10, -4 }, { -14542, 10, -4 }, { 10866, 10, -4 }, { 2099, 10, -3 }, { -3515, 10, -4 }, { 42521, 10, -4 }, { 41737, 10, -4 }, { 44558, 10, -4 }, { -12571, 10, -4 }, { -1316, 10, -3 }, { -36579, 10, -4 }, { -3715, 10, -3 }, { -48934, 10, -4 } }, z { { -8294, 10, -4 }, { 2515, 10, -4 }, { 3111, 10, -4 }, { 2398, 10, -4 }, { 1787, 10, -4 }, { 722, 10, -3 }, { 6994, 10, -4 }, { -14633, 10, -4 }, { 8632, 10, -4 }, { 8406, 10, -4 }, { -13141, 10, -4 }, { 138, 10, -2 }, { -771, 10, -3 }, { -7936, 10, -4 }, { -217, 10, -3 }, { -268, 10, -4 }, { 695, 10, -4 }, { 89, 10, -3 }, { 778, 10, -4 }, { 81, 10, -4 }, { -12191, 10, -4 }, { 11763, 10, -4 }, { -12786, 10, -4 }, { 11167, 10, -4 }, { -1108, 10, -4 }, { 12097, 10, -4 }, { 11718, 10, -4 }, { -25254, 10, -4 }, { 19258, 10, -4 }, { 4194, 10, -4 }, { 4011, 10, -4 }, { 19035, 10, -4 }, { -18062, 10, -4 }, { -18607, 10, -4 }, { 13026, 10, -4 }, { 24495, 10, -4 }, { -12492, 10, -4 }, { -8863, 10, -4 }, { -9094, 10, -4 }, { -12881, 10, -4 }, { 9223, 10, -4 }, { -9361, 10, -4 }, { 7266, 10, -4 }, { 4318, 10, -4 }, { -21385, 10, -4 }, { 21416, 10, -4 }, { -22344, 10, -4 }, { 2026, 10, -3 }, { -1571, 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 "00083C5C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 639271, 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 { 58207, 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 { "10074138 170 17404265966004722688", "10616163 171 18339924943034809163", "11370993 70 18265892647498308144", "11421498 54 17632026311604418506", "11578080 2 17314784097251701084", "12107183 9 17767415582508809617", "12156800 1 14083556767205775922", "12553582 1 18050291362339078438", "12633257 1 18188197715774492882", "12707595 3 18192153702486784567", "12788726 201 17471584226365660042", "13140716 1 18265051508513621752", "13224815 77 18272651246885132519", "13533116 47 18272649026930255523", "13583140 156 18412265051874645277", "138480 1 18194684770101742826", "14223421 5 18410014316690362965", "14790565 3 18265059201112045220", "14844126 61 16893414777274383530", "14866123 147 16682039134047583883", "15338160 23 16830628832560807928", "15635459 17 18334298651730415931", "17138139 8 17124203856871209351", "17492 89 18342459214679948927", "17818456 19 17343228420181645529", "19930381 70 18409452496629761003", "20645477 70 18411409601272555423", "21133410 32 16232299566832524010", "21197605 99 17833000716434898179", "21285901 2 17677593329324455741", "21421861 104 18340213968521640344", "22182313 1 17749106686976868599", "22393880 68 18412265051389037118", "2255824 54 18411982477175102212", "23184049 29 17904197032227154242", "23557571 272 16660353771408668197", "23559900 14 18411976931987233904", "238 59 18339928211620829970", "283562 15 16463605314294911480", "3117164 225 18051440404294461129", "4280585 95 18053386501052600454", "463206 1 17765708410408400543", "474 4 18339358664460524128", "633830 44 18057901309884944580", "6443956 14 18338242570338629620", "6669772 16 18339927121543168654", "7097593 13 18270971128577642345", "7364860 26 18412831252880529922", "7399639 24 18116992398072635325", "8272917 22 18413392029200801885", "9709674 26 18409735066644050171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49279, 10, -2 }, { 845, 10, -2 }, { 411, 10, -2 }, { 127, 10, -2 }, { 524, 10, -2 }, { 48, 10, -2 }, { -13, 10, -2 }, { -79, 10, -2 }, { 26, 10, -2 }, { -567, 10, -2 }, { -3, 10, -2 }, { 72, 10, -2 }, { 54, 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 { 1098563, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2568, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 6, 1, 5, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "22", "1 -0.57", "15 0.72", "16 -0.09", "17 0.23", "18 -0.04", "19 0.18", "2 -0.02", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.73", "4 -0.41", "41 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.3" } }, { 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 { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 1 acceptor", "1 3 donor", "1 4 acceptor", "5 2 4 16 17 18 rings", "6 20 21 22 23 24 25 rings", "6 5 6 7 9 10 12 rings", "6 5 6 8 9 11 13 rings", "6 5 7 8 10 11 14 rings", "6 6 7 8 12 13 14 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }