PC-Compound ::= { id { id cid 4163030 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 5, 16, 16, 24, 39, 25, 40, 6, 26, 7, 8, 9, 10, 11, 12, 14, 13, 15, 16, 17, 18, 27, 20, 28, 21, 29, 22, 30, 23, 31, 19, 32, 19, 33, 34, 24, 35, 25, 36, 24, 37, 25, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, 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 }, conformers { { x { { 16888, 10, -4 }, { 32516, 10, -4 }, { 25011, 10, -4 }, { -57144, 10, -4 }, { 2486, 10, -4 }, { -478, 10, -4 }, { 4914, 10, -4 }, { 6495, 10, -4 }, { -16005, 10, -4 }, { 15731, 10, -4 }, { -422, 10, -4 }, { 3358, 10, -4 }, { -21417, 10, -4 }, { 15794, 10, -4 }, { -24321, 10, -4 }, { 2226, 10, -3 }, { 20858, 10, -4 }, { 4701, 10, -4 }, { 15283, 10, -4 }, { 9593, 10, -4 }, { -35261, 10, -4 }, { 22031, 10, -4 }, { -38166, 10, -4 }, { 18931, 10, -4 }, { -43636, 10, -4 }, { 385, 10, -4 }, { -8586, 10, -4 }, { -3935, 10, -4 }, { -15239, 10, -4 }, { 18582, 10, -4 }, { -20403, 10, -4 }, { 29226, 10, -4 }, { 432, 10, -4 }, { 19266, 10, -4 }, { 7123, 10, -4 }, { -39398, 10, -4 }, { 29284, 10, -4 }, { -4464, 10, -3 }, { 31156, 10, -4 }, { -59161, 10, -4 } }, y { { -5809, 10, -4 }, { -21997, 10, -4 }, { 47909, 10, -4 }, { 2289, 10, -4 }, { -4556, 10, -4 }, { -1488, 10, -4 }, { -13393, 10, -4 }, { 12021, 10, -4 }, { -455, 10, -4 }, { -20748, 10, -4 }, { -17203, 10, -4 }, { 23461, 10, -4 }, { 8265, 10, -4 }, { 12519, 10, -4 }, { -8264, 10, -4 }, { -16603, 10, -4 }, { -31765, 10, -4 }, { -28187, 10, -4 }, { -35487, 10, -4 }, { 35545, 10, -4 }, { 9188, 10, -4 }, { 24602, 10, -4 }, { -7343, 10, -4 }, { 36115, 10, -4 }, { 1384, 10, -4 }, { 3361, 10, -4 }, { -11711, 10, -4 }, { 23297, 10, -4 }, { 14296, 10, -4 }, { 3919, 10, -4 }, { -15311, 10, -4 }, { -37507, 10, -4 }, { -31014, 10, -4 }, { -44017, 10, -4 }, { 44484, 10, -4 }, { 15978, 10, -4 }, { 24921, 10, -4 }, { -13479, 10, -4 }, { 46473, 10, -4 }, { 8796, 10, -4 } }, z { { 20539, 10, -4 }, { 18149, 10, -4 }, { -8137, 10, -4 }, { -1314, 10, -4 }, { 1886, 10, -3 }, { 4569, 10, -4 }, { -3565, 10, -4 }, { 1094, 10, -4 }, { 2956, 10, -4 }, { 1553, 10, -4 }, { -16012, 10, -4 }, { 8352, 10, -4 }, { -6445, 10, -4 }, { -9235, 10, -4 }, { 10934, 10, -4 }, { 14192, 10, -4 }, { -5414, 10, -4 }, { -22944, 10, -4 }, { -17625, 10, -4 }, { 5242, 10, -4 }, { -7882, 10, -4 }, { -12346, 10, -4 }, { 9497, 10, -4 }, { -5106, 10, -4 }, { 89, 10, -4 }, { 2491, 10, -3 }, { -20594, 10, -4 }, { 164, 10, -2 }, { -13026, 10, -4 }, { -15209, 10, -4 }, { 18209, 10, -4 }, { -153, 10, -3 }, { -32523, 10, -4 }, { -23041, 10, -4 }, { 10902, 10, -4 }, { -15289, 10, -4 }, { -20432, 10, -4 }, { 15701, 10, -4 }, { -15539, 10, -4 }, { -8257, 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 "003F85D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 92876, 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 { 35548, 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 { "107951 10 17537179290840478812", "11101153 10 17979100205856833302", "11244481 83 18113335301912656503", "11421498 54 17199989749215875075", "11488393 25 18053416397618308031", "11578080 2 17056404293642215104", "116883 192 17837496245717615317", "12730499 353 18265347277631921993", "12788726 201 17398407324868115119", "13134695 92 18262781983026955901", "133893 2 18189359929498207545", "13681431 1 18339369547807256449", "13911987 19 17978271311063732950", "14004458 79 17543640729254619374", "14022347 108 17759534270175431395", "14840074 17 18341034264984762810", "14863182 85 17561360660728118159", "14955137 171 18412824703129321690", "15463212 79 17616241928671647536", "15664445 248 18193281792927025747", "16945 1 18187922932161364440", "17357779 13 17624962842743964639", "17980427 23 18196062599604573739", "1813 80 18124884460492500635", "20600515 1 17608361350972538118", "20642791 13 17981873152063227169", "20905425 154 18187647976913789517", "21285901 2 17480279194340264021", "21304303 282 17334185310293645076", "21452121 199 18197505021473775999", "21524375 3 17977392951069427873", "21756936 100 17248645504977355276", "23419403 2 17605528038493928476", "23557571 272 17833824972050083118", "23558518 356 16897920068823546689", "23559900 14 18411423878319087391", "238 59 18339913918201634781", "3052486 1 17325493198661950565", "3060560 45 18271530895954853853", "3298306 158 18190191263816258348", "3729539 64 17980519850986755836", "38695281 34 18341334512730890860", "394222 165 18264210381712405992", "484985 159 15544942299352361092", "497634 4 16088092943434741914", "5845 1 15321444699338189988", "59554788 62 17627475321319134990", "6669772 16 18126864913057597100", "68419 9 17621571222960629082", "7364860 26 18408039632525003529", "81228 2 17619636778306812545", "9841814 1 18261117309949032211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48603, 10, -2 }, { 583, 10, -2 }, { 508, 10, -2 }, { 182, 10, -2 }, { 1046, 10, -2 }, { 409, 10, -2 }, { -18, 10, -2 }, { -63, 10, -2 }, { -42, 10, -2 }, { -661, 10, -2 }, { 226, 10, -2 }, { -109, 10, -2 }, { -118, 10, -2 }, { -39, 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 { 1087475, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2542, 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, 2, 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 { "40", "1 -0.05", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.63", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.53", "40 0.45", "5 -0.73", "6 0.7", "7 -0.14", "8 -0.14", "9 -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 { 26, 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 { "7", "1 2 acceptor", "1 3 donor", "1 4 donor", "6 1 5 6 7 10 16 rings", "6 7 10 11 17 18 19 rings", "6 8 12 14 20 22 24 rings", "6 9 13 15 21 23 25 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 3 } }