PC-Compounds ::= { { id { id cid 5771498 }, 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 { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 12, 11, 16, 5, 16, 36, 18, 37, 7, 8, 14, 15, 11, 25, 26, 12, 27, 28, 10, 11, 12, 13, 17, 29, 16, 18, 30, 31, 32, 33, 34, 35, 19, 20, 21, 22, 38, 23, 39, 40, 41, 42, 24, 43, 24, 44 }, order { single, double, single, double, 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, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 13, bottom 17, below 29, 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 { { 4626, 10, -3 }, { -7687, 10, -4 }, { -15241, 10, -4 }, { -178, 10, -4 }, { 10682, 10, -4 }, { -37802, 10, -4 }, { -31498, 10, -4 }, { -27292, 10, -4 }, { -9999, 10, -4 }, { 3526, 10, -4 }, { -18061, 10, -4 }, { -14488, 10, -4 }, { 5271, 10, -4 }, { -43037, 10, -4 }, { -49717, 10, -4 }, { -4545, 10, -4 }, { 15063, 10, -4 }, { 14102, 10, -4 }, { 26629, 10, -4 }, { 13946, 10, -4 }, { 2626, 10, -3 }, { 37185, 10, -4 }, { 245, 10, -2 }, { 36121, 10, -4 }, { -38496, 10, -4 }, { -30117, 10, -4 }, { -2464, 10, -3 }, { -3123, 10, -3 }, { 3324, 10, -4 }, { -47576, 10, -4 }, { -35112, 10, -4 }, { -50694, 10, -4 }, { -57371, 10, -4 }, { -46562, 10, -4 }, { -54419, 10, -4 }, { -5085, 10, -4 }, { 17018, 10, -4 }, { 27525, 10, -4 }, { 5176, 10, -4 }, { 25138, 10, -4 }, { 2812, 10, -3 }, { 35044, 10, -4 }, { 46206, 10, -4 }, { 23699, 10, -4 } }, y { { -28873, 10, -4 }, { -2117, 10, -3 }, { 17761, 10, -4 }, { 36439, 10, -4 }, { 38792, 10, -4 }, { -10442, 10, -4 }, { -66, 10, -4 }, { -21065, 10, -4 }, { -1708, 10, -4 }, { 3536, 10, -4 }, { 5204, 10, -4 }, { -15021, 10, -4 }, { 17631, 10, -4 }, { -3683, 10, -4 }, { -17162, 10, -4 }, { 23732, 10, -4 }, { -5213, 10, -4 }, { 27631, 10, -4 }, { -6173, 10, -4 }, { -12182, 10, -4 }, { 27595, 10, -4 }, { -14181, 10, -4 }, { -20191, 10, -4 }, { -21191, 10, -4 }, { 8313, 10, -4 }, { -4416, 10, -4 }, { -26981, 10, -4 }, { -27977, 10, -4 }, { 3423, 10, -4 }, { -11047, 10, -4 }, { 1404, 10, -4 }, { 3796, 10, -4 }, { -9801, 10, -4 }, { -22215, 10, -4 }, { -24665, 10, -4 }, { 43522, 10, -4 }, { 46519, 10, -4 }, { -1053, 10, -4 }, { -11494, 10, -4 }, { 20925, 10, -4 }, { 37598, 10, -4 }, { 24613, 10, -4 }, { -15015, 10, -4 }, { -25611, 10, -4 } }, z { { -10097, 10, -4 }, { 16339, 10, -4 }, { -10638, 10, -4 }, { -9613, 10, -4 }, { -2175, 10, -4 }, { -596, 10, -4 }, { -10064, 10, -4 }, { 2797, 10, -4 }, { 2864, 10, -4 }, { 756, 10, -3 }, { -553, 10, -3 }, { 8126, 10, -4 }, { 3192, 10, -4 }, { 12247, 10, -4 }, { -7654, 10, -4 }, { -6454, 10, -4 }, { 2794, 10, -4 }, { 5236, 10, -4 }, { 10467, 10, -4 }, { -9198, 10, -4 }, { 13758, 10, -4 }, { 6106, 10, -4 }, { -1356, 10, -3 }, { -5908, 10, -4 }, { -11306, 10, -4 }, { -20058, 10, -4 }, { -6054, 10, -4 }, { 10349, 10, -4 }, { 1855, 10, -3 }, { 18978, 10, -4 }, { 17826, 10, -4 }, { 9891, 10, -4 }, { -10363, 10, -4 }, { -16851, 10, -4 }, { -1197, 10, -4 }, { -14908, 10, -4 }, { -3677, 10, -4 }, { 19988, 10, -4 }, { -15559, 10, -4 }, { 22341, 10, -4 }, { 17822, 10, -4 }, { 7959, 10, -4 }, { 12093, 10, -4 }, { -22938, 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 "005810EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 807382, 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 { 47501, 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 { "10906281 52 18116156747507741696", "1100329 8 18195810670077573193", "11582403 64 15749142147285201808", "11680986 33 18190462864488887251", "12363563 72 18410578353139005319", "12403259 226 18269266872954524014", "12422481 6 18124284303459155352", "12553582 1 18335138644428456483", "12633257 1 17535160552451876361", "12714826 92 17968665904194561047", "12788726 201 18117285748539311994", "12839892 36 17547842409818973315", "13140716 1 18264192639434906737", "133893 2 18123495987485587161", "13533116 47 18129098000089247523", "13681431 1 18340502152284577216", "14790565 3 17762623884633511116", "14955137 171 18192738690692498435", "15475509 8 18198063578313716765", "15848702 151 18342734144073356499", "16752209 62 17896035455724154603", "16945 1 18201715167518591449", "17357779 13 18341600473995422423", "17492 89 18197217156214216927", "17818456 19 17774740670822934225", "1813 80 18341344309535494951", "19591789 44 17259623643275215705", "20600515 1 18129957710027361602", "20645477 70 18265881635735073607", "20691752 17 17530956995403739929", "20905425 154 18335127722558724456", "21304303 282 17107590910664447676", "22182313 1 18116131394579401077", "23419403 2 18117249589003561860", "23557571 272 17983577408171271614", "23559900 14 18265608973434888993", "2748010 2 18189875604873215125", "352729 6 17183330726062170843", "5845 1 13217084206653996964", "7364860 26 18267866275107156385", "81228 2 18195542388944113418", "84936 31 18058730358905548468", "90525 40 17254272843968197937", "9709674 26 18191299593070044963", "9981440 41 17619906605675283913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46582, 10, -2 }, { 731, 10, -2 }, { 414, 10, -2 }, { 131, 10, -2 }, { 426, 10, -2 }, { 328, 10, -2 }, { -9, 10, -2 }, { -616, 10, -2 }, { 24, 10, -2 }, { -393, 10, -2 }, { 79, 10, -2 }, { -8, 10, -2 }, { -17, 10, -2 }, { 141, 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 { 1030585, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2535, 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, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.19", "10 0.42", "11 0.03", "12 0.49", "13 -0.12", "16 0.49", "17 -0.14", "18 -0.04", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 0.19", "3 -0.62", "36 0.4", "37 0.4", "38 0.15", "39 0.15", "4 -0.45", "43 0.15", "44 0.15", "5 -0.5", "7 0.14", "8 0.06", "9 -0.12" } }, { 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 { 22, 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 2 acceptor", "1 4 donor", "1 5 donor", "3 3 4 16 cation", "3 6 14 15 hydrophobe", "5 4 5 13 16 18 rings", "6 17 19 20 22 23 24 rings", "6 3 9 10 11 13 16 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 24, 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 34 } } }