PC-Compounds ::= { { id { id cid 19592 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 19, 20, 23, 45, 23, 5, 7, 10, 24, 6, 25, 26, 8, 27, 28, 9, 11, 9, 29, 30, 12, 13, 14, 15, 31, 16, 32, 17, 33, 18, 34, 16, 35, 36, 19, 37, 19, 38, 21, 22, 23, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 10, below 24, 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, 45 }, conformers { { x { { 33761, 10, -4 }, { 62312, 10, -4 }, { 59633, 10, -4 }, { -22286, 10, -4 }, { -2789, 10, -3 }, { -43108, 10, -4 }, { -29665, 10, -4 }, { -48283, 10, -4 }, { -42001, 10, -4 }, { -7212, 10, -4 }, { -246, 10, -2 }, { -48553, 10, -4 }, { 1341, 10, -4 }, { -2148, 10, -4 }, { -31282, 10, -4 }, { -43214, 10, -4 }, { 15141, 10, -4 }, { 11651, 10, -4 }, { 20296, 10, -4 }, { 39937, 10, -4 }, { 37537, 10, -4 }, { 33871, 10, -4 }, { 54763, 10, -4 }, { -24231, 10, -4 }, { -24183, 10, -4 }, { -24503, 10, -4 }, { -4678, 10, -3 }, { -4692, 10, -3 }, { -59171, 10, -4 }, { -46186, 10, -4 }, { -1535, 10, -3 }, { -57949, 10, -4 }, { -2532, 10, -4 }, { -8719, 10, -4 }, { -27161, 10, -4 }, { -48412, 10, -4 }, { 21742, 10, -4 }, { 1551, 10, -3 }, { 43477, 10, -4 }, { 27119, 10, -4 }, { 40486, 10, -4 }, { 34182, 10, -4 }, { 39502, 10, -4 }, { 23518, 10, -4 }, { 71811, 10, -4 } }, y { { -7786, 10, -4 }, { 1387, 10, -3 }, { -8134, 10, -4 }, { -10262, 10, -4 }, { -22445, 10, -4 }, { -22408, 10, -4 }, { 2735, 10, -4 }, { -10079, 10, -4 }, { 2694, 10, -4 }, { -9596, 10, -4 }, { 15001, 10, -4 }, { 14842, 10, -4 }, { -11266, 10, -4 }, { -7322, 10, -4 }, { 26985, 10, -4 }, { 26914, 10, -4 }, { -10654, 10, -4 }, { -6711, 10, -4 }, { -8376, 10, -4 }, { 5017, 10, -4 }, { 10075, 10, -4 }, { 14226, 10, -4 }, { 2679, 10, -4 }, { -12124, 10, -4 }, { -31698, 10, -4 }, { -22624, 10, -4 }, { -2251, 10, -3 }, { -31454, 10, -4 }, { -9614, 10, -4 }, { -10998, 10, -4 }, { 15361, 10, -4 }, { 14925, 10, -4 }, { -13096, 10, -4 }, { -5959, 10, -4 }, { 36361, 10, -4 }, { 36233, 10, -4 }, { -12208, 10, -4 }, { -5149, 10, -4 }, { 19077, 10, -4 }, { 12867, 10, -4 }, { 2605, 10, -4 }, { 966, 10, -3 }, { 23614, 10, -4 }, { 17029, 10, -4 }, { 12121, 10, -4 } }, z { { -1757, 10, -4 }, { -1673, 10, -4 }, { -6195, 10, -4 }, { 6122, 10, -4 }, { -1511, 10, -4 }, { -1439, 10, -4 }, { 3026, 10, -4 }, { -8764, 10, -4 }, { -3795, 10, -4 }, { 4005, 10, -4 }, { 7718, 10, -4 }, { -6399, 10, -4 }, { 14837, 10, -4 }, { -8741, 10, -4 }, { 5189, 10, -4 }, { -194, 10, -3 }, { 12897, 10, -4 }, { -10682, 10, -4 }, { 138, 10, -4 }, { -525, 10, -4 }, { 13669, 10, -4 }, { -1107, 10, -3 }, { -3111, 10, -4 }, { 16793, 10, -4 }, { 3079, 10, -4 }, { -11949, 10, -4 }, { 89, 10, -2 }, { -6309, 10, -4 }, { -7543, 10, -4 }, { -19494, 10, -4 }, { 13421, 10, -4 }, { -11873, 10, -4 }, { 2482, 10, -3 }, { -17284, 10, -4 }, { 8805, 10, -4 }, { -3955, 10, -4 }, { 21382, 10, -4 }, { -20714, 10, -4 }, { 15645, 10, -4 }, { 1553, 10, -3 }, { 21128, 10, -4 }, { -21029, 10, -4 }, { -11692, 10, -4 }, { -8886, 10, -4 }, { -3385, 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 "00004C8800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 764538, 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 { 40687, 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 { "10411042 1 17978510064370702735", "10498660 4 18342451509297214161", "10595046 47 18409165536943272982", "10646746 165 18412261722652108706", "10670039 82 18408037403473912976", "10937287 8 17623299273489336977", "11089746 13 17967531298726476604", "11112241 14 14707489277699173284", "11315181 36 17967816093269931990", "11640471 11 18041284249521201467", "12107183 9 17903350408063121578", "12166972 35 17677053567683096317", "12236239 1 18113614586261036162", "12403259 415 17846494872275532712", "12596602 18 17022905661451448185", "12633257 1 16950555628028679304", "12670546 177 16343696668592466428", "12788726 201 18262509412203973651", "13583140 156 17917992797662643566", "13631057 29 18041840752782212923", "13911987 19 16558753459547389664", "14251764 38 18336833099158043332", "14251764 75 17694509144183848153", "14739800 52 18266718290921707264", "15183329 4 18340491071838860566", "15209294 21 17967814924985930350", "15788980 27 17632858637780650950", "17349148 13 17822012059565560223", "17844677 252 18338524131145789646", "17980427 23 18260555540927079309", "193927 3 10807642441580717817", "19489759 90 18410292531697244626", "20511986 3 17968078807956133077", "20645477 56 18341055129761793715", "21033648 29 17846203484461561968", "21033650 10 18194993827495273364", "221357 26 18202560708960996057", "22393880 68 18272650134478241714", "22950370 63 10807939266986497458", "23227448 37 18410573972899974493", "23402539 116 18410571803313560662", "235170 7 17417821633650461245", "23522609 53 11455058042775270450", "23557571 272 18343306989314728319", "23559900 14 17986385581737611182", "23569914 2 17693604443376878376", "23569943 247 16734652088814666642", "255183 451 17623274388929008599", "2838139 119 18412261710158162116", "341906 21 18410565189211643992", "3472631 163 18266176137469198261", "34797466 226 17988933313619287332", "351380 180 18411419531432271644", "3545911 37 18411984650196360927", "4214541 1 18410857650566803119", "441001 317 18410575080616076945", "445580 37 18336837471819151820", "474 4 17821732736261781504", "5104073 3 17894912888701060026", "5283173 99 18341894069390889200", "531348 171 18202000997434528359", "59755656 520 17240488000445159131", "6327066 14 18190454953602753149", "6328613 192 17822305625761680076", "633830 44 17967254225986061182", "7808743 9 18339360747868043369", "7970288 3 9797961975126505101", "9981440 41 18334860506868272915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 1322, 10, -2 }, { 25, 10, -1 }, { 115, 10, -2 }, { 1269, 10, -2 }, { 95, 10, -2 }, { 18, 10, -2 }, { 41, 10, -1 }, { -279, 10, -2 }, { -355, 10, -2 }, { 11, 10, -2 }, { 41, 10, -2 }, { -5, 10, -2 }, { -32, 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 { 983542, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2494, 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 "2012.02.08" }, value ivec { 1, 16, 31, 28, 38, 29, 49, 40, 60, 57, 62, 52, 41, 59, 26, 39, 20, 8, 35, 24, 18, 56, 48, 27, 47, 50, 30, 44, 53, 42, 4, 15, 46, 25, 45, 36, 19, 11, 7, 23, 54, 22, 17, 51, 9, 21, 55, 34, 32, 3, 43, 5, 58, 61, 14, 6, 2, 37, 13, 33, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.65", "20 0.34", "23 0.66", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.29", "45 0.5", "7 -0.14", "8 0.14", "9 -0.14" } }, { 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 { 48, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "3 20 21 22 hydrophobe", "6 10 13 14 17 18 19 rings", "6 4 5 6 7 8 9 rings", "6 7 9 11 12 15 16 rings" } } }, count { heavy-atom 23, 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 1 } } }