PC-Compounds ::= { { id { id cid 22288422 }, 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 }, element { f, f, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 26 }, aid2 { 24, 25, 8, 10, 11, 8, 12, 10, 16, 16, 17, 32, 16, 20, 9, 13, 14, 15, 12, 27, 28, 18, 30, 19, 31, 20, 29, 22, 23, 21, 33, 21, 34, 35, 36, 25, 37, 24, 38, 26, 26, 39 }, order { single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 55106, 10, -4 }, { 55405, 10, -4 }, { -31465, 10, -4 }, { -50157, 10, -4 }, { -8978, 10, -4 }, { 13561, 10, -4 }, { 8654, 10, -4 }, { -37022, 10, -4 }, { -29267, 10, -4 }, { -179, 10, -2 }, { -41711, 10, -4 }, { -53146, 10, -4 }, { -25526, 10, -4 }, { -2551, 10, -3 }, { -14364, 10, -4 }, { 3938, 10, -4 }, { 27634, 10, -4 }, { -18026, 10, -4 }, { -18009, 10, -4 }, { -81, 10, -3 }, { -14267, 10, -4 }, { 34685, 10, -4 }, { 34531, 10, -4 }, { 4848, 10, -3 }, { 48633, 10, -4 }, { 55531, 10, -4 }, { -40662, 10, -4 }, { -63377, 10, -4 }, { -21143, 10, -4 }, { -28373, 10, -4 }, { -28343, 10, -4 }, { 9408, 10, -4 }, { -15105, 10, -4 }, { -15074, 10, -4 }, { 294, 10, -3 }, { -8418, 10, -4 }, { 29431, 10, -4 }, { 2948, 10, -3 }, { 6639, 10, -3 } }, y { { 20478, 10, -4 }, { -22595, 10, -4 }, { 1197, 10, -3 }, { 32, 10, -4 }, { 5127, 10, -4 }, { -1362, 10, -4 }, { 2148, 10, -3 }, { -465, 10, -4 }, { -12575, 10, -4 }, { 15201, 10, -4 }, { 2097, 10, -3 }, { 13366, 10, -4 }, { -17272, 10, -4 }, { -19586, 10, -4 }, { 28479, 10, -4 }, { 8922, 10, -4 }, { -1267, 10, -4 }, { -28977, 10, -4 }, { -31292, 10, -4 }, { 31053, 10, -4 }, { -35988, 10, -4 }, { -12201, 10, -4 }, { 9773, 10, -4 }, { 9878, 10, -4 }, { -12095, 10, -4 }, { -1055, 10, -4 }, { 31669, 10, -4 }, { 16815, 10, -4 }, { 3685, 10, -3 }, { -11918, 10, -4 }, { -16053, 10, -4 }, { -10619, 10, -4 }, { -3263, 10, -3 }, { -36745, 10, -4 }, { 41187, 10, -4 }, { -45097, 10, -4 }, { -2086, 10, -3 }, { 18308, 10, -4 }, { -974, 10, -4 } }, z { { -9943, 10, -4 }, { 9738, 10, -4 }, { 1159, 10, -4 }, { 29, 10, -4 }, { 497, 10, -4 }, { -133, 10, -4 }, { 2046, 10, -4 }, { -27, 10, -4 }, { -1198, 10, -4 }, { 1461, 10, -4 }, { 2026, 10, -4 }, { 13, 10, -2 }, { -13788, 10, -4 }, { 1026, 10, -3 }, { 2726, 10, -4 }, { 854, 10, -4 }, { -134, 10, -4 }, { -1492, 10, -3 }, { 9128, 10, -4 }, { 2963, 10, -4 }, { -3462, 10, -4 }, { 4895, 10, -4 }, { -5148, 10, -4 }, { -5133, 10, -4 }, { 4911, 10, -4 }, { -103, 10, -4 }, { 3049, 10, -4 }, { 1634, 10, -4 }, { 3527, 10, -4 }, { -22815, 10, -4 }, { 20146, 10, -4 }, { 352, 10, -4 }, { -24722, 10, -4 }, { 18048, 10, -4 }, { 3924, 10, -4 }, { -4343, 10, -4 }, { 8839, 10, -4 }, { -954, 10, -3 }, { -9, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0154182600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 814453, 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 { 35523, 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 { "10366900 7 17203612575140604848", "10483366 6 18128800002542557951", "10616163 171 18411984697610144206", "10906281 52 18200894901943406589", "1100329 8 18412262861166913729", "11014199 57 17549820440070376790", "11227688 84 16971676395319921231", "11524674 6 17275097293677159622", "11578080 2 17344618473160985209", "12236239 1 18186523180760716125", "12553582 1 18268143330662908578", "12788726 201 18202008676835858744", "13167823 11 18334575720587216866", "13402501 40 18200596899536713854", "13726171 33 17838655414436468852", "14117953 113 18195244412771941868", "14251757 5 18410013260001703688", "14790565 3 18267591212849603777", "14866123 147 18412262874569286915", "15001296 14 18186799171639261650", "15250474 111 18409438211843418910", "15484559 13 15509922480050285116", "17859628 97 18336543824763030467", "19319366 153 17967248689314300922", "20511986 3 18186791492116455644", "20775438 99 16689592234019003895", "21133410 171 17119108664581580310", "21133410 38 13583039996752714666", "21703447 108 17482254316602804435", "23559900 14 18411979187473149600", "23728640 28 18341894117153052699", "3004659 81 18260832562428683604", "3178227 256 18338531785421343185", "335352 9 18412261745119034141", "3383291 50 18411133671563672611", "338550 245 18264772069552161694", "3411729 13 17980770338217582169", "34934 24 18408886247740536000", "4073 2 18261396710920729936", "469060 322 14129347354889565035", "5309563 4 17545608210734515043", "5364581 5 17984400087830353336", "559249 180 18263919947718446602", "59755656 520 16877665656206437050", "6138700 20 18339640041169893127", "70251023 43 17835510905950001395", "9953998 17 18199166470328980530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49562, 10, -2 }, { 1192, 10, -2 }, { 401, 10, -2 }, { 95, 10, -2 }, { 135, 10, -1 }, { 139, 10, -2 }, { 14, 10, -2 }, { -95, 10, -2 }, { -8, 10, -2 }, { -244, 10, -2 }, { -3, 10, -2 }, { -5, 10, -2 }, { 59, 10, -2 }, { -138, 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 { 1107213, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 262, 10, 0 } } } } }, 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, 49, 16, 34, 29, 43, 36, 19, 21, 11, 8, 18, 40, 39, 13, 41, 5, 2, 26, 53, 10, 46, 17, 50, 12, 15, 44, 4, 38, 42, 22, 37, 7, 45, 35, 48, 14, 32, 20, 27, 25, 31, 28, 6, 47, 30, 23, 3, 9, 33, 51, 52, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 0.29", "11 -0.3", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.72", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.16", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.19", "25 0.19", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.62", "6 -0.6", "7 -0.62", "8 0.13", "9 0.05" } }, { 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 { 4, 10, 0 } }, { 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 6 donor", "3 3 4 8 cation", "4 5 6 7 16 cation", "5 3 4 8 11 12 rings", "6 17 22 23 24 25 26 rings", "6 5 7 10 15 16 20 rings", "6 9 13 14 18 19 21 rings" } } }, count { heavy-atom 26, 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 } } }