PC-Compounds ::= { { id { id cid 70810047 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 17 }, aid2 { 12, 31, 15, 32, 16, 33, 5, 6, 8, 18, 7, 19, 20, 10, 21, 22, 9, 23, 24, 11, 25, 13, 14, 12, 26, 12, 27, 16, 28, 15, 29, 17, 17, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 8, below 18, 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 }, conformers { { x { { -51983, 10, -4 }, { 46026, 10, -4 }, { 36469, 10, -4 }, { -21309, 10, -4 }, { -7639, 10, -4 }, { -30541, 10, -4 }, { 3046, 10, -4 }, { -27236, 10, -4 }, { 16498, 10, -4 }, { -40108, 10, -4 }, { -37312, 10, -4 }, { -43085, 10, -4 }, { 20303, 10, -4 }, { 2514, 10, -3 }, { 37587, 10, -4 }, { 32751, 10, -4 }, { 41393, 10, -4 }, { -19936, 10, -4 }, { -462, 10, -3 }, { -8094, 10, -4 }, { -24647, 10, -4 }, { -36576, 10, -4 }, { 412, 10, -4 }, { 3793, 10, -4 }, { -23081, 10, -4 }, { -4481, 10, -3 }, { -41238, 10, -4 }, { 13551, 10, -4 }, { 2216, 10, -3 }, { 51096, 10, -4 }, { -55317, 10, -4 }, { 41792, 10, -4 }, { 29299, 10, -4 } }, y { { -13604, 10, -4 }, { 19095, 10, -4 }, { -27419, 10, -4 }, { 9794, 10, -4 }, { 6502, 10, -4 }, { 16538, 10, -4 }, { 5438, 10, -4 }, { -2762, 10, -4 }, { 2053, 10, -4 }, { 7177, 10, -4 }, { -9438, 10, -4 }, { -4885, 10, -4 }, { -11281, 10, -4 }, { 12262, 10, -4 }, { 9135, 10, -4 }, { -14408, 10, -4 }, { -4199, 10, -4 }, { 17095, 10, -4 }, { 14449, 10, -4 }, { -272, 10, -3 }, { 21833, 10, -4 }, { 24216, 10, -4 }, { -2201, 10, -4 }, { 14868, 10, -4 }, { -6513, 10, -4 }, { 10596, 10, -4 }, { -18465, 10, -4 }, { -19233, 10, -4 }, { 22655, 10, -4 }, { -6635, 10, -4 }, { -9501, 10, -4 }, { 27674, 10, -4 }, { -33133, 10, -4 } }, z { { -11198, 10, -4 }, { -7541, 10, -4 }, { -2693, 10, -4 }, { 6876, 10, -4 }, { 804, 10, -4 }, { -3582, 10, -4 }, { 11635, 10, -4 }, { 12834, 10, -4 }, { 574, 10, -3 }, { -10449, 10, -4 }, { 7029, 10, -4 }, { -5375, 10, -4 }, { 4234, 10, -4 }, { 1782, 10, -4 }, { -3681, 10, -4 }, { -1229, 10, -4 }, { -5186, 10, -4 }, { 14965, 10, -4 }, { -6146, 10, -4 }, { -5143, 10, -4 }, { -11156, 10, -4 }, { 1442, 10, -4 }, { 19051, 10, -4 }, { 17205, 10, -4 }, { 22143, 10, -4 }, { -19622, 10, -4 }, { 11592, 10, -4 }, { 7302, 10, -4 }, { 2941, 10, -4 }, { -9442, 10, -4 }, { -19365, 10, -4 }, { -5783, 10, -4 }, { 553, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043879BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 340043, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25373, 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 { "10498660 4 17022896839899611317", "10759866 29 18342458170786274206", "11405975 8 18264491684890314120", "11543360 7 18408603660393851297", "11615757 297 17989210351673378001", "12553582 1 16415477151393216809", "12616999 72 18412262848466394160", "12670546 177 18260828202461930413", "12707595 3 17203602683662214577", "128620 24 18187651327082926849", "12892183 10 10159396744005354341", "13167823 11 18343019965171634647", "13675066 3 12175623970951961113", "14004511 7 9223234039819546465", "14123260 362 14345798219197981117", "14576447 43 18272370871620425270", "15239191 94 17775565338491897843", "15375358 24 17603867827275231328", "15527383 91 10519993660151730152", "15537594 2 17988644150904727231", "15961568 22 16950851422331865132", "17834072 33 18411418423040474628", "1813 80 15554447405074463633", "18186145 218 17386014927022469968", "18222031 100 15984814956948479817", "18915474 69 18272931622044299326", "19422 9 18201162052892533232", "200 152 18273212006547670825", "20281475 54 18202565042719933457", "20645477 70 18409449150718641122", "20871999 31 18260545632785601801", "21054139 6 18271238434868589814", "21503847 285 8358258168175875602", "221490 88 18335995189946058866", "22646028 1 17989487411513164563", "22646028 28 17918273125830026579", "23402539 116 17312819386153402120", "23402655 69 18408326562210387224", "23403322 49 18272366439267066211", "235170 7 17968087616818019775", "23557571 272 17386295418804967857", "23559900 14 18335978658584917810", "23596394 208 18259701181621461842", "27216 239 8430304763061034357", "2838139 119 15432321441191738782", "2871803 45 18334573542706735395", "351380 3 17275105063415279383", "4028521 119 17240759575769866213", "42 15 11743843568475397169", "4259306 186 18272080609124893927", "4280585 95 17548420302381193310", "465052 167 17417530332384513895", "4921388 177 17386016074295728875", "5281201 14 18187089425091021876", "58051976 378 18336831982682090008", "602551 16 15051726517016490388", "633830 44 17895199848525073945", "77779 3 18409451353846836473", "960060 61 18412258437155225221", "9709674 26 18334018284860386723", "9971528 1 13118269383422385256" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33224, 10, -2 }, { 1111, 10, -2 }, { 192, 10, -2 }, { 108, 10, -2 }, { 22, 10, -1 }, { 55, 10, -2 }, { 9, 10, -2 }, { 175, 10, -2 }, { -377, 10, -2 }, { -156, 10, -2 }, { -33, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { -16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 700657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1852, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 17, 9, 6, 18, 13, 16, 7, 15, 10, 8, 5, 3, 12, 2, 14, 11, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "25", "1 -0.53", "10 -0.29", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.08", "16 0.08", "17 -0.15", "2 -0.53", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "32 0.45", "33 0.45", "4 0.14", "6 0.14", "7 0.14", "8 -0.29", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 1 donor", "1 2 donor", "1 3 donor", "6 4 6 8 10 11 12 rings", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 50 } } }