PC-Compounds ::= { { id { id cid 56846691 }, 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 { o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24 }, aid2 { 17, 43, 20, 44, 8, 9, 11, 16, 21, 6, 7, 10, 25, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 12, 13, 14, 15, 17, 34, 18, 35, 16, 19, 21, 36, 22, 20, 20, 37, 23, 38, 39, 24, 40, 24, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, 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, 41, 42, 43, 44 }, conformers { { x { { -4901, 10, -3 }, { -70279, 10, -4 }, { 11826, 10, -4 }, { 5363, 10, -3 }, { -16996, 10, -4 }, { -9766, 10, -4 }, { -8782, 10, -4 }, { 4498, 10, -4 }, { 5445, 10, -4 }, { -31243, 10, -4 }, { 25817, 10, -4 }, { -33671, 10, -4 }, { -41917, 10, -4 }, { 32838, 10, -4 }, { 32692, 10, -4 }, { 46931, 10, -4 }, { -46771, 10, -4 }, { -55017, 10, -4 }, { 26171, 10, -4 }, { -57443, 10, -4 }, { 46478, 10, -4 }, { 539, 10, -2 }, { 33393, 10, -4 }, { 47275, 10, -4 }, { -17352, 10, -4 }, { -15298, 10, -4 }, { -9308, 10, -4 }, { -8255, 10, -4 }, { -13614, 10, -4 }, { 4253, 10, -4 }, { 9525, 10, -4 }, { 11129, 10, -4 }, { 5293, 10, -4 }, { -25418, 10, -4 }, { -40193, 10, -4 }, { 27605, 10, -4 }, { -63239, 10, -4 }, { 15322, 10, -4 }, { 52388, 10, -4 }, { 64781, 10, -4 }, { 2821, 10, -3 }, { 5299, 10, -3 }, { -40472, 10, -4 }, { -76322, 10, -4 } }, y { { 25378, 10, -4 }, { 8035, 10, -4 }, { -9123, 10, -4 }, { -8688, 10, -4 }, { -11234, 10, -4 }, { -9552, 10, -4 }, { -453, 10, -3 }, { -15038, 10, -4 }, { -10099, 10, -4 }, { -6044, 10, -4 }, { -8691, 10, -4 }, { 7431, 10, -4 }, { -14751, 10, -4 }, { 3426, 10, -4 }, { -20708, 10, -4 }, { 2958, 10, -4 }, { 12201, 10, -4 }, { -9981, 10, -4 }, { 15762, 10, -4 }, { 3494, 10, -4 }, { -20161, 10, -4 }, { 14999, 10, -4 }, { 27651, 10, -4 }, { 27265, 10, -4 }, { -21997, 10, -4 }, { -14685, 10, -4 }, { 1044, 10, -4 }, { 6316, 10, -4 }, { -6045, 10, -4 }, { -25956, 10, -4 }, { -1273, 10, -3 }, { -4468, 10, -4 }, { -20585, 10, -4 }, { 14289, 10, -4 }, { -25276, 10, -4 }, { -30281, 10, -4 }, { -16872, 10, -4 }, { 1639, 10, -3 }, { -29235, 10, -4 }, { 14968, 10, -4 }, { 37165, 10, -4 }, { 36493, 10, -4 }, { 29863, 10, -4 }, { 619, 10, -4 } }, z { { -4772, 10, -4 }, { -367, 10, -4 }, { -114, 10, -4 }, { -1272, 10, -4 }, { 1479, 10, -4 }, { -11966, 10, -4 }, { 12596, 10, -4 }, { -11362, 10, -4 }, { 13086, 10, -4 }, { 988, 10, -4 }, { -483, 10, -4 }, { -1675, 10, -4 }, { 3189, 10, -4 }, { 29, 10, -4 }, { -1386, 10, -4 }, { -398, 10, -4 }, { -2139, 10, -4 }, { 2729, 10, -4 }, { 945, 10, -4 }, { 65, 10, -4 }, { -1744, 10, -4 }, { 113, 10, -4 }, { 1438, 10, -4 }, { 1022, 10, -4 }, { 3693, 10, -4 }, { -19928, 10, -4 }, { -14795, 10, -4 }, { 11005, 10, -4 }, { 22327, 10, -4 }, { -10321, 10, -4 }, { -20836, 10, -4 }, { 20592, 10, -4 }, { 1631, 10, -3 }, { -3407, 10, -4 }, { 5274, 10, -4 }, { -1741, 10, -4 }, { 4462, 10, -4 }, { 1248, 10, -4 }, { -2429, 10, -4 }, { -198, 10, -4 }, { 2136, 10, -4 }, { 14, 10, -2 }, { -6028, 10, -4 }, { 1389, 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 "0363696300000001" }, { 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 { 853153, 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 { 40632, 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 18051413960392419382", "10595046 47 18341047501652183415", "11045977 3 18187369843548131611", "11135609 99 8718836379772138128", "11595378 159 16443332144611705389", "11991303 11 17417806288265336343", "12107183 9 17688588264981603819", "12236239 1 17917712422118393694", "12403259 415 17894905213852789127", "12516196 113 11314310559439693895", "12616971 3 18059850675323394607", "12633257 1 16371283462825978372", "12730499 353 18334583464186905250", "12788726 201 17131564880949742016", "13167372 99 18271248227072212857", "13402501 40 18335419084080853589", "13533116 47 17385997322152309066", "13583140 156 18337964496422324634", "13785724 45 17909834228475722166", "13878862 14 18267563806351707764", "13911987 19 17418099853548187847", "14251751 18 9799687117280344353", "14251764 38 18341901748977686937", "14341114 176 18408047312058222003", "14464042 87 17846786191117287136", "14739800 52 18188194464394709209", "14933364 13 18409452483787011355", "15183329 4 18342461421686016505", "15196674 1 18410293618339911701", "15419008 145 18189320313395284600", "15849732 13 17917710172325768214", "15961568 22 18260268581072000725", "16989378 47 16700361645580525278", "16992752 21 17688312284208230346", "17844677 252 18411426089799775443", "17959699 21 18410574002431664336", "18335252 114 18342730789551015277", "20157964 124 18413390938326691718", "20281389 69 18261393321875047845", "20511986 3 17631720686506669040", "20715895 44 18200031716448302785", "20832881 197 18042968675613253906", "21033648 29 17749116628961100104", "21279426 13 18336826385944434972", "21315763 129 18409446968579530815", "21315764 268 18334290938354112133", "21503847 285 18335136484122683608", "21641784 216 16917083134850426329", "221357 26 18410291380714788972", "22289505 5 18413109446808337372", "22956985 138 14275393126527619200", "23227448 37 18269836578527349519", "23559900 14 18340486655927217370", "23569914 2 17688536798336774285", "2838139 119 18411410717974991573", "2916195 48 18260546744902394305", "29717793 49 17489596632226191950", "3004659 81 18412826863624530602", "335352 9 18412265039385148622", "34797466 226 18202572773935515799", "351380 180 18408886243408586873", "397830 11 18115039622704154507", "4073 2 18041003993841034386", "4144715 1 18335995181282251691", "5104073 3 18260269637949797707", "54446538 1 18411698764457133297", "633830 44 18335129903943174922", "8272917 22 18413392047114212438", "90127 26 18333740108524087027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47221, 10, -2 }, { 1566, 10, -2 }, { 263, 10, -2 }, { 89, 10, -2 }, { 1239, 10, -2 }, { 138, 10, -2 }, { -5, 10, -2 }, { 575, 10, -2 }, { 37, 10, -2 }, { -255, 10, -2 }, { 18, 10, -2 }, { 14, 10, -2 }, { -23, 10, -2 }, { 67, 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 { 1041543, 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 { 2514, 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, 45, 22, 55, 27, 32, 53, 44, 34, 40, 38, 10, 25, 31, 51, 28, 46, 16, 21, 26, 41, 48, 29, 52, 11, 50, 9, 39, 20, 30, 33, 42, 5, 24, 12, 47, 15, 43, 36, 19, 18, 49, 17, 54, 13, 6, 23, 4, 37, 35, 8, 14, 3, 7, 2 } } } } }, 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 { "32", "1 -0.53", "10 -0.14", "11 0.1", "12 -0.15", "13 -0.15", "15 -0.15", "16 0.31", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 0.16", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "44 0.45", "5 0.14", "8 0.37", "9 0.37" } }, { 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 { 32, 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 { "8", "1 1 donor", "1 2 donor", "1 3 cation", "1 4 acceptor", "6 10 12 13 17 18 20 rings", "6 14 16 19 22 23 24 rings", "6 3 5 6 7 8 9 rings", "6 4 11 14 15 16 21 rings" } } }, count { heavy-atom 24, 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 35 } } }