PC-Compounds ::= { { id { id cid 70690103 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 16, 19, 17, 20, 18, 21, 12, 6, 12, 26, 7, 8, 22, 9, 23, 24, 10, 25, 13, 27, 11, 28, 14, 15, 13, 29, 17, 30, 16, 31, 18, 18, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 22, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 25, right 10, rtop 28, rbottom 11, parity opposite, type planar } }, 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 }, conformers { { x { { -28044, 10, -4 }, { -40745, 10, -4 }, { -47803, 10, -4 }, { 57382, 10, -4 }, { 37754, 10, -4 }, { 31017, 10, -4 }, { 38144, 10, -4 }, { 16769, 10, -4 }, { 52984, 10, -4 }, { 6399, 10, -4 }, { -7788, 10, -4 }, { 51489, 10, -4 }, { 59178, 10, -4 }, { -17712, 10, -4 }, { -11305, 10, -4 }, { -24744, 10, -4 }, { -31152, 10, -4 }, { -34667, 10, -4 }, { -17292, 10, -4 }, { -363, 10, -2 }, { -53565, 10, -4 }, { 31643, 10, -4 }, { 34701, 10, -4 }, { 35891, 10, -4 }, { 1545, 10, -3 }, { 32294, 10, -4 }, { 5888, 10, -3 }, { 8375, 10, -4 }, { 69959, 10, -4 }, { -14437, 10, -4 }, { -3529, 10, -4 }, { -11599, 10, -4 }, { -10938, 10, -4 }, { -21755, 10, -4 }, { -30388, 10, -4 }, { -31052, 10, -4 }, { -4524, 10, -3 }, { -64039, 10, -4 }, { -53169, 10, -4 }, { -48408, 10, -4 } }, y { { 25487, 10, -4 }, { -2059, 10, -3 }, { 6168, 10, -4 }, { 3499, 10, -4 }, { 303, 10, -4 }, { -4817, 10, -4 }, { -491, 10, -4 }, { -38, 10, -3 }, { -1849, 10, -4 }, { -8856, 10, -4 }, { -4924, 10, -4 }, { 946, 10, -4 }, { -1507, 10, -4 }, { -14683, 10, -4 }, { 8562, 10, -4 }, { 12286, 10, -4 }, { -10959, 10, -4 }, { 2525, 10, -4 }, { 34818, 10, -4 }, { -3413, 10, -3 }, { 8593, 10, -4 }, { -15756, 10, -4 }, { -6695, 10, -4 }, { 9933, 10, -4 }, { 1037, 10, -3 }, { 1825, 10, -4 }, { -3047, 10, -4 }, { -19538, 10, -4 }, { -2323, 10, -4 }, { -25019, 10, -4 }, { 16019, 10, -4 }, { 33557, 10, -4 }, { 34563, 10, -4 }, { 44812, 10, -4 }, { -36059, 10, -4 }, { -3706, 10, -3 }, { -4042, 10, -3 }, { 1139, 10, -3 }, { -435, 10, -4 }, { 16823, 10, -4 } }, z { { 2476, 10, -4 }, { -532, 10, -4 }, { 678, 10, -4 }, { -20619, 10, -4 }, { -9, 10, -1 }, { 2845, 10, -4 }, { 15651, 10, -4 }, { 2672, 10, -4 }, { 14187, 10, -4 }, { 1827, 10, -4 }, { 1536, 10, -4 }, { -10144, 10, -4 }, { 2329, 10, -4 }, { 635, 10, -4 }, { 2151, 10, -4 }, { 1863, 10, -4 }, { 35, 10, -3 }, { 963, 10, -4 }, { 3383, 10, -4 }, { -1114, 10, -4 }, { -12137, 10, -4 }, { 2029, 10, -4 }, { 24014, 10, -4 }, { 1824, 10, -3 }, { 3248, 10, -4 }, { -17435, 10, -4 }, { 23228, 10, -4 }, { 1267, 10, -4 }, { 1575, 10, -4 }, { 184, 10, -4 }, { 2844, 10, -4 }, { 12657, 10, -4 }, { -5537, 10, -4 }, { 3774, 10, -4 }, { -10131, 10, -4 }, { 8043, 10, -4 }, { -1787, 10, -4 }, { -10708, 10, -4 }, { -18313, 10, -4 }, { -17187, 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 "0436A53700000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 80376, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35532, 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 17988352702828923019", "10411042 1 18195243554396056803", "10670039 82 18264498299968261452", "10912923 1 17822008727156196474", "10937287 8 17548700681930110561", "11056379 131 18411706486433928086", "11059845 2 17616789065383414320", "12107183 9 17613426749940022930", "12236239 1 17676487241843142866", "12390115 104 17914906340070401961", "12596602 18 17167869672762169528", "12616971 3 17168136837066222042", "12788726 201 18335133147007227761", "13760787 5 16732697264308530778", "15961568 22 18267296724581136632", "16087824 20 18410852137453542221", "17834072 33 18113338639376454446", "17844677 252 18343023324321402536", "19489759 90 18413103948764759106", "20645477 70 16056600916180237990", "21033648 29 17060042727900066504", "21033650 10 18193021260964964436", "21065201 7 18272088271541865202", "21267235 1 18338239375199582923", "22122407 14 16226343524775413852", "2297311 6 18342748437260131551", "23175994 123 16917067771673053032", "23402539 116 18335975441253817543", "23557571 272 18059584546243941116", "23559900 14 18342450486762805280", "2838139 119 16371830861092991149", "300161 21 17894625963859060866", "3268164 11 18271516533526193628", "335352 9 18410570730853709391", "34797466 226 17988931093543565052", "3545911 37 18411980239059310635", "5104073 3 18340486784675354217", "5281201 14 17418377983014614856", "542803 24 17458344147993661562", "573450 72 18261384529955674130", "67856867 119 18188489211221433508" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40371, 10, -2 }, { 14, 10, 0 }, { 261, 10, -2 }, { 116, 10, -2 }, { 1438, 10, -2 }, { 41, 10, -2 }, { -27, 10, -2 }, { -69, 10, -2 }, { -278, 10, -2 }, { -538, 10, -2 }, { 22, 10, -2 }, { 196, 10, -2 }, { 14, 10, -2 }, { -29, 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 { 845703, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2285, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 9, 12, 8, 3, 22, 23, 6, 14, 11, 17, 24, 16, 20, 7, 2, 19, 18, 5, 13, 15, 10, 21, 1, 4 } } } } }, 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 -0.18", "11 0.03", "12 0.62", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 0.08", "19 0.28", "2 -0.36", "20 0.28", "21 0.28", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.57", "5 -0.73", "6 0.44", "7 0.14", "8 -0.29", "9 -0.29" } }, { 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 { 56, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 11 14 15 16 17 18 rings", "6 5 6 7 9 12 13 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }