PC-Compounds ::= { { id { id cid 454217 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, o, o, o, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 8, 24, 11, 45, 18, 49, 23, 24, 26, 58, 8, 9, 10, 29, 9, 12, 14, 15, 11, 17, 30, 13, 16, 13, 31, 32, 19, 33, 34, 35, 36, 37, 38, 39, 18, 22, 40, 21, 41, 20, 23, 42, 43, 44, 21, 46, 47, 26, 25, 48, 25, 27, 28, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 11, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 12, bottom 19, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 11, top 18, bottom 22, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 16, bottom 20, below 23, parity clockwise, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -36434, 10, -4 }, { -2586, 10, -4 }, { 17641, 10, -4 }, { 45827, 10, -4 }, { -47103, 10, -4 }, { 32791, 10, -4 }, { -1658, 10, -3 }, { -25443, 10, -4 }, { -25819, 10, -4 }, { -1712, 10, -4 }, { 1607, 10, -4 }, { -18471, 10, -4 }, { -6756, 10, -4 }, { -37666, 10, -4 }, { -20279, 10, -4 }, { 17002, 10, -4 }, { 7002, 10, -4 }, { 24699, 10, -4 }, { -12323, 10, -4 }, { 29567, 10, -4 }, { 20216, 10, -4 }, { 21971, 10, -4 }, { 35842, 10, -4 }, { -46554, 10, -4 }, { 32816, 10, -4 }, { 27122, 10, -4 }, { -57261, 10, -4 }, { 40883, 10, -4 }, { -18998, 10, -4 }, { 287, 10, -4 }, { -25173, 10, -4 }, { -14349, 10, -4 }, { -234, 10, -4 }, { -41189, 10, -4 }, { -46017, 10, -4 }, { -35234, 10, -4 }, { -28041, 10, -4 }, { -11608, 10, -4 }, { -17347, 10, -4 }, { 2101, 10, -3 }, { 1766, 10, -4 }, { -19934, 10, -4 }, { -4464, 10, -4 }, { -16958, 10, -4 }, { 2127, 10, -4 }, { 38827, 10, -4 }, { 32263, 10, -4 }, { 1772, 10, -3 }, { 15043, 10, -4 }, { 20337, 10, -4 }, { 35127, 10, -4 }, { -5319, 10, -3 }, { -61273, 10, -4 }, { -65383, 10, -4 }, { 51225, 10, -4 }, { 36899, 10, -4 }, { 40922, 10, -4 }, { 2555, 10, -3 } }, y { { 2986, 10, -4 }, { 5389, 10, -4 }, { 2169, 10, -4 }, { 9565, 10, -4 }, { 11209, 10, -4 }, { -41953, 10, -4 }, { -11962, 10, -4 }, { -1387, 10, -4 }, { -15443, 10, -4 }, { -962, 10, -3 }, { 4956, 10, -4 }, { 953, 10, -3 }, { 15653, 10, -4 }, { -23891, 10, -4 }, { -18598, 10, -4 }, { 7468, 10, -4 }, { -20588, 10, -4 }, { 1338, 10, -4 }, { 27126, 10, -4 }, { -12937, 10, -4 }, { -22298, 10, -4 }, { 21688, 10, -4 }, { 11357, 10, -4 }, { 9134, 10, -4 }, { 2408, 10, -3 }, { -34473, 10, -4 }, { 13123, 10, -4 }, { 36378, 10, -4 }, { -15347, 10, -4 }, { -10039, 10, -4 }, { 17624, 10, -4 }, { 6059, 10, -4 }, { 2037, 10, -3 }, { -22402, 10, -4 }, { -21674, 10, -4 }, { -34525, 10, -4 }, { -17099, 10, -4 }, { -12922, 10, -4 }, { -29156, 10, -4 }, { 3243, 10, -4 }, { -28172, 10, -4 }, { 23599, 10, -4 }, { 32045, 10, -4 }, { 34786, 10, -4 }, { -1559, 10, -4 }, { -122, 10, -2 }, { -17749, 10, -4 }, { 29122, 10, -4 }, { 11384, 10, -4 }, { -41003, 10, -4 }, { -31466, 10, -4 }, { 20123, 10, -4 }, { 4243, 10, -4 }, { 18072, 10, -4 }, { 34569, 10, -4 }, { 44505, 10, -4 }, { 39748, 10, -4 }, { -44893, 10, -4 } }, z { { 6516, 10, -4 }, { 20992, 10, -4 }, { -16875, 10, -4 }, { -13381, 10, -4 }, { -12252, 10, -4 }, { 882, 10, -4 }, { 4349, 10, -4 }, { -1614, 10, -4 }, { -7011, 10, -4 }, { 2245, 10, -4 }, { 7166, 10, -4 }, { -9155, 10, -4 }, { -1016, 10, -4 }, { -3628, 10, -4 }, { -20496, 10, -4 }, { 7309, 10, -4 }, { 7929, 10, -4 }, { -4554, 10, -4 }, { 7579, 10, -4 }, { -1756, 10, -4 }, { 5804, 10, -4 }, { 77, 10, -2 }, { -6566, 10, -4 }, { -205, 10, -4 }, { 262, 10, -4 }, { 11438, 10, -4 }, { 9494, 10, -4 }, { -1156, 10, -4 }, { 14364, 10, -4 }, { -844, 10, -3 }, { -12176, 10, -4 }, { -18656, 10, -4 }, { -8445, 10, -4 }, { 6639, 10, -4 }, { -10361, 10, -4 }, { -4649, 10, -4 }, { -28096, 10, -4 }, { -23855, 10, -4 }, { -20908, 10, -4 }, { 16666, 10, -4 }, { 13732, 10, -4 }, { 14613, 10, -4 }, { 13355, 10, -4 }, { 1261, 10, -4 }, { 25889, 10, -4 }, { 4119, 10, -4 }, { -11247, 10, -4 }, { 14305, 10, -4 }, { -18488, 10, -4 }, { 17029, 10, -4 }, { 18277, 10, -4 }, { 16833, 10, -4 }, { 14442, 10, -4 }, { 4093, 10, -4 }, { 1933, 10, -4 }, { 5002, 10, -4 }, { -11569, 10, -4 }, { -4908, 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 "0006EE4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 878615, 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 { 60932, 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 { "10190108 129 18047490086697016739", "10369192 42 17459487704426571892", "10411042 1 17904763280410218650", "10498660 4 18337105769483140365", "10759866 29 18409735036394312094", "10863032 1 18411980286662523615", "10948715 1 18266741475044127476", "1100329 8 17761776161041252424", "11370993 70 18118961627835127516", "12293681 160 17915753161486848816", "12422481 6 17969757762248852696", "12553582 1 18049427163358800154", "12730499 353 18334306382681858209", "12788726 201 17560249007322696785", "13004483 165 17688572884989040394", "13140716 1 18409728431278547027", "13224815 77 18261946440247376055", "13540713 5 18271229595868313311", "13583140 156 18335999639658531515", "14114211 68 18043561410879380332", "14787075 74 17767684228043738116", "14790565 3 18193000550005584681", "14955137 171 17834402224039060403", "15238133 3 17488461876170515113", "16752209 62 16630812080156218321", "16945 1 18340477864075693939", "17980427 23 18123436515627749794", "17980427 26 18198886171809396020", "1813 80 18048023078657449250", "19784866 34 18337109093692602560", "20691752 17 18040425620707077087", "21033648 29 18121502612150686688", "21421861 104 18335414626173124728", "22393880 68 18342178920465180366", "23366157 5 18186791466193638890", "23402539 116 18339075020879036220", "23419403 2 17180463423439337970", "23559900 14 18412820270802427242", "23566358 27 18408885113848382547", "25147074 1 18271229587178080495", "283562 15 17907008835610175435", "34934 24 18343301500330868685", "350125 39 18119250567048669825", "4340502 62 17385733487128223457", "469060 322 17972330765892548401", "5104073 3 18334293214222282929", "6034566 193 17682423668146517197", "633830 44 18340768268664161004", "7364860 26 18337106770500436754", "9981440 41 18119242007489631384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54101, 10, -2 }, { 894, 10, -2 }, { 402, 10, -2 }, { 135, 10, -2 }, { 602, 10, -2 }, { 199, 10, -2 }, { -2, 10, -1 }, { -366, 10, -2 }, { -107, 10, -2 }, { -412, 10, -2 }, { 67, 10, -2 }, { 21, 10, -2 }, { 18, 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 { 1164723, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2952, 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 "2010.07.16" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.3", "10 0.23", "11 0.28", "12 0.09", "14 0.09", "15 0.09", "16 0.14", "17 -0.29", "18 0.34", "2 -0.68", "20 0.14", "21 -0.28", "22 -0.29", "23 0.49", "24 0.66", "25 -0.12", "26 0.42", "27 0.06", "28 0.14", "29 0.1", "3 -0.68", "4 -0.57", "41 0.15", "45 0.4", "48 0.15", "49 0.4", "5 -0.57", "58 0.4", "6 -0.68", "7 -0.19", "8 0.05", "9 -0.19" } }, { 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 { 38, 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "3 9 14 15 hydrophobe", "5 16 18 22 23 25 rings", "7 10 11 16 17 18 20 21 rings", "7 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }