PC-Compounds ::= { { id { id cid 5351805 }, 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 { n, n, n, n, n, n, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 7, 9, 16, 10, 17, 31, 19, 21, 23, 17, 21, 12, 42, 21, 43, 44, 8, 13, 11, 12, 14, 18, 11, 15, 24, 14, 15, 25, 26, 27, 28, 29, 30, 20, 32, 33, 34, 20, 22, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 { { 42484, 10, -4 }, { -12556, 10, -4 }, { -4581, 10, -3 }, { -22879, 10, -4 }, { 17359, 10, -4 }, { -33778, 10, -4 }, { 28672, 10, -4 }, { 19578, 10, -4 }, { 47096, 10, -4 }, { 1141, 10, -4 }, { 5947, 10, -4 }, { 24633, 10, -4 }, { 23424, 10, -4 }, { 39107, 10, -4 }, { 9862, 10, -4 }, { 51168, 10, -4 }, { -2356, 10, -3 }, { 61752, 10, -4 }, { -46698, 10, -4 }, { -35575, 10, -4 }, { -34207, 10, -4 }, { -59607, 10, -4 }, { -57554, 10, -4 }, { -831, 10, -4 }, { 29746, 10, -4 }, { 42956, 10, -4 }, { 6285, 10, -4 }, { 48008, 10, -4 }, { 61637, 10, -4 }, { 51107, 10, -4 }, { -14523, 10, -4 }, { 67862, 10, -4 }, { 6479, 10, -3 }, { 64139, 10, -4 }, { -3604, 10, -3 }, { -58704, 10, -4 }, { -67468, 10, -4 }, { -62622, 10, -4 }, { -59933, 10, -4 }, { -55068, 10, -4 }, { -66461, 10, -4 }, { 22947, 10, -4 }, { -41758, 10, -4 }, { -25025, 10, -4 } }, y { { 4426, 10, -4 }, { 16685, 10, -4 }, { -6546, 10, -4 }, { -2137, 10, -4 }, { -25212, 10, -4 }, { -20595, 10, -4 }, { 7639, 10, -4 }, { -202, 10, -3 }, { -832, 10, -3 }, { 13685, 10, -4 }, { 1065, 10, -4 }, { -15533, 10, -4 }, { 20314, 10, -4 }, { -18002, 10, -4 }, { 23299, 10, -4 }, { 15033, 10, -4 }, { 8796, 10, -4 }, { -11542, 10, -4 }, { 4063, 10, -4 }, { 12073, 10, -4 }, { -9312, 10, -4 }, { 7161, 10, -4 }, { -1502, 10, -3 }, { -6454, 10, -4 }, { 28263, 10, -4 }, { -27802, 10, -4 }, { 33201, 10, -4 }, { 18063, 10, -4 }, { 12014, 10, -4 }, { 23736, 10, -4 }, { 26632, 10, -4 }, { -4878, 10, -4 }, { -10548, 10, -4 }, { -21795, 10, -4 }, { 20722, 10, -4 }, { 16101, 10, -4 }, { 9285, 10, -4 }, { -1005, 10, -4 }, { -14835, 10, -4 }, { -25153, 10, -4 }, { -11902, 10, -4 }, { -33609, 10, -4 }, { -26549, 10, -4 }, { -22728, 10, -4 } }, z { { -306, 10, -3 }, { 2945, 10, -4 }, { -2632, 10, -4 }, { -7354, 10, -4 }, { 11661, 10, -4 }, { -17181, 10, -4 }, { -1599, 10, -4 }, { 3361, 10, -4 }, { 426, 10, -4 }, { 1435, 10, -4 }, { 4829, 10, -4 }, { 7025, 10, -4 }, { -493, 10, -3 }, { 5191, 10, -4 }, { -3437, 10, -4 }, { -827, 10, -3 }, { 951, 10, -4 }, { -1181, 10, -4 }, { 5505, 10, -4 }, { 7547, 10, -4 }, { -871, 10, -3 }, { 12275, 10, -4 }, { -4797, 10, -4 }, { 8808, 10, -4 }, { -8798, 10, -4 }, { 7815, 10, -4 }, { -6147, 10, -4 }, { -18321, 10, -4 }, { -9187, 10, -4 }, { -1604, 10, -4 }, { 355, 10, -3 }, { 4999, 10, -4 }, { -11656, 10, -4 }, { 187, 10, -3 }, { 14103, 10, -4 }, { 18554, 10, -4 }, { 496, 10, -3 }, { 18911, 10, -4 }, { -1548, 10, -3 }, { -1486, 10, -4 }, { 598, 10, -4 }, { 13486, 10, -4 }, { -1879, 10, -3 }, { -21787, 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 "0051A97D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1008461, 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 { 45693, 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 { "10090160 65 17967252001277060104", "10616163 171 18272089452431278271", "11545043 162 15913325827575510111", "12107183 9 17763186843460859857", "12236239 1 18343305872538971769", "12553582 1 18335972095500355963", "12596602 18 17775283884789525249", "12616971 3 18409165506772571732", "12788726 201 18059588944454080545", "13167823 11 18413108359580257257", "13862211 1 18261108535689639834", "14251764 18 18272375274500058505", "14576447 43 18335698326190976338", "14767858 380 18187097148286076886", "15183329 4 18335687318764920565", "15188451 53 16128075850580773813", "15196674 1 18410573980856509833", "15250474 111 18271799159649429647", "15375462 189 18410853235382789849", "15537594 2 18411143541075836079", "15788980 27 18186518787051311925", "17349148 13 17967531242860454992", "17492 89 18046624500072458058", "17857418 61 18412822491089314701", "1813 80 18188501185035997084", "200 152 18409450275704634816", "20028762 73 18412824656164996646", "20511986 3 18343291574629864057", "20612939 158 18259987101820927708", "20645477 70 17894915148022837496", "21267235 1 18336555910995751338", "21315763 178 18411981364414582141", "21709351 56 18113898213480527716", "22950370 63 18413108355200796509", "235170 7 16298660612215833495", "23522609 53 18124908782571382537", "23559900 14 18262796406107729009", "2871803 45 18187359922284246044", "3004659 81 18334008389155243297", "314194 84 18408045095549175123", "3411729 13 16844433016052205312", "34797466 226 16773522174145434128", "351380 3 18411698781294117607", "46194498 28 17095521854751456349", "463206 1 18336548308297164394", "5104073 3 17988367078432668385", "559249 180 18343301449318437589", "602551 16 16558459889626113678", "9981440 41 17187275210942280801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44344, 10, -2 }, { 1418, 10, -2 }, { 239, 10, -2 }, { 103, 10, -2 }, { 514, 10, -2 }, { 19, 10, -2 }, { -1, 10, -1 }, { 393, 10, -2 }, { -24, 10, -2 }, { -112, 10, -2 }, { -12, 10, -2 }, { 8, 10, -1 }, { 31, 10, -2 }, { -218, 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 { 957118, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2368, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 23, 11, 20, 16, 9, 12, 18, 22, 7, 4, 13, 19, 15, 10, 14, 17, 21, 8, 3, 24, 6, 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 -0.57", "10 0.1", "11 -0.15", "12 0.35", "13 -0.15", "14 -0.14", "15 -0.15", "16 0.37", "17 0.41", "18 0.14", "19 0.22", "2 -0.6", "20 -0.15", "21 0.77", "22 0.14", "23 0.49", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.21", "31 0.4", "35 0.15", "4 -0.62", "42 0.4", "43 0.4", "44 0.4", "5 -0.85", "6 -0.9", "7 0.1", "8 0.09", "9 -0.04" } }, { 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 { 2, 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 { "9", "1 1 cation", "1 2 donor", "1 5 acceptor", "1 5 donor", "1 6 donor", "4 3 4 6 21 cation", "6 1 7 8 9 12 14 rings", "6 3 4 17 19 20 21 rings", "6 7 8 10 11 13 15 rings" } } }, count { heavy-atom 23, 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 9 } } }