PC-Compounds ::= { { id { id cid 70323550 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 5, 5, 7, 26, 4, 5, 6, 20, 8, 21, 22, 23, 24, 25, 10, 12, 27, 28, 29, 10, 11, 13, 30, 15, 16, 14, 31, 14, 32, 33, 17, 34, 18, 35, 19, 36, 19, 37, 38 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 5, below 20, parity counterclockwise, 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 }, conformers { { x { { 36061, 10, -4 }, { 188, 10, -2 }, { 41735, 10, -4 }, { 55155, 10, -4 }, { 32038, 10, -4 }, { 44052, 10, -4 }, { 7145, 10, -4 }, { 53537, 10, -4 }, { -1692, 10, -3 }, { -5437, 10, -4 }, { -29973, 10, -4 }, { 8243, 10, -4 }, { -15822, 10, -4 }, { -324, 10, -3 }, { -36746, 10, -4 }, { -35784, 10, -4 }, { -49331, 10, -4 }, { -48369, 10, -4 }, { -55143, 10, -4 }, { 37202, 10, -4 }, { 61767, 10, -4 }, { 60191, 10, -4 }, { 48524, 10, -4 }, { 50714, 10, -4 }, { 34606, 10, -4 }, { 17087, 10, -4 }, { 63371, 10, -4 }, { 48433, 10, -4 }, { 47863, 10, -4 }, { -6258, 10, -4 }, { 17605, 10, -4 }, { -24672, 10, -4 }, { -2398, 10, -4 }, { -3236, 10, -3 }, { -30641, 10, -4 }, { -54606, 10, -4 }, { -52895, 10, -4 }, { -64941, 10, -4 } }, y { { -11667, 10, -4 }, { 4164, 10, -4 }, { 11796, 10, -4 }, { 8247, 10, -4 }, { -83, 10, -4 }, { 16515, 10, -4 }, { -3865, 10, -4 }, { 3792, 10, -4 }, { -5818, 10, -4 }, { 21, 10, -2 }, { 364, 10, -4 }, { -17747, 10, -4 }, { -19702, 10, -4 }, { -25665, 10, -4 }, { 3994, 10, -4 }, { 2691, 10, -4 }, { 9953, 10, -4 }, { 865, 10, -3 }, { 12282, 10, -4 }, { 20012, 10, -4 }, { 16994, 10, -4 }, { 274, 10, -4 }, { 8592, 10, -4 }, { 25201, 10, -4 }, { 19381, 10, -4 }, { 14181, 10, -4 }, { 2075, 10, -4 }, { 11471, 10, -4 }, { -552, 10, -3 }, { 12936, 10, -4 }, { -23101, 10, -4 }, { -26022, 10, -4 }, { -36477, 10, -4 }, { 2251, 10, -4 }, { -78, 10, -4 }, { 12781, 10, -4 }, { 10463, 10, -4 }, { 16922, 10, -4 } }, z { { -264, 10, -3 }, { -1316, 10, -4 }, { -1822, 10, -4 }, { 478, 10, -3 }, { -2077, 10, -4 }, { -16193, 10, -4 }, { -1284, 10, -4 }, { 19259, 10, -4 }, { -427, 10, -4 }, { -457, 10, -4 }, { 431, 10, -4 }, { -2081, 10, -4 }, { -1222, 10, -4 }, { -2049, 10, -4 }, { -11209, 10, -4 }, { 12895, 10, -4 }, { -10387, 10, -4 }, { 1372, 10, -3 }, { 2078, 10, -4 }, { 3872, 10, -4 }, { 4515, 10, -4 }, { -824, 10, -4 }, { -22299, 10, -4 }, { -16431, 10, -4 }, { -20942, 10, -4 }, { -805, 10, -4 }, { 23755, 10, -4 }, { 2516, 10, -3 }, { 20087, 10, -4 }, { 164, 10, -4 }, { -2763, 10, -4 }, { -1211, 10, -4 }, { -2672, 10, -4 }, { -21007, 10, -4 }, { 22069, 10, -4 }, { -1945, 10, -3 }, { 23424, 10, -4 }, { 272, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04310D5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556743, 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 { 30446, 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 { "10 15 17968103048772683449", "10014705 185 18411979203987815191", "10670039 82 18265916691242806924", "11089746 13 17418091027569664896", "11543360 7 15195284244012163598", "12236239 1 17703789172745150965", "12390115 104 18269293377023497891", "12403259 118 17749112209867182573", "12596602 18 16008752428401498732", "12616971 3 17894344514725948596", "12633257 1 18337105765425511076", "12892183 10 16153706509768476065", "13533116 47 17917712341220955206", "13544653 18 9655574102157162415", "13583140 156 16515669053283836439", "13631057 29 18200583831027749607", "13675066 3 17313106345254723742", "13740256 8 9799399049449550757", "1420 369 7997970163120166864", "14251758 9 18113613457169868970", "14251764 30 13118270448542665136", "14341114 176 15936412238589949468", "14528608 73 16415193486104524048", "15188451 53 14851899101169429409", "15348495 7 16732989751217619168", "15375358 24 17632297917168288334", "17870717 6 13470688140354968277", "1813 80 10881401997797942883", "18222031 100 10809345559153261194", "193927 3 8862946103899792320", "19784866 140 11240003330425333493", "19784866 34 18343021060657521715", "200 152 10592047942453270821", "204376 136 18409453583219803695", "20645477 56 18334292084820034844", "20645477 70 14836137533176372636", "21033650 10 16700644266891574848", "21236236 1 18339924922061334095", "22182313 1 17897438402675507966", "22224240 67 18335146389055896371", "22950370 63 8214140776307056219", "23402539 116 18202277022033845429", "23402655 69 17917991667890773551", "23503953 91 18335133237486116992", "23522609 53 7996846613083480478", "23559900 14 18202012045007616270", "2767999 5 18343577443220955656", "2838139 119 17846777390655236400", "2916195 48 17988918994034857217", "293599 30 18413393137275886336", "300161 21 17917988369371668716", "3004659 81 13326583925883741308", "312425 54 14923942353441728161", "34797466 226 15482669108623192737", "351380 3 8430316839850019120", "4259306 186 10807940344596274188", "465052 167 7853566933263305488", "474 4 18341617005619904523", "495365 180 17489586754102292982", "5104073 3 18115583898139662360", "53917941 68 18200579385113833055", "543368 44 17561078108099341641", "5924683 9 17168433782662839659", "59682541 52 16343150095344226501", "633830 44 18058461919413193735", "7970288 3 8935000347901114049" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38016, 10, -2 }, { 1351, 10, -2 }, { 189, 10, -2 }, { 13, 10, -1 }, { 422, 10, -2 }, { 118, 10, -2 }, { -28, 10, -2 }, { -856, 10, -2 }, { -239, 10, -2 }, { 12, 10, -2 }, { 38, 10, -2 }, { 45, 10, -2 }, { -5, 10, -1 }, { -45, 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 { 802108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2143, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 39, 38, 10, 36, 2, 47, 40, 48, 43, 23, 24, 25, 6, 49, 45, 35, 37, 17, 14, 9, 15, 42, 20, 30, 4, 13, 8, 18, 46, 7, 27, 28, 26, 19, 34, 29, 32, 33, 31, 3, 41, 44, 21, 12, 11, 5, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.55", "26 0.37", "3 0.06", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "5 0.57", "7 0.12" } }, { 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 { 5, 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 { "6", "1 1 acceptor", "1 2 donor", "1 6 hydrophobe", "1 8 hydrophobe", "6 11 15 16 17 18 19 rings", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }