PC-Compounds ::= { { id { id cid 53383471 }, 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 }, element { s, f, f, f, f, f, f, n, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 37, 37, 37 }, aid2 { 18, 37, 35, 35, 35, 36, 36, 36, 12, 15, 16, 14, 20, 43, 16, 17, 14, 22, 13, 14, 38, 18, 39, 40, 17, 21, 19, 23, 41, 42, 24, 25, 22, 30, 26, 44, 31, 27, 45, 28, 46, 29, 47, 27, 48, 49, 32, 36, 32, 35, 33, 50, 34, 51, 52, 34, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 8, top 13, bottom 14, below 38, parity any, 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 }, conformers { { x { { -84, 10, -4 }, { 18337, 10, -4 }, { 40022, 10, -4 }, { 30226, 10, -4 }, { 46368, 10, -4 }, { 51027, 10, -4 }, { 60835, 10, -4 }, { -6496, 10, -4 }, { -19892, 10, -4 }, { 3501, 10, -4 }, { -30841, 10, -4 }, { -8601, 10, -4 }, { -9969, 10, -4 }, { -2003, 10, -3 }, { -15462, 10, -4 }, { 4666, 10, -4 }, { -899, 10, -3 }, { 1956, 10, -4 }, { 16251, 10, -4 }, { -31377, 10, -4 }, { -28287, 10, -4 }, { -38042, 10, -4 }, { -15552, 10, -4 }, { 26561, 10, -4 }, { 17123, 10, -4 }, { -3467, 10, -3 }, { -28435, 10, -4 }, { 37743, 10, -4 }, { 28305, 10, -4 }, { -36359, 10, -4 }, { -50422, 10, -4 }, { 38615, 10, -4 }, { -48693, 10, -4 }, { -55617, 10, -4 }, { 29226, 10, -4 }, { 4877, 10, -3 }, { -11711, 10, -4 }, { 288, 10, -4 }, { -10776, 10, -4 }, { -19318, 10, -4 }, { 3416, 10, -4 }, { 11102, 10, -4 }, { -12644, 10, -4 }, { -33303, 10, -4 }, { -10793, 10, -4 }, { 25876, 10, -4 }, { 9079, 10, -4 }, { -44686, 10, -4 }, { -33653, 10, -4 }, { -30966, 10, -4 }, { -55879, 10, -4 }, { 47331, 10, -4 }, { -52965, 10, -4 }, { -65184, 10, -4 }, { -758, 10, -3 }, { -21288, 10, -4 }, { -13511, 10, -4 } }, y { { -39595, 10, -4 }, { 38723, 10, -4 }, { 3743, 10, -3 }, { 41242, 10, -4 }, { -21597, 10, -4 }, { -3513, 10, -4 }, { -737, 10, -3 }, { -1086, 10, -3 }, { 15417, 10, -4 }, { -14836, 10, -4 }, { 3537, 10, -4 }, { -5894, 10, -4 }, { -17103, 10, -4 }, { 4205, 10, -4 }, { -18254, 10, -4 }, { -9083, 10, -4 }, { -20609, 10, -4 }, { -26711, 10, -4 }, { -17, 10, -2 }, { 22454, 10, -4 }, { -2294, 10, -3 }, { 14835, 10, -4 }, { -28063, 10, -4 }, { -8305, 10, -4 }, { 12023, 10, -4 }, { -30343, 10, -4 }, { -3287, 10, -3 }, { -1186, 10, -4 }, { 19142, 10, -4 }, { 34463, 10, -4 }, { 1931, 10, -3 }, { 12537, 10, -4 }, { 38769, 10, -4 }, { 31343, 10, -4 }, { 33821, 10, -4 }, { -8242, 10, -4 }, { -5018, 10, -3 }, { -159, 10, -4 }, { -12406, 10, -4 }, { -22588, 10, -4 }, { -31484, 10, -4 }, { -21208, 10, -4 }, { 18086, 10, -4 }, { -20986, 10, -4 }, { -3008, 10, -3 }, { -19018, 10, -4 }, { 17123, 10, -4 }, { -34178, 10, -4 }, { -3865, 10, -3 }, { 40208, 10, -4 }, { 13612, 10, -4 }, { 18088, 10, -4 }, { 48074, 10, -4 }, { 34947, 10, -4 }, { -53172, 10, -4 }, { -45136, 10, -4 }, { -59214, 10, -4 } }, z { { -31852, 10, -4 }, { 15008, 10, -4 }, { 15948, 10, -4 }, { -3022, 10, -4 }, { -11716, 10, -4 }, { -22856, 10, -4 }, { -3901, 10, -4 }, { 4746, 10, -4 }, { -1277, 10, -4 }, { 24195, 10, -4 }, { -16542, 10, -4 }, { -8676, 10, -4 }, { -19325, 10, -4 }, { -9098, 10, -4 }, { 12025, 10, -4 }, { 12437, 10, -4 }, { 24123, 10, -4 }, { -19206, 10, -4 }, { 7925, 10, -4 }, { -3845, 10, -4 }, { 9153, 10, -4 }, { -13403, 10, -4 }, { 34064, 10, -4 }, { 1242, 10, -4 }, { 10264, 10, -4 }, { 19159, 10, -4 }, { 314, 10, -2 }, { -3098, 10, -4 }, { 5923, 10, -4 }, { 1219, 10, -4 }, { -18313, 10, -4 }, { -757, 10, -4 }, { -378, 10, -3 }, { -13374, 10, -4 }, { 84, 10, -2 }, { -10243, 10, -4 }, { -22944, 10, -4 }, { -11583, 10, -4 }, { -29227, 10, -4 }, { -17817, 10, -4 }, { -9477, 10, -4 }, { -21626, 10, -4 }, { 5246, 10, -4 }, { -243, 10, -4 }, { 43607, 10, -4 }, { -493, 10, -4 }, { 15515, 10, -4 }, { 17375, 10, -4 }, { 38983, 10, -4 }, { 8665, 10, -4 }, { -25766, 10, -4 }, { -4146, 10, -4 }, { -123, 10, -4 }, { -17068, 10, -4 }, { -13275, 10, -4 }, { -21468, 10, -4 }, { -28837, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E912F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705172, 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 { 45887, 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 { "10165383 225 17604432864677801452", "10764073 3 18052012261772385073", "107951 10 18187367567294709343", "11421498 54 16319526848114771577", "11443803 9 18124284195815777815", "11445158 3 17771661041432036046", "11763715 3 17616537697594198158", "1200032 147 17411911574833241641", "12058002 1 17615728079152918252", "12107698 1 18337663213140561295", "12160290 23 17823678945153106375", "12788726 201 17462288254953085401", "13540713 4 18338238284040526264", "15082195 135 17554015790580852613", "15131766 46 17127621117335164001", "15219462 58 17968369173573805922", "15484559 13 18120076300534317845", "19319366 153 17824535271405876530", "20465049 17 18339640015020755449", "22182313 1 18265900344565239768", "229495 10 18055081114262408490", "23559900 14 16837383725500930237", "23845131 108 17895181153265683713", "244849 19 18339361967828263400", "3380486 145 17763180641501599511", "376196 1 18337939096565750837", "4058900 60 17681558035200399833", "469060 322 17262147537672232450", "508180 173 17988077782072987808", "5252454 2 17603860057705902801", "550186 7 18261969526045265031", "57527295 17 18334850628744146026", "57527585 21 17684081766282983244", "6009941 240 18187370892380020950", "7288768 16 18116129212541244985", "7399639 24 17906177609251460544", "9658208 31 18113899355556732361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70173, 10, -2 }, { 1007, 10, -2 }, { 646, 10, -2 }, { 313, 10, -2 }, { 373, 10, -2 }, { 34, 10, -2 }, { 65, 10, -2 }, { 1013, 10, -2 }, { -406, 10, -2 }, { -345, 10, -2 }, { -13, 10, -2 }, { -131, 10, -2 }, { -474, 10, -2 }, { 458, 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 { 1543883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3861, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 25, 14, 27, 19, 21, 17, 13, 23, 11, 9, 7, 26, 18, 6, 4, 12, 24, 16, 5, 22, 3, 10, 15, 8, 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 { "48", "1 -0.46", "10 -0.57", "11 -0.57", "12 0.44", "14 0.01", "15 -0.15", "16 0.13", "17 0.23", "18 0.23", "19 0.05", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.23", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.14", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 1.16", "36 1.16", "37 0.23", "4 -0.34", "43 0.27", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.34", "7 -0.34", "8 0.05", "9 0.03" } }, { 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 { 8, 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 37 hydrophobe", "1 9 donor", "3 8 10 16 cation", "3 9 11 14 cation", "5 8 10 15 16 17 rings", "5 9 11 14 20 22 rings", "6 15 17 21 23 26 27 rings", "6 19 24 25 28 29 32 rings", "6 20 22 30 31 33 34 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }