PC-Compounds ::= { { id { id cid 56840773 }, 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 }, element { o, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26 }, aid2 { 25, 48, 27, 49, 5, 6, 13, 11, 12, 7, 28, 29, 9, 10, 8, 30, 31, 14, 32, 33, 11, 15, 12, 16, 17, 18, 34, 35, 36, 19, 20, 21, 37, 22, 38, 23, 39, 24, 40, 25, 41, 26, 42, 23, 43, 24, 44, 45, 46, 27, 27, 47 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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, 45, 46, 47, 48, 49 }, conformers { { x { { 59629, 10, -4 }, { 75884, 10, -4 }, { -10628, 10, -4 }, { -42982, 10, -4 }, { -1078, 10, -4 }, { -21603, 10, -4 }, { 12984, 10, -4 }, { 23823, 10, -4 }, { -20291, 10, -4 }, { -33614, 10, -4 }, { -3139, 10, -3 }, { -44191, 10, -4 }, { -9055, 10, -4 }, { 37692, 10, -4 }, { -8337, 10, -4 }, { -35211, 10, -4 }, { -30146, 10, -4 }, { -56175, 10, -4 }, { 42364, 10, -4 }, { 45845, 10, -4 }, { -7352, 10, -4 }, { -47294, 10, -4 }, { -18282, 10, -4 }, { -57796, 10, -4 }, { 55189, 10, -4 }, { 58671, 10, -4 }, { 63343, 10, -4 }, { -1087, 10, -4 }, { -385, 10, -3 }, { 13149, 10, -4 }, { 15895, 10, -4 }, { 23826, 10, -4 }, { 21283, 10, -4 }, { -4115, 10, -4 }, { -18738, 10, -4 }, { -3062, 10, -4 }, { 183, 10, -4 }, { -27216, 10, -4 }, { -38573, 10, -4 }, { -64554, 10, -4 }, { 35983, 10, -4 }, { 42307, 10, -4 }, { 1837, 10, -4 }, { -48504, 10, -4 }, { -17633, 10, -4 }, { -67267, 10, -4 }, { 64916, 10, -4 }, { 52649, 10, -4 }, { 80047, 10, -4 } }, y { { 18304, 10, -4 }, { 3055, 10, -4 }, { -10405, 10, -4 }, { 13141, 10, -4 }, { -15268, 10, -4 }, { -2422, 10, -4 }, { -10139, 10, -4 }, { -14892, 10, -4 }, { 11496, 10, -4 }, { -855, 10, -3 }, { 18993, 10, -4 }, { -269, 10, -4 }, { -13731, 10, -4 }, { -10088, 10, -4 }, { 1792, 10, -3 }, { -22514, 10, -4 }, { 32854, 10, -4 }, { -6311, 10, -4 }, { 201, 10, -3 }, { -17737, 10, -4 }, { 31791, 10, -4 }, { -28306, 10, -4 }, { 39271, 10, -4 }, { -20184, 10, -4 }, { 646, 10, -3 }, { -13288, 10, -4 }, { -119, 10, -3 }, { -26236, 10, -4 }, { -12241, 10, -4 }, { 78, 10, -3 }, { -13045, 10, -4 }, { -25864, 10, -4 }, { -11619, 10, -4 }, { -5593, 10, -4 }, { -15586, 10, -4 }, { -22809, 10, -4 }, { 12586, 10, -4 }, { -29169, 10, -4 }, { 38936, 10, -4 }, { -163, 10, -4 }, { 7972, 10, -4 }, { -27168, 10, -4 }, { 36741, 10, -4 }, { -39091, 10, -4 }, { 50104, 10, -4 }, { -24602, 10, -4 }, { -19343, 10, -4 }, { 22202, 10, -4 }, { -3503, 10, -4 } }, z { { -11811, 10, -4 }, { 4795, 10, -4 }, { 8065, 10, -4 }, { -4411, 10, -4 }, { -1614, 10, -4 }, { 3843, 10, -4 }, { 1497, 10, -4 }, { -8277, 10, -4 }, { 3421, 10, -4 }, { 134, 10, -4 }, { -827, 10, -4 }, { -3987, 10, -4 }, { 22026, 10, -4 }, { -4821, 10, -4 }, { 7089, 10, -4 }, { 461, 10, -4 }, { -1267, 10, -4 }, { -7695, 10, -4 }, { -9957, 10, -4 }, { 3521, 10, -4 }, { 6559, 10, -4 }, { -3297, 10, -4 }, { 2372, 10, -4 }, { -7383, 10, -4 }, { -6751, 10, -4 }, { 6725, 10, -4 }, { 159, 10, -3 }, { -1535, 10, -4 }, { -11793, 10, -4 }, { 1291, 10, -4 }, { 11668, 10, -4 }, { -8663, 10, -4 }, { -18445, 10, -4 }, { 2743, 10, -3 }, { 26808, 10, -4 }, { 23323, 10, -4 }, { 11069, 10, -4 }, { 3606, 10, -4 }, { -4506, 10, -4 }, { -10934, 10, -4 }, { -16436, 10, -4 }, { 7601, 10, -4 }, { 9548, 10, -4 }, { -3035, 10, -4 }, { 1958, 10, -4 }, { -10335, 10, -4 }, { 13239, 10, -4 }, { -17351, 10, -4 }, { 10649, 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 "0363524500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1045021, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40662, 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 { "10411042 1 18267582589108803863", "10595046 47 18408322177312639010", "10937287 8 17405151725146696953", "11036077 3 8574439729091977679", "11101153 10 18339081591994298260", "11578080 2 14259974688462930585", "12107183 9 17686051696341850898", "12107698 1 18410007762934214208", "12166972 35 17967534613987666060", "12788726 201 18335976493869290067", "13914758 101 16805592638566389302", "14251764 38 18336835182728222060", "14790565 3 17550114658663694441", "15419008 145 18262221246242741472", "15419008 47 17989481944273258568", "15461852 350 18342179969233921926", "15876981 60 18409168831436040213", "16087824 20 18339642219515397373", "16126227 98 18127697020328167617", "17844677 252 18339369552682901382", "18336668 15 18187085078921793869", "19438510 23 14997669999153568629", "20511986 3 18041266686988607974", "21033650 10 18122089549390350462", "21049683 271 18264491866133125373", "21344244 246 17837760489749686967", "23352939 185 18131074861459810483", "23559900 14 18339071722286273465", "255183 451 17982725574866575487", "329604 57 18412545427028192844", "335352 9 18412819193519575053", "3633792 109 17241030020833204802", "4280585 95 18270110340281158999", "5385378 56 7925092394286475375", "57527585 103 17534378684131743715", "6371009 1 18260265266015994108", "6677587 24 15511616780635686405", "6823239 73 18201422688904423120", "9981440 41 18261682467215385834" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53395, 10, -2 }, { 1642, 10, -2 }, { 373, 10, -2 }, { 108, 10, -2 }, { 2551, 10, -2 }, { 34, 10, -1 }, { 32, 10, -2 }, { -454, 10, -2 }, { -339, 10, -2 }, { -467, 10, -2 }, { 18, 10, -2 }, { 26, 10, -2 }, { -22, 10, -2 }, { -105, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 117934, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2864, 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 { 1, 28, 55, 45, 58, 21, 37, 66, 39, 44, 34, 67, 57, 54, 22, 65, 31, 26, 38, 61, 51, 32, 23, 53, 56, 52, 29, 9, 46, 27, 40, 14, 15, 17, 42, 41, 16, 10, 13, 50, 36, 4, 43, 20, 64, 47, 60, 49, 62, 2, 19, 24, 33, 3, 48, 5, 63, 11, 30, 59, 35, 25, 12, 18, 7, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "37", "1 -0.53", "11 0.31", "12 0.31", "13 0.37", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "3 -0.84", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.45", "49 0.45", "5 0.37", "6 0.1", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 donor", "1 2 donor", "1 3 cation", "1 4 acceptor", "6 10 12 16 18 22 24 rings", "6 14 19 20 25 26 27 rings", "6 4 6 9 10 11 12 rings", "6 9 11 15 17 21 23 rings" } } }, count { heavy-atom 27, 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 35 } } }