PC-Compounds ::= { { id { id cid 46255295 }, 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 }, element { s, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 3, 4, 11, 12, 14, 16, 18, 26, 18, 27, 15, 25, 28, 13, 16, 15, 17, 35, 13, 29, 30, 15, 31, 32, 14, 19, 20, 18, 33, 34, 36, 37, 38, 39, 21, 22, 23, 40, 24, 41, 25, 42, 25, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 13035, 10, -4 }, { -31471, 10, -4 }, { 1177, 10, -3 }, { 9467, 10, -4 }, { 56286, 10, -4 }, { 6968, 10, -3 }, { 36642, 10, -4 }, { -75394, 10, -4 }, { -1799, 10, -3 }, { 5257, 10, -3 }, { 329, 10, -3 }, { 29522, 10, -4 }, { -11071, 10, -4 }, { -1922, 10, -3 }, { 39638, 10, -4 }, { -29929, 10, -4 }, { 64148, 10, -4 }, { 67351, 10, -4 }, { -17561, 10, -4 }, { -41616, 10, -4 }, { -41153, 10, -4 }, { -53428, 10, -4 }, { -52501, 10, -4 }, { -64776, 10, -4 }, { -64313, 10, -4 }, { 58498, 10, -4 }, { 82757, 10, -4 }, { -7423, 10, -3 }, { 6678, 10, -4 }, { 4879, 10, -4 }, { 30058, 10, -4 }, { 31695, 10, -4 }, { 72423, 10, -4 }, { 62253, 10, -4 }, { 54025, 10, -4 }, { 76222, 10, -4 }, { -18959, 10, -4 }, { -24826, 10, -4 }, { -7552, 10, -4 }, { -32051, 10, -4 }, { -54195, 10, -4 }, { -51448, 10, -4 }, { -73953, 10, -4 }, { 67578, 10, -4 }, { 49985, 10, -4 }, { 59182, 10, -4 }, { 90313, 10, -4 }, { 84332, 10, -4 }, { 83839, 10, -4 }, { -66958, 10, -4 }, { -72072, 10, -4 }, { -8397, 10, -3 } }, y { { 10337, 10, -4 }, { 21985, 10, -4 }, { 18129, 10, -4 }, { -3764, 10, -4 }, { -20818, 10, -4 }, { -13157, 10, -4 }, { 44, 10, -4 }, { -22972, 10, -4 }, { 5769, 10, -4 }, { 6979, 10, -4 }, { 18416, 10, -4 }, { 11958, 10, -4 }, { 17579, 10, -4 }, { 27451, 10, -4 }, { 567, 10, -3 }, { 8986, 10, -4 }, { 1773, 10, -4 }, { -12563, 10, -4 }, { 41698, 10, -4 }, { 765, 10, -4 }, { -12724, 10, -4 }, { 6273, 10, -4 }, { -20703, 10, -4 }, { -1706, 10, -4 }, { -15195, 10, -4 }, { -3455, 10, -3 }, { -8987, 10, -4 }, { -36671, 10, -4 }, { 28776, 10, -4 }, { 13215, 10, -4 }, { 7101, 10, -4 }, { 22631, 10, -4 }, { 8564, 10, -4 }, { 2095, 10, -4 }, { 1171, 10, -3 }, { -16048, 10, -4 }, { 4773, 10, -3 }, { 45015, 10, -4 }, { 43705, 10, -4 }, { -17224, 10, -4 }, { 16733, 10, -4 }, { -31094, 10, -4 }, { 2637, 10, -4 }, { -38136, 10, -4 }, { -40268, 10, -4 }, { -36151, 10, -4 }, { -15116, 10, -4 }, { 1583, 10, -4 }, { -10333, 10, -4 }, { -41984, 10, -4 }, { -37697, 10, -4 }, { -41355, 10, -4 } }, z { { -1709, 10, -4 }, { -682, 10, -4 }, { -13927, 10, -4 }, { -1576, 10, -4 }, { -6528, 10, -4 }, { 11475, 10, -4 }, { -15517, 10, -4 }, { -2721, 10, -4 }, { 7493, 10, -4 }, { -93, 10, -4 }, { 10797, 10, -4 }, { 424, 10, -3 }, { 6634, 10, -4 }, { 1676, 10, -4 }, { -5022, 10, -4 }, { 305, 10, -3 }, { -689, 10, -3 }, { -2627, 10, -4 }, { -1394, 10, -4 }, { 1556, 10, -4 }, { 5081, 10, -4 }, { -3414, 10, -4 }, { 3635, 10, -4 }, { -4861, 10, -4 }, { -1336, 10, -4 }, { -3595, 10, -4 }, { 15152, 10, -4 }, { 1102, 10, -4 }, { 11632, 10, -4 }, { 20281, 10, -4 }, { 14029, 10, -4 }, { 5271, 10, -4 }, { -4659, 10, -4 }, { -17679, 10, -4 }, { 878, 10, -3 }, { -8077, 10, -4 }, { 7628, 10, -4 }, { -8878, 10, -4 }, { -5339, 10, -4 }, { 8976, 10, -4 }, { -6269, 10, -4 }, { 6564, 10, -4 }, { -8733, 10, -4 }, { -8537, 10, -4 }, { -7388, 10, -4 }, { 7204, 10, -4 }, { 10146, 10, -4 }, { 12867, 10, -4 }, { 2595, 10, -3 }, { -5132, 10, -4 }, { 11791, 10, -4 }, { -655, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C1CCBF00000001" }, { 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 { 562275, 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 { 4573, 10, -2 } }, { 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 10663820789050212509", "10066227 112 8358253744227756870", "11991303 11 14346088541548977032", "12013929 94 18412827972491133290", "12166972 35 17895196640126897637", "1361 4 18340209596688434046", "13782708 43 18202565051462945972", "13974486 7 18267291213573963523", "14068700 675 18334013903978401221", "14178184 131 17916302917459291151", "14211702 104 18270407088124547046", "14347332 77 18409168775216641408", "14849402 71 12894776087013633722", "14931854 50 17821999944111859955", "15183329 4 16805599278517114146", "15188451 53 18334573526022575744", "15510800 12 18130802156305762687", "16126227 98 9079114462666701365", "16990366 60 18338512061987189891", "20028762 73 18411702063282660734", "2026 5 18335417945904334706", "20621476 66 8790887380243280517", "20691028 202 9007056842368976303", "21033650 10 17240758442347425933", "21095123 293 11527947885289415746", "21130935 74 18200313196474335442", "21197605 99 18343022182177366334", "21267235 1 18337957904675543041", "21424621 283 11024105451999223796", "21585482 111 10087657991355649003", "21585483 132 17969776385639297754", "21781055 127 11383828257161114686", "22002106 203 18057592365025772903", "22224240 67 14764627512439013853", "23522609 53 18052293736111999905", "23559900 14 18336262457108105489", "24771293 8 9367354739066703659", "270888 7 8862952658389177093", "3004659 81 18113614638243761785", "3504750 166 17901101924428450904", "393628 194 8574443015244197571", "439807 62 18411984650154149915", "5104073 3 17774444863471797896", "5470011 282 17749957772884383967", "5718773 13 18411418431751780315", "5758199 1 12967129423819613956", "59682541 35 17774996917235360506", "59682541 52 14634859835046731400", "6138700 20 18410293636311117195", "6327066 14 8646498397235869737", "6328613 192 8574423223332582630", "636775 8 18200888313932651406", "6376802 90 17909272377690758188", "6698420 124 17553208705105017752", "7970288 3 18339363067007945199", "96874 4 18186794760660460346", "9689198 14 10087641524471127876" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52903, 10, -2 }, { 2397, 10, -2 }, { 395, 10, -2 }, { 101, 10, -2 }, { 1433, 10, -2 }, { 24, 10, -2 }, { -4, 10, -2 }, { 2613, 10, -2 }, { -118, 10, -2 }, { -375, 10, -2 }, { 7, 10, -2 }, { 138, 10, -2 }, { -4, 10, -2 }, { -5, 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 { 1085758, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3075, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 140, 128, 54, 41, 142, 90, 161, 151, 122, 10, 136, 114, 52, 168, 50, 165, 150, 56, 55, 36, 61, 70, 134, 109, 12, 110, 126, 40, 19, 103, 144, 59, 149, 99, 91, 119, 65, 98, 79, 93, 182, 167, 184, 84, 105, 132, 146, 88, 154, 141, 123, 112, 85, 111, 173, 71, 155, 53, 51, 125, 127, 117, 96, 66, 92, 135, 113, 139, 21, 181, 68, 148, 183, 107, 179, 175, 163, 6, 28, 80, 164, 26, 78, 159, 86, 108, 162, 124, 82, 11, 169, 49, 15, 147, 138, 130, 75, 174, 43, 120, 69, 23, 45, 106, 4, 48, 121, 116, 177, 42, 77, 102, 74, 152, 57, 35, 5, 171, 73, 62, 145, 67, 104, 170, 101, 81, 178, 115, 118, 95, 22, 44, 176, 16, 24, 156, 63, 34, 153, 25, 76, 166, 172, 97, 31, 17, 3, 83, 72, 39, 60, 58, 131, 87, 14, 180, 137, 38, 27, 20, 7, 2, 33, 94, 129, 9, 30, 47, 133, 100, 158, 157, 37, 89, 18, 32, 8, 143, 160, 46, 29, 64, 13 } } } } }, 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 { "33", "1 1.09", "10 -0.73", "11 0.29", "12 0.17", "13 0.05", "14 -0.04", "15 0.57", "16 0.43", "17 0.3", "18 0.56", "19 0.18", "2 -0.28", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "27 0.28", "28 0.28", "3 -0.65", "35 0.37", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.56", "6 -0.56", "7 -0.57", "8 -0.36", "9 -0.57" } }, { 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 { 11, 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 { "9", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 9 13 14 16 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 28, 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 2 } } }