PC-Compounds ::= { { id { id cid 62166318 }, 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 }, element { o, o, n, n, n, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 17, 17, 19, 19, 20, 21, 21, 21 }, aid2 { 6, 7, 16, 8, 16, 33, 18, 21, 37, 18, 20, 9, 10, 22, 11, 12, 13, 14, 23, 24, 25, 26, 27, 28, 13, 29, 14, 30, 31, 32, 16, 17, 19, 18, 34, 20, 35, 36, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -52499, 10, -4 }, { 999, 10, -3 }, { 2779, 10, -4 }, { 58949, 10, -4 }, { 53144, 10, -4 }, { -58615, 10, -4 }, { -38931, 10, -4 }, { -11125, 10, -4 }, { -66014, 10, -4 }, { -6792, 10, -3 }, { -31023, 10, -4 }, { -32937, 10, -4 }, { -17121, 10, -4 }, { -19034, 10, -4 }, { 26449, 10, -4 }, { 12252, 10, -4 }, { 3612, 10, -3 }, { 49207, 10, -4 }, { 30111, 10, -4 }, { 43466, 10, -4 }, { 72749, 10, -4 }, { -51105, 10, -4 }, { -59167, 10, -4 }, { -70877, 10, -4 }, { -73642, 10, -4 }, { -62345, 10, -4 }, { -72823, 10, -4 }, { -75625, 10, -4 }, { -35527, 10, -4 }, { -39049, 10, -4 }, { -11699, 10, -4 }, { -14501, 10, -4 }, { 6126, 10, -4 }, { 33517, 10, -4 }, { 23161, 10, -4 }, { 46859, 10, -4 }, { 55577, 10, -4 }, { 77026, 10, -4 }, { 7419, 10, -3 }, { 78388, 10, -4 } }, y { { 2853, 10, -4 }, { -14559, 10, -4 }, { 681, 10, -3 }, { -14211, 10, -4 }, { 8543, 10, -4 }, { -697, 10, -3 }, { 3826, 10, -4 }, { 5819, 10, -4 }, { -17023, 10, -4 }, { -72, 10, -4 }, { -7163, 10, -4 }, { 15811, 10, -4 }, { -6165, 10, -4 }, { 16807, 10, -4 }, { 953, 10, -4 }, { -3076, 10, -4 }, { -8616, 10, -4 }, { -4344, 10, -4 }, { 14314, 10, -4 }, { 1756, 10, -3 }, { -11099, 10, -4 }, { -1241, 10, -3 }, { -21937, 10, -4 }, { -24715, 10, -4 }, { -12038, 10, -4 }, { 706, 10, -3 }, { -7299, 10, -4 }, { 5672, 10, -4 }, { -16537, 10, -4 }, { 24401, 10, -4 }, { -15095, 10, -4 }, { 2621, 10, -3 }, { 15797, 10, -4 }, { -19108, 10, -4 }, { 22221, 10, -4 }, { 27825, 10, -4 }, { -23282, 10, -4 }, { -6554, 10, -4 }, { -4287, 10, -4 }, { -20243, 10, -4 } }, z { { 2954, 10, -4 }, { 7565, 10, -4 }, { 913, 10, -4 }, { -5247, 10, -4 }, { -1227, 10, -4 }, { -5394, 10, -4 }, { 245, 10, -3 }, { 1425, 10, -4 }, { 3298, 10, -4 }, { -15254, 10, -4 }, { 5811, 10, -4 }, { -1422, 10, -4 }, { 5298, 10, -4 }, { -1934, 10, -4 }, { 2122, 10, -4 }, { 3904, 10, -4 }, { -754, 10, -4 }, { -232, 10, -3 }, { 3325, 10, -4 }, { 1575, 10, -4 }, { -7087, 10, -4 }, { -11286, 10, -4 }, { 10284, 10, -4 }, { -2779, 10, -4 }, { 9382, 10, -4 }, { -21422, 10, -4 }, { -21846, 10, -4 }, { -9994, 10, -4 }, { 8943, 10, -4 }, { -4055, 10, -4 }, { 8068, 10, -4 }, { -4969, 10, -4 }, { -2441, 10, -4 }, { -1786, 10, -4 }, { 5898, 10, -4 }, { 2496, 10, -4 }, { -8282, 10, -4 }, { 1909, 10, -4 }, { -15537, 10, -4 }, { -918, 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 "03B4952E00000001" }, { 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 { 77827, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40595, 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 { "10087517 78 14273724128607772007", "10366900 7 17530967964391674064", "10670039 82 17604148125847913964", "10968037 39 18260267464986307043", "11315181 36 17822019704565110129", "11524674 6 16128656366808284079", "117890 112 10665228150589810806", "12011746 2 18113336409797758925", "12166972 35 18410860970888499824", "12236239 1 17846782905467038905", "12616971 3 14476952406897187849", "13288520 33 18342458136827104629", "13533116 47 17918276450477611674", "13668630 136 17560807602389951406", "13862211 1 18336827503300329746", "1420 363 18409169930789359739", "14251764 18 18131071541608430092", "14350574 20 18413390921584497028", "14528608 73 18334292080588370769", "15048467 5 11314030175405515430", "15183329 4 18335137561853805898", "15716309 27 17775287175367489023", "17093844 174 11959731560878828143", "17834072 33 18202561804472866921", "17844677 252 18343309149657398296", "1813 80 14548743915031708512", "18222031 100 17313103059884479716", "18681886 176 18408320003995728080", "19489759 90 16515680044696074837", "200 152 18202282511545401145", "20281389 69 9295292746602183119", "20645477 70 18272937085881081422", "21150785 3 17167866369742492510", "21236236 1 18341332211303932905", "21267235 1 18409736166281914731", "21315759 40 16988844981851193759", "221357 26 18411418402019610944", "23035841 295 17203610402346160271", "23402539 116 18411979153281949781", "23522609 53 18125755393703158840", "23559900 14 18337386166802855009", "29717793 49 18273496766741839852", "300161 21 7781514806512847896", "3004659 81 18335138687657294872", "34797466 226 17488753392459503500", "3545911 37 18113901554458402138", "4214541 1 18410577245179815704", "4325135 7 18273213088842480415", "465052 167 17989491848203955460", "5104073 3 18410011000870363257", "59755656 215 18187365407073969402", "59755656 520 17312818303505789219", "7226269 152 11241962677748315031", "7495541 125 17274818094769182832", "9996256 80 18412827975461806450" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40549, 10, -2 }, { 1898, 10, -2 }, { 169, 10, -2 }, { 85, 10, -2 }, { 56, 10, -2 }, { 25, 10, -2 }, { 16, 10, -2 }, { -669, 10, -2 }, { 546, 10, -2 }, { -48, 10, -2 }, { -4, 10, -2 }, { 7, 10, -1 }, { -1, 10, -1 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 852464, 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 { 2281, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 14, 18, 8, 9, 19, 5, 6, 17, 21, 13, 12, 4, 7, 20, 3, 10, 16, 11, 2 } } } } }, 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 { "28", "1 -0.36", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.09", "16 0.54", "17 -0.15", "18 0.41", "19 -0.15", "2 -0.57", "20 0.16", "21 0.37", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "4 -0.87", "5 -0.62", "6 0.28", "7 0.08", "8 0.12" } }, { 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 { 6, 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 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 4 5 18 cation", "3 6 9 10 hydrophobe", "6 5 15 17 18 19 20 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 21, 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 4 } } }