PC-Compounds ::= { { id { id cid 60575692 }, 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 }, element { o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 12, 13, 19, 25, 18, 24, 10, 18, 41, 20, 24, 47, 8, 9, 10, 11, 12, 31, 32, 13, 33, 34, 35, 36, 14, 15, 37, 38, 39, 40, 16, 42, 17, 43, 19, 44, 19, 45, 20, 21, 22, 46, 23, 26, 24, 27, 28, 48, 49, 29, 50, 30, 51, 52, 53, 54, 30, 55, 56 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -48127, 10, -4 }, { -24126, 10, -4 }, { 5121, 10, -4 }, { 29249, 10, -4 }, { -1622, 10, -4 }, { 18835, 10, -4 }, { -26034, 10, -4 }, { -39237, 10, -4 }, { -24305, 10, -4 }, { -14416, 10, -4 }, { -25516, 10, -4 }, { -51023, 10, -4 }, { -36723, 10, -4 }, { -18032, 10, -4 }, { -32532, 10, -4 }, { -17561, 10, -4 }, { -32062, 10, -4 }, { 7057, 10, -4 }, { -24576, 10, -4 }, { 19346, 10, -4 }, { 30624, 10, -4 }, { 42877, 10, -4 }, { 42602, 10, -4 }, { 29793, 10, -4 }, { -22378, 10, -4 }, { 54921, 10, -4 }, { 54221, 10, -4 }, { -29061, 10, -4 }, { 66519, 10, -4 }, { 66166, 10, -4 }, { -37756, 10, -4 }, { -41791, 10, -4 }, { -15416, 10, -4 }, { -22978, 10, -4 }, { -15716, 10, -4 }, { -13995, 10, -4 }, { -59816, 10, -4 }, { -53704, 10, -4 }, { -38714, 10, -4 }, { -35312, 10, -4 }, { 1412, 10, -4 }, { -12231, 10, -4 }, { -383, 10, -2 }, { -11369, 10, -4 }, { -37509, 10, -4 }, { 31116, 10, -4 }, { 9909, 10, -4 }, { -27007, 10, -4 }, { -11669, 10, -4 }, { 55417, 10, -4 }, { 54168, 10, -4 }, { -24821, 10, -4 }, { -39758, 10, -4 }, { -27823, 10, -4 }, { 75849, 10, -4 }, { 75223, 10, -4 } }, y { { -26778, 10, -4 }, { 38775, 10, -4 }, { -7573, 10, -4 }, { -118, 10, -3 }, { -18705, 10, -4 }, { -5974, 10, -4 }, { -18042, 10, -4 }, { -24463, 10, -4 }, { -23107, 10, -4 }, { -23477, 10, -4 }, { -2638, 10, -4 }, { -22012, 10, -4 }, { -20376, 10, -4 }, { 4638, 10, -4 }, { 4004, 10, -4 }, { 18555, 10, -4 }, { 1792, 10, -3 }, { -11155, 10, -4 }, { 25196, 10, -4 }, { -7548, 10, -4 }, { -5906, 10, -4 }, { -2293, 10, -4 }, { -627, 10, -4 }, { -2569, 10, -4 }, { 45931, 10, -4 }, { -467, 10, -4 }, { 2821, 10, -4 }, { 5946, 10, -3 }, { 2975, 10, -4 }, { 4613, 10, -4 }, { -35348, 10, -4 }, { -21381, 10, -4 }, { -19343, 10, -4 }, { -34023, 10, -4 }, { -20693, 10, -4 }, { -34425, 10, -4 }, { -27441, 10, -4 }, { -114, 10, -2 }, { -9668, 10, -4 }, { -24537, 10, -4 }, { -21976, 10, -4 }, { 39, 10, -4 }, { -1251, 10, -4 }, { 23822, 10, -4 }, { 23042, 10, -4 }, { -7179, 10, -4 }, { -7142, 10, -4 }, { 40724, 10, -4 }, { 47243, 10, -4 }, { -1693, 10, -4 }, { 4145, 10, -4 }, { 65121, 10, -4 }, { 58311, 10, -4 }, { 65274, 10, -4 }, { 4383, 10, -4 }, { 7292, 10, -4 } }, z { { 15224, 10, -4 }, { -5461, 10, -4 }, { -25379, 10, -4 }, { 26917, 10, -4 }, { -6032, 10, -4 }, { 693, 10, -3 }, { -2151, 10, -4 }, { -7321, 10, -4 }, { 1246, 10, -3 }, { -10774, 10, -4 }, { -3054, 10, -4 }, { 2101, 10, -4 }, { 20904, 10, -4 }, { 6198, 10, -4 }, { -13116, 10, -4 }, { 5389, 10, -4 }, { -13927, 10, -4 }, { -13748, 10, -4 }, { -4674, 10, -4 }, { -6687, 10, -4 }, { -13696, 10, -4 }, { -6529, 10, -4 }, { 7419, 10, -4 }, { 14737, 10, -4 }, { 6761, 10, -4 }, { -13405, 10, -4 }, { 14387, 10, -4 }, { 5554, 10, -4 }, { -6437, 10, -4 }, { 7411, 10, -4 }, { -7841, 10, -4 }, { -175, 10, -2 }, { 17575, 10, -4 }, { 1211, 10, -3 }, { -21301, 10, -4 }, { -10347, 10, -4 }, { -1513, 10, -4 }, { 2588, 10, -4 }, { 22074, 10, -4 }, { 30932, 10, -4 }, { 3085, 10, -4 }, { 14096, 10, -4 }, { -20638, 10, -4 }, { 12591, 10, -4 }, { -21811, 10, -4 }, { -24456, 10, -4 }, { 11613, 10, -4 }, { 15238, 10, -4 }, { 8662, 10, -4 }, { -24198, 10, -4 }, { 25169, 10, -4 }, { -2806, 10, -4 }, { 3513, 10, -4 }, { 14734, 10, -4 }, { -11818, 10, -4 }, { 12777, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C4FCC00000002" }, { 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 { 944015, 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 { 50779, 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 { "10937287 8 17835800794640875541", "11059845 2 17833240075409554322", "11578080 2 17987533515459295595", "11595378 159 18335975433101875626", "12107183 9 17830442887642960034", "12107698 1 18261956361817015080", "12236239 1 17385718132203765598", "12596602 18 17676203623989078846", "12788726 201 18259981591673312323", "133893 2 17547287170112700087", "13583140 156 18201144499894405410", "14068700 675 17604714520043404627", "14347329 18 18200025132722445536", "14565420 104 17618794552986408257", "14856354 85 18265338489939761998", "15163728 17 18052816944748140748", "15439362 3 17691687788502779948", "15684970 41 17905624532927530387", "17844677 252 18410012174276947542", "20600515 1 18054254243191091243", "21033648 29 17846203467487368890", "21033650 10 18263947496234847222", "21304303 282 17897143755714244701", "2132832 1 18041284377737543284", "21792961 116 17775011185697102982", "22956985 138 17035015940487089235", "23559900 14 15648176485303012479", "3380486 145 18271530883698063231", "3418910 222 18115881870339795964", "376196 1 17623566450345339373", "4616759 239 17387123385848190048", "469060 322 18337127742714993395", "497634 4 17312816095934562846", "508706 21 18201993301132480884", "7226269 152 18260261941911708679", "7288768 16 18120657929342908997", "7808743 9 18339362938074614660", "9849439 229 17906168456297130277", "9981440 41 18198048197535202239" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58395, 10, -2 }, { 1326, 10, -2 }, { 486, 10, -2 }, { 192, 10, -2 }, { 2161, 10, -2 }, { 1, 10, 1 }, { 37, 10, -2 }, { -162, 10, -2 }, { 196, 10, -2 }, { -1138, 10, -2 }, { 96, 10, -2 }, { 52, 10, -2 }, { -71, 10, -2 }, { 126, 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 { 126434, 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 { 3165, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 17, 64, 18, 53, 37, 59, 48, 62, 52, 33, 40, 19, 65, 38, 12, 5, 29, 54, 30, 60, 67, 28, 16, 11, 13, 15, 66, 20, 63, 7, 25, 34, 68, 23, 9, 55, 27, 22, 24, 50, 32, 14, 49, 47, 45, 6, 3, 43, 36, 26, 51, 58, 31, 46, 44, 56, 57, 10, 8, 21, 61, 35, 42, 41, 39, 1, 4 } } } } }, 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 { "38", "1 -0.56", "10 0.3", "11 -0.14", "12 0.28", "13 0.28", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.62", "19 0.08", "2 -0.36", "20 0.12", "21 -0.18", "22 0.03", "23 0.09", "24 0.54", "25 0.28", "26 -0.15", "27 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "5 -0.73", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "6 -0.54", "7 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 { 82, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 1 7 8 9 12 13 rings", "6 11 14 15 16 17 19 rings", "6 22 23 26 27 29 30 rings", "6 6 20 21 22 23 24 rings" } } }, count { heavy-atom 30, 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 } } }