PC-Compounds ::= { { id { id cid 68838585 }, 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 { f, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 20, 9, 13, 14, 29, 16, 30, 25, 28, 8, 24, 8, 9, 11, 15, 19, 12, 17, 18, 14, 36, 22, 23, 20, 21, 16, 16, 37, 20, 38, 21, 39, 24, 40, 41, 26, 42, 27, 43, 44, 26, 27, 45, 46, 31, 32, 47, 48, 49, 50, 51, 52, 33, 53, 34, 54, 35, 55, 35, 56, 57 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 53, 54, 55, 56, 57 }, conformers { { x { { -8445, 10, -4 }, { -26989, 10, -4 }, { -63763, 10, -4 }, { -7636, 10, -3 }, { 68545, 10, -4 }, { -46738, 10, -4 }, { -444, 10, -2 }, { -50746, 10, -4 }, { -3364, 10, -3 }, { 13819, 10, -4 }, { -48851, 10, -4 }, { 27964, 10, -4 }, { -1346, 10, -3 }, { -59565, 10, -4 }, { -61434, 10, -4 }, { -65861, 10, -4 }, { 9389, 10, -4 }, { 4608, 10, -4 }, { -29488, 10, -4 }, { -425, 10, -3 }, { -903, 10, -3 }, { 36438, 10, -4 }, { 3313, 10, -3 }, { -36316, 10, -4 }, { 5524, 10, -3 }, { 50075, 10, -4 }, { 46767, 10, -4 }, { 75034, 10, -4 }, { -73801, 10, -4 }, { -82249, 10, -4 }, { 72769, 10, -4 }, { 83834, 10, -4 }, { 79304, 10, -4 }, { 90369, 10, -4 }, { 88102, 10, -4 }, { -44013, 10, -4 }, { -66024, 10, -4 }, { 16197, 10, -4 }, { 7562, 10, -4 }, { -21287, 10, -4 }, { -1608, 10, -3 }, { 32827, 10, -4 }, { 26966, 10, -4 }, { -33538, 10, -4 }, { 56621, 10, -4 }, { 50486, 10, -4 }, { -7613, 10, -3 }, { -82922, 10, -4 }, { -70154, 10, -4 }, { -90429, 10, -4 }, { -75175, 10, -4 }, { -8671, 10, -3 }, { 66138, 10, -4 }, { 85632, 10, -4 }, { 77579, 10, -4 }, { 97223, 10, -4 }, { 93199, 10, -4 } }, y { { -33102, 10, -4 }, { -16421, 10, -4 }, { -2202, 10, -4 }, { 19185, 10, -4 }, { -5525, 10, -4 }, { 15574, 10, -4 }, { 276, 10, -4 }, { 11118, 10, -4 }, { -5878, 10, -4 }, { -11771, 10, -4 }, { -4116, 10, -4 }, { -10152, 10, -4 }, { -14888, 10, -4 }, { 2178, 10, -4 }, { 1723, 10, -3 }, { 12866, 10, -4 }, { -21845, 10, -4 }, { -3256, 10, -4 }, { -1311, 10, -4 }, { -23404, 10, -4 }, { -4815, 10, -4 }, { -21224, 10, -4 }, { 2475, 10, -4 }, { 9355, 10, -4 }, { -7044, 10, -4 }, { -19671, 10, -4 }, { 4029, 10, -4 }, { 5083, 10, -4 }, { -1234, 10, -3 }, { 3006, 10, -3 }, { 7826, 10, -4 }, { 13027, 10, -4 }, { 18513, 10, -4 }, { 23712, 10, -4 }, { 26456, 10, -4 }, { -12468, 10, -4 }, { 25534, 10, -4 }, { -28522, 10, -4 }, { 4513, 10, -4 }, { -5891, 10, -4 }, { 18, 10, -2 }, { -31291, 10, -4 }, { 1142, 10, -3 }, { 1334, 10, -3 }, { -28339, 10, -4 }, { 13953, 10, -4 }, { -14704, 10, -4 }, { -8805, 10, -4 }, { -21413, 10, -4 }, { 33889, 10, -4 }, { 38314, 10, -4 }, { 26774, 10, -4 }, { 1669, 10, -4 }, { 10938, 10, -4 }, { 2062, 10, -3 }, { 29896, 10, -4 }, { 3477, 10, -3 } }, z { { 18056, 10, -4 }, { 615, 10, -3 }, { -25877, 10, -4 }, { -13387, 10, -4 }, { -11179, 10, -4 }, { 23635, 10, -4 }, { 5163, 10, -4 }, { 1158, 10, -3 }, { 11701, 10, -4 }, { -1226, 10, -4 }, { -742, 10, -3 }, { -3782, 10, -4 }, { 371, 10, -3 }, { -13692, 10, -4 }, { 5079, 10, -4 }, { -7432, 10, -4 }, { 7344, 10, -4 }, { -733, 10, -3 }, { 24126, 10, -4 }, { 9813, 10, -4 }, { -4862, 10, -4 }, { -3354, 10, -4 }, { -669, 10, -3 }, { 29612, 10, -4 }, { -8746, 10, -4 }, { -5837, 10, -4 }, { -9172, 10, -4 }, { -5084, 10, -4 }, { -26023, 10, -4 }, { -6281, 10, -4 }, { 8403, 10, -4 }, { -12434, 10, -4 }, { 14541, 10, -4 }, { -6296, 10, -4 }, { 7191, 10, -4 }, { -12442, 10, -4 }, { 10372, 10, -4 }, { 1255, 10, -3 }, { -14327, 10, -4 }, { 29542, 10, -4 }, { -9824, 10, -4 }, { -1438, 10, -4 }, { -6881, 10, -4 }, { 39315, 10, -4 }, { -5557, 10, -4 }, { -1158, 10, -3 }, { -36442, 10, -4 }, { -21111, 10, -4 }, { -21103, 10, -4 }, { -12475, 10, -4 }, { -4933, 10, -4 }, { 3168, 10, -4 }, { 1442, 10, -3 }, { -22944, 10, -4 }, { 25055, 10, -4 }, { -12019, 10, -4 }, { 11972, 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 "041A64B900000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1509371, 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 { 50787, 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 { "10 15 17530970198554921780", "10076449 9 12751238129514558782", "10554248 39 18271531884388643550", "10835480 77 18342182189626401762", "11007060 377 18411423916229897347", "11135926 11 12829478272850581281", "11146346 60 16081371899663302574", "11315181 36 17917994971517215469", "11387372 6 9367051260482236817", "11578821 258 18114188587783288532", "11973864 196 18193829568692607349", "12838862 33 17603858984639241285", "13627175 4 10231756656776492380", "13668630 136 11239995629396062070", "13673619 4 9727637189928098222", "14444916 359 10303816500987166164", "15064986 266 15984831411621948155", "15183329 4 17060059207288946114", "15289351 153 18059860559229773616", "15320294 125 12035456043174740385", "15461852 350 16845296059575439116", "1577012 14 17846505798456218018", "15773879 53 17846781811015790120", "16067689 68 11386367032733958389", "16991971 28 12319731483942344934", "16993089 31 11455885858359668121", "1754911 235 17846781806525383364", "1818759 1 11169906179291031136", "19246450 95 12468624012009051191", "20105231 36 9295293850783675232", "2026 5 9294752869920763268", "21033648 29 17603591811154883642", "21130935 74 18334582365398529346", "21150785 3 16774079583443006342", "21792965 106 18115862997520234736", "21867018 265 16343702166061000069", "22288116 15 16773799194971598375", "23528521 120 17968087588188293381", "23576562 1 17274532260817852676", "24771293 8 18260544537141745588", "25269216 80 16272209691747120131", "3918712 181 18335697213468009936", "393628 179 18187359917968940149", "397638 26 16805609161426734080", "397638 5 18334566950517498672", "4169191 19 18341341067262577728", "4403749 210 18260276282022196091", "44880568 143 17059792013448098088", "4516262 110 18189607260444485047", "54039377 194 10879989168527307137", "5470011 282 16702584930615389926", "636775 8 11455895771813983340", "6636735 143 17241049928739631080", "70634741 139 18272649095539651423", "9896288 288 7925372739571450799", "999808 66 9367345920612367944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68455, 10, -2 }, { 3019, 10, -2 }, { 284, 10, -2 }, { 216, 10, -2 }, { 2899, 10, -2 }, { 26, 10, -2 }, { 58, 10, -2 }, { 2615, 10, -2 }, { -1204, 10, -2 }, { 69, 10, -2 }, { 56, 10, -2 }, { -424, 10, -2 }, { 13, 10, -2 }, { 1, 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 { 1530692, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3652, 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 { 8, 57, 42, 35, 39, 61, 24, 25, 32, 53, 31, 56, 64, 48, 52, 26, 55, 1, 47, 37, 44, 40, 51, 11, 23, 36, 59, 14, 5, 65, 20, 10, 49, 21, 18, 33, 22, 41, 19, 45, 63, 17, 43, 15, 46, 54, 50, 28, 34, 2, 6, 62, 16, 9, 38, 3, 30, 60, 4, 27, 13, 58, 12, 29, 7 } } } } }, 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 -0.19", "11 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.17", "20 0.19", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 0.08", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.36", "30 0.28", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.17", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.62", "8 0.31", "9 0.08" } }, { 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 { 7, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 10 13 17 18 20 21 rings", "6 12 22 23 25 26 27 rings", "6 28 31 32 33 34 35 rings", "6 6 7 8 9 19 24 rings", "6 7 8 11 14 15 16 rings" } } }, count { heavy-atom 35, 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 1 } } }