PC-Compounds ::= { { id { id cid 54586129 }, 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 }, element { f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 23, 17, 27, 18, 28, 19, 8, 10, 9, 11, 16, 19, 37, 9, 13, 14, 11, 17, 18, 13, 15, 19, 32, 15, 33, 34, 20, 35, 36, 21, 22, 23, 24, 25, 38, 26, 39, 29, 30, 40, 27, 41, 28, 42, 43, 44, 31, 45, 31, 46, 47 }, order { single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -62244, 10, -4 }, { 40625, 10, -4 }, { 52531, 10, -4 }, { -29995, 10, -4 }, { 2001, 10, -3 }, { 22087, 10, -4 }, { -38154, 10, -4 }, { 9035, 10, -4 }, { 10085, 10, -4 }, { 31919, 10, -4 }, { 32943, 10, -4 }, { -15089, 10, -4 }, { -356, 10, -3 }, { -1497, 10, -4 }, { -14053, 10, -4 }, { -51531, 10, -4 }, { 43174, 10, -4 }, { 45403, 10, -4 }, { -28119, 10, -4 }, { -60616, 10, -4 }, { 56369, 10, -4 }, { 52002, 10, -4 }, { -65554, 10, -4 }, { -64115, 10, -4 }, { 62309, 10, -4 }, { 63951, 10, -4 }, { 5232, 10, -3 }, { 63803, 10, -4 }, { -73991, 10, -4 }, { -72553, 10, -4 }, { -77492, 10, -4 }, { -4293, 10, -4 }, { -828, 10, -4 }, { -22711, 10, -4 }, { -55404, 10, -4 }, { -51032, 10, -4 }, { -36096, 10, -4 }, { 61288, 10, -4 }, { 48663, 10, -4 }, { -60332, 10, -4 }, { 72569, 10, -4 }, { 71704, 10, -4 }, { 5193, 10, -3 }, { 70601, 10, -4 }, { -77833, 10, -4 }, { -75275, 10, -4 }, { -8406, 10, -3 } }, y { { 20109, 10, -4 }, { -2671, 10, -3 }, { 12106, 10, -4 }, { -19706, 10, -4 }, { -11553, 10, -4 }, { 16094, 10, -4 }, { -448, 10, -4 }, { -3804, 10, -4 }, { 10196, 10, -4 }, { -546, 10, -3 }, { 8166, 10, -4 }, { -176, 10, -3 }, { -9571, 10, -4 }, { 17912, 10, -4 }, { 1204, 10, -3 }, { -5356, 10, -4 }, { -14426, 10, -4 }, { 15216, 10, -4 }, { -8035, 10, -4 }, { -2918, 10, -4 }, { -13415, 10, -4 }, { 24697, 10, -4 }, { 9889, 10, -4 }, { -13489, 10, -4 }, { -25875, 10, -4 }, { 27602, 10, -4 }, { -33614, 10, -4 }, { 19686, 10, -4 }, { 12126, 10, -4 }, { -11253, 10, -4 }, { 1554, 10, -4 }, { -20412, 10, -4 }, { 28747, 10, -4 }, { 1859, 10, -3 }, { -253, 10, -4 }, { -16037, 10, -4 }, { 8854, 10, -4 }, { -5015, 10, -4 }, { 29003, 10, -4 }, { -23516, 10, -4 }, { -28868, 10, -4 }, { 34585, 10, -4 }, { -43704, 10, -4 }, { 1834, 10, -3 }, { 22099, 10, -4 }, { -19483, 10, -4 }, { 3296, 10, -4 } }, z { { 882, 10, -3 }, { -4731, 10, -4 }, { -12597, 10, -4 }, { 2549, 10, -4 }, { 2373, 10, -4 }, { 57, 10, -3 }, { 12562, 10, -4 }, { 2893, 10, -4 }, { 1979, 10, -4 }, { 959, 10, -4 }, { 7, 10, -3 }, { 4915, 10, -4 }, { 4349, 10, -4 }, { 2555, 10, -4 }, { 4013, 10, -4 }, { 14986, 10, -4 }, { 496, 10, -4 }, { -1452, 10, -4 }, { 6422, 10, -4 }, { 3284, 10, -4 }, { 4249, 10, -4 }, { 6016, 10, -4 }, { 805, 10, -4 }, { -5117, 10, -4 }, { 1125, 10, -4 }, { -991, 10, -4 }, { -4312, 10, -4 }, { -1224, 10, -3 }, { -10075, 10, -4 }, { -15997, 10, -4 }, { -18477, 10, -4 }, { 5094, 10, -4 }, { 1792, 10, -4 }, { 4078, 10, -4 }, { 23878, 10, -4 }, { 17399, 10, -4 }, { 16046, 10, -4 }, { 8925, 10, -4 }, { 15351, 10, -4 }, { -3316, 10, -4 }, { 2707, 10, -4 }, { 1809, 10, -4 }, { -815, 10, -3 }, { -20526, 10, -4 }, { -12004, 10, -4 }, { -22541, 10, -4 }, { -26949, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0340EB1100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 720559, 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 { 55875, 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 { "10162869 55 18342728633667297542", "10411042 1 18122066395971328338", "10554248 39 18407477760444609766", "10835480 77 18334013933958243433", "11408170 132 18334295331673334500", "11475781 23 16950562194469068521", "12082328 90 18410572899764526111", "12236239 1 18202565081759741323", "12539765 74 16660650713264406768", "12838862 33 18340480188555756688", "13008946 170 18059848498666551728", "13383665 225 17676502622680784860", "13533116 47 18341897381364562650", "14856354 85 13984668070942315387", "15064981 113 17632006435371881693", "15064986 266 18411139144216345595", "15082195 135 18113628901809540724", "15119646 104 18343017787786986230", "15183329 4 17846781819378116981", "15276724 80 18410291393869022061", "1577012 14 18059863857142320545", "19958102 18 18187645769827827543", "20028762 73 18130225952236662038", "21150785 3 17632297921326417453", "21279426 13 18187088343139325027", "21344244 78 18130779016102887016", "21792934 111 18410002213873670848", "23081809 10 18060425698835761547", "23522609 53 17915488092958226201", "23559900 14 18340763853886323201", "24771750 20 17392495680559468237", "249057 25 17917155996130371666", "255183 451 18127984006021926934", "2747138 104 13038904469534756255", "3004659 81 18260549996272044594", "3633792 109 18408885109616426761", "4073 2 18041566952289405906", "4169191 19 18262245524764820645", "44880568 143 17530682113629006349", "4516262 110 18340767156879911684", "45377200 153 15984258677147536967", "504579 68 18201725071866157350", "6328613 192 18408323302641393985", "6698420 124 18041570131725403873", "9831232 110 17986681372077632254", "9962374 69 18340759369951417774" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59814, 10, -2 }, { 2388, 10, -2 }, { 302, 10, -2 }, { 115, 10, -2 }, { 2728, 10, -2 }, { 77, 10, -2 }, { -25, 10, -2 }, { -151, 10, -2 }, { -761, 10, -2 }, { -694, 10, -2 }, { -29, 10, -2 }, { 179, 10, -2 }, { -8, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1351944, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 315, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 122, 167, 81, 210, 21, 156, 117, 40, 54, 79, 98, 78, 148, 64, 88, 69, 160, 2, 191, 35, 183, 176, 86, 113, 51, 43, 196, 103, 107, 118, 110, 161, 153, 55, 197, 141, 120, 90, 112, 140, 39, 96, 130, 116, 74, 129, 180, 193, 131, 106, 65, 137, 200, 95, 80, 126, 123, 162, 97, 111, 157, 94, 124, 49, 132, 154, 77, 91, 125, 105, 175, 102, 165, 56, 13, 145, 89, 108, 198, 208, 76, 194, 92, 37, 7, 26, 9, 99, 50, 115, 48, 209, 152, 164, 83, 172, 11, 63, 32, 119, 71, 18, 201, 168, 187, 166, 84, 104, 179, 163, 139, 23, 41, 73, 190, 188, 189, 30, 146, 31, 34, 47, 68, 52, 109, 87, 28, 192, 53, 82, 199, 101, 44, 149, 70, 121, 127, 36, 151, 33, 8, 159, 143, 19, 173, 4, 67, 72, 169, 138, 142, 17, 27, 147, 177, 10, 75, 46, 170, 42, 59, 181, 182, 178, 5, 24, 16, 22, 58, 136, 184, 12, 85, 150, 14, 206, 29, 93, 66, 15, 128, 114, 57, 158, 204, 144, 155, 6, 3, 171, 62, 38, 100, 134, 20, 214, 133, 202, 61, 174, 186, 45, 212, 25, 205, 185, 203, 135, 213, 207, 195, 215, 211, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.19", "10 0.36", "11 0.36", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.44", "17 0.09", "18 0.09", "19 0.54", "2 -0.28", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.01", "28 -0.01", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "6 -0.62", "7 -0.73", "8 0.31", "9 0.31" } }, { 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 { 6, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 2 17 21 25 27 rings", "5 3 18 22 26 28 rings", "6 20 23 24 29 30 31 rings", "6 5 6 8 9 10 11 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 31, 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 } } }