PC-Compounds ::= { { id { id cid 3152411 }, 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 { o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 19, 16, 17, 29, 47, 29, 8, 14, 32, 9, 15, 33, 16, 34, 17, 35, 11, 12, 13, 30, 14, 16, 15, 17, 18, 20, 21, 22, 31, 22, 23, 37, 38, 39, 40, 41, 42, 36, 24, 25, 26, 43, 27, 44, 28, 45, 28, 46, 29 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3313, 10, -4 }, { -33427, 10, -4 }, { -10294, 10, -4 }, { 753, 10, -2 }, { 71038, 10, -4 }, { -53663, 10, -4 }, { -21962, 10, -4 }, { -51543, 10, -4 }, { -16079, 10, -4 }, { -20453, 10, -4 }, { -33553, 10, -4 }, { -2032, 10, -3 }, { -8482, 10, -4 }, { -43089, 10, -4 }, { -2416, 10, -3 }, { -39089, 10, -4 }, { -14875, 10, -4 }, { -7867, 10, -4 }, { 12359, 10, -4 }, { -43333, 10, -4 }, { -29882, 10, -4 }, { 5984, 10, -4 }, { 26117, 10, -4 }, { 3627, 10, -3 }, { 2946, 10, -3 }, { 49638, 10, -4 }, { 42826, 10, -4 }, { 52915, 10, -4 }, { 6685, 10, -3 }, { -1872, 10, -3 }, { -15893, 10, -4 }, { -62842, 10, -4 }, { -21551, 10, -4 }, { -58317, 10, -4 }, { -13571, 10, -4 }, { 10587, 10, -4 }, { -5173, 10, -3 }, { -34176, 10, -4 }, { -44507, 10, -4 }, { -30843, 10, -4 }, { -39842, 10, -4 }, { -23498, 10, -4 }, { 34039, 10, -4 }, { 2189, 10, -3 }, { 57163, 10, -4 }, { 45183, 10, -4 }, { 84692, 10, -4 } }, y { { -2864, 10, -4 }, { -8794, 10, -4 }, { 8096, 10, -4 }, { -5739, 10, -4 }, { 14352, 10, -4 }, { -16499, 10, -4 }, { 35442, 10, -4 }, { -16257, 10, -4 }, { 30127, 10, -4 }, { -273, 10, -4 }, { -6916, 10, -4 }, { 13602, 10, -4 }, { -8698, 10, -4 }, { -1069, 10, -3 }, { 25624, 10, -4 }, { -10618, 10, -4 }, { 16465, 10, -4 }, { -20776, 10, -4 }, { -11878, 10, -4 }, { -9064, 10, -4 }, { 29037, 10, -4 }, { -23064, 10, -4 }, { -7924, 10, -4 }, { -16434, 10, -4 }, { 4465, 10, -4 }, { -12594, 10, -4 }, { 8307, 10, -4 }, { -224, 10, -4 }, { 3787, 10, -4 }, { 1071, 10, -4 }, { -27513, 10, -4 }, { -17587, 10, -4 }, { 45288, 10, -4 }, { -20018, 10, -4 }, { 35852, 10, -4 }, { -31853, 10, -4 }, { -2704, 10, -4 }, { -4529, 10, -4 }, { -18803, 10, -4 }, { 20262, 10, -4 }, { 33433, 10, -4 }, { 36281, 10, -4 }, { -26135, 10, -4 }, { 11393, 10, -4 }, { -19547, 10, -4 }, { 17985, 10, -4 }, { -3011, 10, -4 } }, z { { 3582, 10, -4 }, { -1973, 10, -3 }, { -21244, 10, -4 }, { -1545, 10, -4 }, { 7974, 10, -4 }, { 6556, 10, -4 }, { -4635, 10, -4 }, { -6823, 10, -4 }, { -15621, 10, -4 }, { 6033, 10, -4 }, { 4328, 10, -4 }, { 4, 10, -4 }, { 1503, 10, -4 }, { 13028, 10, -4 }, { 4651, 10, -4 }, { -9086, 10, -4 }, { -13652, 10, -4 }, { -4118, 10, -4 }, { -1065, 10, -4 }, { 27807, 10, -4 }, { 17943, 10, -4 }, { -5906, 10, -4 }, { 42, 10, -4 }, { -4431, 10, -4 }, { 5595, 10, -4 }, { -3357, 10, -4 }, { 6667, 10, -4 }, { 2192, 10, -4 }, { 3307, 10, -4 }, { 16802, 10, -4 }, { -6725, 10, -4 }, { 10626, 10, -4 }, { -2426, 10, -4 }, { -1332, 10, -3 }, { -23569, 10, -4 }, { -10196, 10, -4 }, { 30791, 10, -4 }, { 31689, 10, -4 }, { 32674, 10, -4 }, { 24394, 10, -4 }, { 16784, 10, -4 }, { 23104, 10, -4 }, { -8801, 10, -4 }, { 919, 10, -3 }, { -6971, 10, -4 }, { 11016, 10, -4 }, { -78, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00301A1B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 804601, 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 { 74348, 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 { "10369192 42 17060344050100122956", "10670039 82 18261972777677900004", "11101153 10 18335706091476582092", "11315181 36 13551193294876656766", "11497681 19 17703787054493598191", "11578080 2 17914909638488603889", "12166972 35 16805607014111917382", "12236239 1 16702027491495801762", "12390115 104 18271536286407757368", "12403259 415 17917419931035502208", "12596602 18 16660361519893744736", "12616971 3 13686289202255195362", "13073987 5 18411133598833467410", "13140716 1 18121785190290024298", "133893 2 16662933294491719629", "13782708 43 18335989649813364798", "13911987 19 18262784259850779463", "14118638 360 18261388928513998290", "14142880 1 18263362504166598829", "14840074 17 18341900739807643495", "14856354 85 15626225766346044407", "14955137 171 18195813101324007067", "15338160 23 18271815570861996489", "15537594 2 12607408789029601356", "17349148 13 17458355134140372247", "18393751 57 18339929324054679082", "19489759 90 15430028868383099439", "21033648 144 17987502883794290086", "21033648 29 18200580441960520824", "21236236 1 18411981330044281296", "21304303 282 16516792664590464533", "21315764 268 18411411844047616280", "21756936 100 15554450665065430203", "21927370 108 18041858271805386177", "22956985 138 17031367722388397851", "23559900 14 8862935057819407398", "249057 3 11672063056137663122", "25019877 29 17845942930223662550", "2747138 104 18336277832874338434", "283562 15 18409163286580727251", "350125 39 18341894099751312816", "376196 1 15945121191395865981", "392239 28 18339651125963376939", "4325135 7 17918274272486334310", "44802255 64 13254806736716297264", "469060 322 17530688684037554925", "497634 4 17203607107652628327", "5104073 3 18263925445751515186", "5265222 85 12031496748873568584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54754, 10, -2 }, { 1449, 10, -2 }, { 3, 10, 0 }, { 16, 10, -1 }, { 2637, 10, -2 }, { 251, 10, -2 }, { 2, 10, -1 }, { -153, 10, -2 }, { 391, 10, -2 }, { -314, 10, -2 }, { -37, 10, -2 }, { -255, 10, -2 }, { 34, 10, -2 }, { 79, 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 { 1221128, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2938, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 101, 9, 44, 106, 105, 47, 49, 38, 87, 103, 61, 88, 100, 104, 45, 95, 92, 65, 11, 71, 69, 58, 97, 51, 62, 40, 91, 50, 102, 7, 63, 56, 99, 78, 70, 83, 16, 36, 76, 29, 33, 27, 34, 74, 80, 85, 64, 35, 54, 94, 28, 43, 90, 46, 10, 67, 75, 37, 73, 26, 42, 96, 89, 82, 55, 32, 86, 25, 68, 23, 72, 41, 12, 53, 39, 59, 48, 31, 77, 60, 52, 3, 8, 57, 98, 2, 24, 14, 79, 15, 13, 19, 66, 4, 22, 17, 30, 20, 84, 5, 18, 21, 81, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.28", "10 0.46", "11 -0.12", "12 -0.12", "13 -0.04", "14 -0.04", "15 -0.04", "16 0.62", "17 0.62", "18 -0.15", "19 0.09", "2 -0.57", "20 0.14", "21 0.14", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.09", "29 0.63", "3 -0.57", "31 0.15", "32 0.4", "33 0.4", "34 0.37", "35 0.37", "36 0.15", "4 -0.65", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.41", "9 -0.41" } }, { 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 { 5, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "3 4 5 29 anion", "5 1 13 18 19 22 rings", "5 6 8 11 14 16 rings", "5 7 9 12 15 17 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 29, 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 15 } } }