PC-Compounds ::= { { id { id cid 51875481 }, 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 }, element { f, f, f, o, o, o, n, n, n, n, n, 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, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 30, 30, 30, 16, 24, 19, 24, 15, 13, 15, 34, 9, 10, 12, 22, 11, 22, 15, 18, 31, 14, 32, 33, 17, 20, 17, 19, 38, 35, 36, 37, 21, 21, 39, 40, 23, 25, 27, 41, 42, 26, 43, 28, 30, 29, 44, 29, 45, 46 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 8, top 18, bottom 15, below 31, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -61183, 10, -4 }, { -60097, 10, -4 }, { -54598, 10, -4 }, { 4612, 10, -4 }, { 15515, 10, -4 }, { 4075, 10, -3 }, { 32741, 10, -4 }, { 9199, 10, -4 }, { 5046, 10, -4 }, { -4, 10, -4 }, { -11045, 10, -4 }, { 23482, 10, -4 }, { 40933, 10, -4 }, { 34431, 10, -4 }, { 33312, 10, -4 }, { 16496, 10, -4 }, { 22104, 10, -4 }, { 24903, 10, -4 }, { 22721, 10, -4 }, { 4079, 10, -3 }, { 34897, 10, -4 }, { -7699, 10, -4 }, { -17128, 10, -4 }, { 4058, 10, -4 }, { -30283, 10, -4 }, { -3946, 10, -3 }, { -13151, 10, -4 }, { -35484, 10, -4 }, { -22329, 10, -4 }, { -53528, 10, -4 }, { 25463, 10, -4 }, { 42769, 10, -4 }, { 50642, 10, -4 }, { 26237, 10, -4 }, { 22559, 10, -4 }, { 35113, 10, -4 }, { 18066, 10, -4 }, { 17063, 10, -4 }, { 50383, 10, -4 }, { 39765, 10, -4 }, { 3406, 10, -4 }, { -4969, 10, -4 }, { -33587, 10, -4 }, { -2984, 10, -4 }, { -42472, 10, -4 }, { -19229, 10, -4 } }, y { { -11403, 10, -4 }, { 10299, 10, -4 }, { -153, 10, -4 }, { -3097, 10, -3 }, { -43748, 10, -4 }, { 20257, 10, -4 }, { 14142, 10, -4 }, { 28967, 10, -4 }, { 17412, 10, -4 }, { 35949, 10, -4 }, { 28632, 10, -4 }, { 33871, 10, -4 }, { 244, 10, -3 }, { -9922, 10, -4 }, { 22173, 10, -4 }, { -25503, 10, -4 }, { -13999, 10, -4 }, { 42995, 10, -4 }, { -32799, 10, -4 }, { -17377, 10, -4 }, { -28993, 10, -4 }, { 17635, 10, -4 }, { 7297, 10, -4 }, { -4253, 10, -3 }, { 8269, 10, -4 }, { -1796, 10, -4 }, { -3742, 10, -4 }, { -12835, 10, -4 }, { -13806, 10, -4 }, { -763, 10, -4 }, { 39558, 10, -4 }, { 1348, 10, -4 }, { 4173, 10, -4 }, { 16542, 10, -4 }, { 37625, 10, -4 }, { 46865, 10, -4 }, { 51521, 10, -4 }, { -8389, 10, -4 }, { -14182, 10, -4 }, { -34767, 10, -4 }, { -51519, 10, -4 }, { -41876, 10, -4 }, { 16793, 10, -4 }, { -4839, 10, -4 }, { -20786, 10, -4 }, { -22407, 10, -4 } }, z { { 982, 10, -4 }, { 1769, 10, -4 }, { -1642, 10, -3 }, { -10458, 10, -4 }, { 6822, 10, -4 }, { 10834, 10, -4 }, { -10101, 10, -4 }, { -919, 10, -4 }, { 446, 10, -3 }, { -7716, 10, -4 }, { -6852, 10, -4 }, { 606, 10, -4 }, { -11962, 10, -4 }, { -6708, 10, -4 }, { 1237, 10, -4 }, { -6704, 10, -4 }, { -11861, 10, -4 }, { 12813, 10, -4 }, { 3164, 10, -4 }, { 3375, 10, -4 }, { 8421, 10, -4 }, { 478, 10, -4 }, { 3563, 10, -4 }, { -185, 10, -3 }, { -976, 10, -4 }, { 2028, 10, -4 }, { 11107, 10, -4 }, { 9573, 10, -4 }, { 14114, 10, -4 }, { -2817, 10, -4 }, { -8568, 10, -4 }, { -22711, 10, -4 }, { -7181, 10, -4 }, { -17527, 10, -4 }, { 22073, 10, -4 }, { 13641, 10, -4 }, { 12108, 10, -4 }, { -1966, 10, -3 }, { 7376, 10, -4 }, { 16197, 10, -4 }, { -8087, 10, -4 }, { 433, 10, -3 }, { -6873, 10, -4 }, { 14798, 10, -4 }, { 1202, 10, -3 }, { 19978, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03178E9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 562231, 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 { 45827, 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 { "10316853 100 18266748071781662734", "10366900 7 18262254213430490918", "10816530 90 17826500082185708181", "1100329 8 18339643468706659246", "11014199 57 17619072733343115110", "114674 6 18411703214169969440", "12522641 33 18050282863321128943", "12553582 1 18121804749665834450", "12788726 201 17545341682279878343", "13122387 1 17185039363053038570", "13140716 1 18196658402464475064", "13402501 40 18335988639957226484", "1361 2 18266174114227877907", "14117953 113 18198343957467781423", "14725015 67 18189607246573425178", "15110567 62 18410299107260337997", "15927050 60 18053946435537449134", "16728300 4 17680677404091004914", "17138139 8 17127591422358066415", "17492 89 17832705669366786851", "18681886 176 18342173311497341890", "19930381 70 18337392643127935107", "20511986 3 17489296534276956957", "20775438 99 17687142480443107541", "20775530 9 17973740073210742786", "21285901 2 17821726122397586461", "23559900 14 18186527621909738292", "3298306 158 18264494051570092683", "338550 245 17977950412281375159", "3882209 13 17324328862977173395", "463206 1 18272088365698732439", "5309563 4 18340205176807980988", "532947 4 18411421751930142923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55305, 10, -2 }, { 1023, 10, -2 }, { 593, 10, -2 }, { 118, 10, -2 }, { 1526, 10, -2 }, { 4, 10, -2 }, { -2, 10, -2 }, { 7, 10, -1 }, { -94, 10, -2 }, { -666, 10, -2 }, { 83, 10, -2 }, { -13, 10, -2 }, { 2, 10, -2 }, { 71, 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 { 1210439, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3009, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 109, 9, 58, 67, 85, 14, 113, 49, 64, 77, 8, 26, 114, 66, 12, 72, 71, 68, 115, 90, 112, 39, 94, 100, 28, 31, 44, 40, 24, 4, 51, 69, 103, 79, 99, 10, 62, 56, 101, 25, 3, 47, 106, 108, 73, 61, 98, 75, 87, 2, 18, 105, 55, 110, 92, 43, 45, 104, 52, 19, 21, 29, 27, 13, 30, 46, 50, 48, 78, 41, 35, 6, 33, 11, 88, 91, 15, 81, 97, 42, 96, 38, 76, 16, 5, 63, 17, 20, 107, 54, 84, 36, 34, 102, 93, 53, 83, 37, 22, 111, 23, 65, 57, 116, 7, 32, 89, 70, 86, 95, 80, 74, 59, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.34", "10 -0.42", "11 -0.23", "12 0.32", "13 0.44", "14 -0.14", "15 0.57", "16 0.08", "17 -0.15", "19 0.08", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.46", "23 0.05", "24 0.56", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "34 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.57", "7 -0.73", "8 0.58", "9 -0.71" } }, { 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 { 76, 10, -1 } }, { 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 9 11 22 cation", "5 4 5 16 19 24 rings", "5 8 9 10 11 22 rings", "6 14 16 17 19 20 21 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }