PC-Compounds ::= { { id { id cid 25533875 }, 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 }, element { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 12, 14, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 13, 18, 21, 16, 11, 13, 13, 16, 32, 7, 8, 12, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 11, 29, 30, 31, 15, 16, 35, 36, 17, 33, 34, 18, 37, 38, 19, 20, 39, 21, 40, 41 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 12, bottom 8, below 22, 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 }, conformers { { x { { -12997, 10, -4 }, { 27182, 10, -4 }, { 10119, 10, -4 }, { -15269, 10, -4 }, { 6234, 10, -4 }, { -52717, 10, -4 }, { -5016, 10, -3 }, { -40005, 10, -4 }, { -39117, 10, -4 }, { -2805, 10, -3 }, { -27435, 10, -4 }, { -64348, 10, -4 }, { -6875, 10, -4 }, { 28232, 10, -4 }, { 39079, 10, -4 }, { 13987, 10, -4 }, { 37649, 10, -4 }, { 39541, 10, -4 }, { 50316, 10, -4 }, { 48401, 10, -4 }, { 36235, 10, -4 }, { -55493, 10, -4 }, { -59361, 10, -4 }, { -47247, 10, -4 }, { -3845, 10, -3 }, { -41307, 10, -4 }, { -43098, 10, -4 }, { -36008, 10, -4 }, { -62233, 10, -4 }, { -73499, 10, -4 }, { -66307, 10, -4 }, { 10801, 10, -4 }, { 48915, 10, -4 }, { 38709, 10, -4 }, { 2947, 10, -3 }, { 29652, 10, -4 }, { 28015, 10, -4 }, { 45298, 10, -4 }, { 59181, 10, -4 }, { 55582, 10, -4 }, { 32231, 10, -4 } }, y { { 9421, 10, -4 }, { 17313, 10, -4 }, { -28964, 10, -4 }, { -12797, 10, -4 }, { -8114, 10, -4 }, { 6853, 10, -4 }, { -1849, 10, -4 }, { 14671, 10, -4 }, { -12308, 10, -4 }, { 5779, 10, -4 }, { -6322, 10, -4 }, { 16465, 10, -4 }, { -5405, 10, -4 }, { -18985, 10, -4 }, { -19259, 10, -4 }, { -19379, 10, -4 }, { -8374, 10, -4 }, { 5744, 10, -4 }, { 11098, 10, -4 }, { 2488, 10, -3 }, { 29535, 10, -4 }, { 138, 10, -4 }, { -699, 10, -3 }, { 4646, 10, -4 }, { 23167, 10, -4 }, { 187, 10, -2 }, { -2046, 10, -3 }, { -16636, 10, -4 }, { 2332, 10, -3 }, { 1096, 10, -3 }, { 22452, 10, -4 }, { -903, 10, -4 }, { -18601, 10, -4 }, { -29002, 10, -4 }, { -27661, 10, -4 }, { -10148, 10, -4 }, { -9484, 10, -4 }, { -1017, 10, -3 }, { 5454, 10, -4 }, { 31068, 10, -4 }, { 39527, 10, -4 } }, z { { -11765, 10, -4 }, { 9088, 10, -4 }, { 1825, 10, -4 }, { 1378, 10, -4 }, { -8468, 10, -4 }, { -1244, 10, -4 }, { 11301, 10, -4 }, { -5383, 10, -4 }, { 8915, 10, -4 }, { -4714, 10, -4 }, { 19, 10, -2 }, { 1114, 10, -4 }, { -5561, 10, -4 }, { -10076, 10, -4 }, { 741, 10, -4 }, { -4811, 10, -4 }, { 11485, 10, -4 }, { 6509, 10, -4 }, { -199, 10, -4 }, { -326, 10, -3 }, { 1223, 10, -4 }, { -9489, 10, -4 }, { 14326, 10, -4 }, { 19665, 10, -4 }, { 1386, 10, -4 }, { -15496, 10, -4 }, { 2755, 10, -4 }, { 18486, 10, -4 }, { 939, 10, -3 }, { 3537, 10, -4 }, { -7842, 10, -4 }, { -13996, 10, -4 }, { -4061, 10, -4 }, { 5779, 10, -4 }, { -1667, 10, -3 }, { -16401, 10, -4 }, { 16607, 10, -4 }, { 1916, 10, -3 }, { -2796, 10, -4 }, { -8482, 10, -4 }, { 255, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01859DB300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 253695, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2544, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11045977 3 18334017168184817763", "11595378 159 16443618013255479461", "12403259 415 18041556940735891445", "12596602 18 15140967274531315452", "12633257 1 18188755215641171498", "12788726 201 17703800205894487608", "12925494 130 18266453214178403561", "13402501 40 18407759235806610572", "13878862 14 18267563767786685813", "14251764 38 18270121189110313209", "14251764 75 18122347041291545500", "14341114 176 18333735705987416585", "151778 21 18338794645408723944", "15183329 4 8358264761061639719", "15342168 16 18342737442117402382", "15348495 7 18260271841252410411", "17810953 82 18412823599418016256", "17844677 252 18270687441908681597", "1813 80 16153427259542809309", "19784866 170 18335140916497538021", "20465049 17 18410866477716328004", "20567600 234 18411698803412259481", "21033650 10 14404923378512906162", "21315764 268 18188767237212454213", "21315764 371 15791728654584540704", "21365058 113 17984724237665017718", "21792934 111 18041289777835766585", "21859007 373 17168974583781314477", "22122407 14 17917722279580165297", "23227448 37 18342453785355749919", "23559900 14 17968673626335139935", "2637199 183 18340209717263496668", "34797466 226 17988934357728999967", "397830 11 18335998531989511859", "474 4 18342737420853744154", "49207404 50 18334858354962595242", "5104073 3 18261685805032157051", "633830 44 18412538817031722942", "7808743 9 18049160261912447788", "8272917 22 18342739602892036556", "960060 61 10735876201186718850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42404, 10, -2 }, { 1381, 10, -2 }, { 296, 10, -2 }, { 106, 10, -2 }, { 984, 10, -2 }, { 12, 10, -2 }, { -4, 10, -2 }, { 736, 10, -2 }, { -24, 10, -1 }, { -367, 10, -2 }, { 13, 10, -2 }, { 4, 10, -2 }, { -6, 10, -2 }, { 77, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 862766, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2486, 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 { 3, 75, 103, 66, 176, 46, 116, 73, 86, 182, 192, 135, 122, 144, 109, 179, 162, 180, 42, 115, 160, 16, 80, 134, 199, 113, 172, 94, 8, 52, 118, 170, 63, 23, 6, 107, 189, 187, 153, 48, 78, 20, 150, 167, 71, 92, 178, 37, 190, 2, 146, 184, 124, 97, 177, 155, 1, 133, 119, 164, 26, 69, 30, 90, 191, 145, 147, 82, 143, 168, 61, 96, 169, 123, 24, 13, 65, 49, 40, 108, 205, 84, 149, 45, 55, 79, 88, 106, 59, 127, 196, 112, 87, 130, 64, 159, 32, 105, 142, 89, 77, 51, 165, 156, 10, 204, 148, 200, 76, 15, 186, 188, 74, 11, 95, 81, 70, 91, 201, 38, 202, 27, 93, 125, 5, 128, 67, 72, 102, 171, 43, 195, 33, 111, 68, 29, 136, 7, 193, 60, 181, 114, 117, 151, 12, 85, 152, 17, 126, 47, 99, 139, 36, 138, 98, 140, 157, 137, 120, 50, 101, 158, 19, 121, 183, 141, 129, 166, 54, 22, 163, 58, 174, 206, 41, 35, 175, 34, 14, 28, 161, 203, 198, 44, 173, 4, 57, 39, 21, 131, 62, 31, 9, 56, 104, 18, 53, 25, 83, 132, 100, 185, 110, 197, 194, 154 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.08", "10 -0.14", "11 0.05", "13 0.44", "14 0.06", "16 0.57", "17 0.18", "18 -0.14", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.11", "3 -0.57", "32 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.49", "8 0.18", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 68, 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 { "5", "1 3 acceptor", "1 5 donor", "5 1 4 10 11 13 rings", "5 2 18 19 20 21 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 3 } } }