PC-Compound ::= { id { id cid 4813249 }, 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 }, element { s, 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, 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, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 19, 18, 5, 10, 12, 10, 11, 11, 13, 15, 18, 8, 9, 10, 29, 9, 30, 31, 32, 33, 21, 22, 14, 34, 35, 16, 36, 37, 17, 38, 39, 17, 20, 23, 19, 40, 41, 24, 42, 26, 44, 27, 45, 25, 43, 25, 46, 47, 28, 48, 28, 49, 50 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 3709, 10, -4 }, { 27465, 10, -4 }, { -31552, 10, -4 }, { -15692, 10, -4 }, { -21457, 10, -4 }, { 35345, 10, -4 }, { -3692, 10, -3 }, { -43111, 10, -4 }, { -31944, 10, -4 }, { -28045, 10, -4 }, { -12306, 10, -4 }, { -43747, 10, -4 }, { 49387, 10, -4 }, { 56385, 10, -4 }, { 32825, 10, -4 }, { 544, 10, -2 }, { 43094, 10, -4 }, { 25409, 10, -4 }, { 11353, 10, -4 }, { 63575, 10, -4 }, { -55435, 10, -4 }, { -44153, 10, -4 }, { 41333, 10, -4 }, { 6169, 10, -3 }, { 50592, 10, -4 }, { -67669, 10, -4 }, { -56387, 10, -4 }, { -68144, 10, -4 }, { -42458, 10, -4 }, { -40861, 10, -4 }, { -53063, 10, -4 }, { -34423, 10, -4 }, { -22313, 10, -4 }, { 54009, 10, -4 }, { 50311, 10, -4 }, { 67068, 10, -4 }, { 52344, 10, -4 }, { 23048, 10, -4 }, { 32719, 10, -4 }, { 593, 10, -3 }, { 11127, 10, -4 }, { 72254, 10, -4 }, { 32685, 10, -4 }, { -55841, 10, -4 }, { -35149, 10, -4 }, { 68871, 10, -4 }, { 49123, 10, -4 }, { -76852, 10, -4 }, { -5676, 10, -3 }, { -77673, 10, -4 } }, y { { -10121, 10, -4 }, { -33503, 10, -4 }, { -1294, 10, -4 }, { -12996, 10, -4 }, { -44, 10, -3 }, { -14481, 10, -4 }, { -11951, 10, -4 }, { -591, 10, -4 }, { -8533, 10, -4 }, { -877, 10, -3 }, { -7652, 10, -4 }, { 4959, 10, -4 }, { -17662, 10, -4 }, { -5951, 10, -4 }, { -2526, 10, -4 }, { 6802, 10, -4 }, { 8427, 10, -4 }, { -23459, 10, -4 }, { -20319, 10, -4 }, { 1731, 10, -3 }, { -552, 10, -4 }, { 16662, 10, -4 }, { 20474, 10, -4 }, { 29253, 10, -4 }, { 30824, 10, -4 }, { 5713, 10, -4 }, { 22926, 10, -4 }, { 17451, 10, -4 }, { -21252, 10, -4 }, { 9649, 10, -4 }, { -2032, 10, -4 }, { -15301, 10, -4 }, { -3684, 10, -4 }, { -19911, 10, -4 }, { -26633, 10, -4 }, { -8229, 10, -4 }, { -4505, 10, -4 }, { 1708, 10, -4 }, { -5862, 10, -4 }, { -29808, 10, -4 }, { -15657, 10, -4 }, { 16231, 10, -4 }, { 21857, 10, -4 }, { -10124, 10, -4 }, { 21213, 10, -4 }, { 37333, 10, -4 }, { 40124, 10, -4 }, { 1337, 10, -4 }, { 32073, 10, -4 }, { 22303, 10, -4 } }, z { { 13484, 10, -4 }, { 12159, 10, -4 }, { 3849, 10, -4 }, { -5587, 10, -4 }, { 12644, 10, -4 }, { 1316, 10, -4 }, { -1904, 10, -3 }, { -26695, 10, -4 }, { -3281, 10, -3 }, { -6959, 10, -4 }, { 6377, 10, -4 }, { 6219, 10, -4 }, { 3872, 10, -4 }, { 10656, 10, -4 }, { -6861, 10, -4 }, { 2906, 10, -4 }, { -5289, 10, -4 }, { 53, 10, -2 }, { 798, 10, -4 }, { 4244, 10, -4 }, { 1071, 10, -4 }, { 13723, 10, -4 }, { -1225, 10, -3 }, { -2701, 10, -4 }, { -10962, 10, -4 }, { 3454, 10, -4 }, { 16108, 10, -4 }, { 10972, 10, -4 }, { -18288, 10, -4 }, { -23964, 10, -4 }, { -30733, 10, -4 }, { -40897, 10, -4 }, { -33852, 10, -4 }, { -5822, 10, -4 }, { 10078, 10, -4 }, { 11569, 10, -4 }, { 2075, 10, -3 }, { -4475, 10, -4 }, { -17307, 10, -4 }, { -5, 10, -3 }, { -9081, 10, -4 }, { 107, 10, -2 }, { -18694, 10, -4 }, { -3975, 10, -4 }, { 1777, 10, -3 }, { -1652, 10, -4 }, { -16377, 10, -4 }, { -353, 10, -4 }, { 21953, 10, -4 }, { 12869, 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 "004971C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 743342, 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 { 38338, 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 15791736329822408316", "10074138 170 15937267740440978083", "10319926 262 14779539063243424494", "10411042 1 17830453883218803794", "10554248 39 17844238524429052359", "10673678 19 18341621412256662490", "11273773 42 18342459282860985253", "11331351 85 17698154059794891866", "12236239 1 18272930492716158211", "12616971 3 18412822456634929686", "12788726 201 17632307726272654864", "13690498 29 16772942765903423207", "14202776 33 18131346394104689077", "14251764 75 18188781681377679908", "15131766 46 18409162247077588757", "15183329 4 18409161142970124900", "15188451 53 12468637252838881793", "15361156 5 12103300329365417850", "15419008 145 18043241358923791536", "15419008 47 16733266750938141046", "15685185 35 18193564591028509096", "15840311 113 18337682897661558941", "17810953 82 18334301985421336816", "17913733 40 17312819360082977235", "20511986 3 18201715141559215032", "20715895 44 18408047325423198376", "21033648 144 18041275556249399446", "21033648 29 16732977605034087023", "21298829 104 18411420657130928456", "22122407 14 18338251370494569745", "22849339 104 16272204215442285471", "23569914 152 11524610669729906793", "23569914 2 17171760810185902885", "25269216 80 16988274412768013365", "268830 7 18335415742574827978", "2748736 6 18337667637548025176", "2838139 119 18334568041101256724", "3004659 81 17631737037273832342", "3472631 163 18272658956377685846", "3610482 184 18130791191543931853", "393628 194 18121221137142691388", "394071 54 18186522094566370604", "397830 11 17895493500129662803", "44249763 50 16701725129544374560", "5104073 3 17894633694737319746", "543368 44 18413107286328933313", "57724786 102 18114471149465027148", "5911458 16 18272657826659330137", "613672 6 13182730446918078322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55428, 10, -2 }, { 1981, 10, -2 }, { 308, 10, -2 }, { 204, 10, -2 }, { 112, 10, -2 }, { 65, 10, -2 }, { 177, 10, -2 }, { 1393, 10, -2 }, { -192, 10, -2 }, { -431, 10, -2 }, { -41, 10, -2 }, { 304, 10, -2 }, { -25, 10, -2 }, { -445, 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 { 1194281, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3062, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 4, 241, 86, 209, 5, 99, 179, 75, 191, 83, 47, 119, 101, 29, 213, 149, 8, 54, 66, 55, 196, 138, 180, 53, 228, 94, 223, 234, 142, 73, 46, 208, 37, 98, 89, 251, 232, 49, 131, 60, 192, 50, 114, 207, 237, 125, 78, 136, 74, 24, 65, 143, 183, 256, 104, 182, 113, 133, 137, 12, 186, 184, 199, 81, 72, 45, 43, 59, 84, 80, 112, 172, 129, 3, 185, 239, 9, 176, 233, 23, 148, 48, 110, 248, 205, 154, 201, 70, 211, 134, 254, 6, 178, 220, 118, 7, 19, 123, 157, 16, 174, 13, 146, 227, 102, 250, 109, 217, 115, 170, 243, 240, 210, 153, 177, 117, 215, 235, 116, 144, 69, 156, 17, 140, 181, 203, 76, 82, 229, 42, 52, 247, 139, 164, 77, 231, 169, 246, 253, 120, 152, 58, 100, 106, 202, 32, 71, 225, 219, 198, 61, 127, 15, 64, 159, 151, 63, 10, 18, 197, 85, 255, 252, 249, 27, 105, 188, 95, 92, 31, 124, 21, 150, 236, 67, 187, 108, 165, 38, 218, 91, 122, 44, 206, 189, 79, 96, 194, 167, 35, 33, 193, 126, 121, 11, 87, 214, 163, 160, 41, 221, 68, 195, 242, 2, 135, 147, 226, 40, 161, 26, 97, 155, 162, 212, 51, 168, 166, 103, 238, 90, 14, 93, 173, 39, 130, 141, 222, 230, 158, 190, 57, 28, 244, 216, 200, 128, 111, 25, 62, 204, 171, 107, 22, 56, 34, 36, 245, 132, 88, 224, 20, 145, 175 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.28", "10 0.1", "11 0.57", "12 -0.02", "13 0.3", "14 0.14", "15 0.44", "16 -0.14", "17 -0.14", "18 0.57", "19 0.29", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.1", "3 0.59", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.71", "50 0.15", "6 -0.66", "7 -0.01", "8 -0.2", "9 -0.2" } }, { 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 { 74, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 2 acceptor", "3 3 4 10 cation", "3 4 5 11 cation", "5 3 4 5 10 11 rings", "6 12 21 22 26 27 28 rings", "6 16 17 20 23 24 25 rings", "6 6 13 14 15 16 17 rings" } } }, count { heavy-atom 28, 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 } }