PC-Compound ::= { id { id cid 5464844 }, 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 }, element { s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 21, 21, 21 }, aid2 { 11, 14, 20, 21, 12, 19, 20, 7, 10, 24, 11, 25, 11, 19, 10, 12, 13, 22, 15, 16, 23, 17, 20, 18, 26, 18, 27, 19, 28, 29, 30, 31, 32 }, order { single, single, single, single, double, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 12, lbottom 13, right 10, rtop 22, rbottom 6, parity opposite, type planar } }, 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 }, conformers { { x { { -24667, 10, -4 }, { -52448, 10, -4 }, { 4115, 10, -3 }, { -21561, 10, -4 }, { -53716, 10, -4 }, { 13921, 10, -4 }, { 1417, 10, -4 }, { -9955, 10, -4 }, { 35861, 10, -4 }, { 23451, 10, -4 }, { -10036, 10, -4 }, { 44698, 10, -4 }, { 41084, 10, -4 }, { -35688, 10, -4 }, { 58425, 10, -4 }, { 53596, 10, -4 }, { -3357, 10, -3 }, { 62297, 10, -4 }, { -21296, 10, -4 }, { -48252, 10, -4 }, { -6471, 10, -3 }, { 1985, 10, -3 }, { 34926, 10, -4 }, { 1619, 10, -3 }, { 68, 10, -3 }, { 65083, 10, -4 }, { 57494, 10, -4 }, { -40826, 10, -4 }, { 72303, 10, -4 }, { -7288, 10, -3 }, { -66944, 10, -4 }, { -6367, 10, -3 } }, y { { -5655, 10, -4 }, { -6424, 10, -4 }, { -24248, 10, -4 }, { 30317, 10, -4 }, { -13462, 10, -4 }, { 971, 10, -4 }, { -3224, 10, -4 }, { 12713, 10, -4 }, { -2806, 10, -4 }, { -6473, 10, -4 }, { 2414, 10, -4 }, { -12835, 10, -4 }, { 10426, 10, -4 }, { -128, 10, -4 }, { -8181, 10, -4 }, { 13737, 10, -4 }, { 10477, 10, -4 }, { 4289, 10, -4 }, { 18725, 10, -4 }, { -7481, 10, -4 }, { -13152, 10, -4 }, { -16473, 10, -4 }, { 17878, 10, -4 }, { 10466, 10, -4 }, { -11161, 10, -4 }, { -15161, 10, -4 }, { 23646, 10, -4 }, { 14182, 10, -4 }, { 7646, 10, -4 }, { -9018, 10, -4 }, { -11533, 10, -4 }, { -23899, 10, -4 } }, z { { -1423, 10, -3 }, { 11931, 10, -4 }, { 8134, 10, -4 }, { 8159, 10, -4 }, { -10087, 10, -4 }, { -10876, 10, -4 }, { -13694, 10, -4 }, { -816, 10, -4 }, { -1411, 10, -4 }, { -4711, 10, -4 }, { -8745, 10, -4 }, { 5408, 10, -4 }, { -4162, 10, -4 }, { -2409, 10, -4 }, { 8847, 10, -4 }, { -704, 10, -4 }, { 5376, 10, -4 }, { 5865, 10, -4 }, { 4092, 10, -4 }, { -938, 10, -4 }, { 14971, 10, -4 }, { -2456, 10, -4 }, { -9073, 10, -4 }, { -13591, 10, -4 }, { -19996, 10, -4 }, { 13785, 10, -4 }, { -2767, 10, -4 }, { 12552, 10, -4 }, { 8384, 10, -4 }, { 898, 10, -3 }, { 25549, 10, -4 }, { 132, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0053630C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 553767, 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 { 42288, 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 { "10354089 29 18413668024701225348", "10613725 11 11241965984060469855", "12107183 9 17619626887387390434", "12236239 1 18410570678512092588", "12555020 224 11891330963288229665", "12596602 18 18260545606751982784", "12633257 1 17203606016857269473", "12892183 10 18339641131832876806", "12916748 109 18202003227160124116", "13073987 5 18339637846499367560", "13167823 11 18339638937204996966", "13533116 47 18335417959342403282", "13668630 136 16588023519608804619", "14341114 176 18411700989424064702", "14341114 328 18202568384041115087", "14848160 23 17458341952816928423", "14849402 71 18268983350064871480", "15183329 4 8574718996133848834", "15188451 53 17749106698980919539", "15880784 105 17603585210069399700", "17492 89 18196653999864605126", "17834072 8 7853576794402403421", "17870717 6 13262683586440808992", "18222031 100 16081091459494141918", "18335252 114 10591771939666361595", "190975 80 18265058097246908323", "19377110 9 18343024388924568090", "19489759 90 14490183899665744231", "19958102 18 10665493124476367408", "200 152 17458344134923994229", "20645477 56 16702013167389232916", "21065198 48 18338515244921783636", "21267235 1 18411703167399797206", "21623969 137 18113617893554931978", "21637258 2 17604434115299345915", "2215653 11 13045940218159199748", "22224240 67 16845577526410634119", "23198884 109 10881399842283379627", "23402655 69 9871461037491950780", "25122255 55 17168156653939837779", "2838139 119 11311790436382678923", "29717793 49 11819268924523347602", "3004659 81 8214146257455621764", "32948 21 10737289047737294406", "5104073 3 18270404871346013370", "56616090 284 13840269212829020701", "57724786 102 14691989428233614978", "59755656 520 14117795825598348260" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3976, 10, -1 }, { 1698, 10, -2 }, { 199, 10, -2 }, { 125, 10, -2 }, { 289, 10, -2 }, { 74, 10, -2 }, { -7, 10, -2 }, { -545, 10, -2 }, { 613, 10, -2 }, { -22, 10, -2 }, { 68, 10, -2 }, { -114, 10, -2 }, { -28, 10, -2 }, { -66, 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 { 830147, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2248, 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, 174, 86, 119, 24, 176, 55, 78, 131, 111, 91, 71, 75, 144, 95, 173, 140, 108, 145, 179, 142, 90, 180, 124, 9, 125, 115, 106, 178, 73, 154, 68, 88, 3, 160, 70, 39, 110, 126, 21, 151, 32, 183, 139, 93, 171, 19, 109, 157, 101, 16, 57, 8, 168, 170, 122, 147, 137, 146, 172, 49, 54, 2, 162, 60, 107, 82, 130, 85, 83, 159, 92, 33, 165, 97, 65, 27, 167, 13, 64, 175, 181, 169, 163, 177, 46, 136, 38, 116, 7, 44, 77, 29, 134, 118, 89, 98, 153, 141, 166, 184, 156, 4, 61, 182, 127, 53, 40, 123, 48, 63, 129, 6, 66, 161, 18, 69, 132, 42, 114, 67, 117, 133, 52, 105, 12, 113, 155, 149, 41, 103, 30, 22, 45, 23, 80, 14, 158, 96, 11, 47, 17, 104, 37, 164, 102, 79, 112, 5, 135, 58, 87, 94, 76, 10, 25, 121, 43, 148, 100, 72, 59, 74, 50, 36, 150, 34, 99, 15, 28, 35, 128, 51, 31, 62, 20, 120, 84, 138, 26, 56, 81, 143, 152 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.24", "10 -0.05", "11 0.64", "12 0.54", "13 -0.15", "14 0.12", "15 -0.14", "16 -0.15", "17 -0.14", "18 -0.15", "19 0.77", "2 -0.43", "20 0.71", "21 0.28", "22 0.15", "23 0.15", "24 0.4", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.5", "7 -0.45", "8 -0.66", "9 0.01" } }, { 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 { 5, 10, 0 } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 1 8 11 14 17 19 rings", "6 9 12 13 15 16 18 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } }