PC-Compounds ::= { { id { id cid 69136458 }, 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 }, element { o, o, o, o, 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, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 8, 13, 16, 17, 33, 17, 6, 7, 18, 19, 8, 20, 21, 10, 22, 23, 9, 11, 12, 24, 25, 26, 13, 27, 14, 28, 15, 15, 29, 30, 17, 31, 32 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -20281, 10, -4 }, { 27949, 10, -4 }, { 60829, 10, -4 }, { 48059, 10, -4 }, { -45781, 10, -4 }, { -33678, 10, -4 }, { -58804, 10, -4 }, { -20634, 10, -4 }, { -7896, 10, -4 }, { -70886, 10, -4 }, { 4221, 10, -4 }, { -8112, 10, -4 }, { 16125, 10, -4 }, { 3791, 10, -4 }, { 15909, 10, -4 }, { 39588, 10, -4 }, { 49602, 10, -4 }, { -4468, 10, -3 }, { -4618, 10, -3 }, { -34929, 10, -4 }, { -33126, 10, -4 }, { -5985, 10, -3 }, { -58581, 10, -4 }, { -70312, 10, -4 }, { -71583, 10, -4 }, { -80087, 10, -4 }, { 4585, 10, -4 }, { -17296, 10, -4 }, { 3618, 10, -4 }, { 24912, 10, -4 }, { 44079, 10, -4 }, { 37266, 10, -4 }, { 67548, 10, -4 } }, y { { -16832, 10, -4 }, { -2488, 10, -4 }, { -2526, 10, -4 }, { -1968, 10, -3 }, { -6666, 10, -4 }, { 2685, 10, -4 }, { 1011, 10, -4 }, { -4705, 10, -4 }, { 3075, 10, -4 }, { -8191, 10, -4 }, { -3424, 10, -4 }, { 16848, 10, -4 }, { 3848, 10, -4 }, { 24119, 10, -4 }, { 17621, 10, -4 }, { 3089, 10, -4 }, { -7784, 10, -4 }, { -14417, 10, -4 }, { -11842, 10, -4 }, { 10351, 10, -4 }, { 7448, 10, -4 }, { 8868, 10, -4 }, { 5945, 10, -4 }, { -16002, 10, -4 }, { -13018, 10, -4 }, { -2497, 10, -4 }, { -1415, 10, -3 }, { 22321, 10, -4 }, { 34852, 10, -4 }, { 23687, 10, -4 }, { 10336, 10, -4 }, { 7668, 10, -4 }, { -9417, 10, -4 } }, z { { -3175, 10, -4 }, { -6136, 10, -4 }, { 8215, 10, -4 }, { 376, 10, -4 }, { 1048, 10, -4 }, { 1368, 10, -4 }, { 3285, 10, -4 }, { -1217, 10, -4 }, { -1364, 10, -4 }, { 2588, 10, -4 }, { -3707, 10, -4 }, { 843, 10, -4 }, { -3845, 10, -4 }, { 708, 10, -4 }, { -1639, 10, -4 }, { -48, 10, -4 }, { 27, 10, -2 }, { 8735, 10, -4 }, { -862, 10, -3 }, { -6361, 10, -4 }, { 11221, 10, -4 }, { -4288, 10, -4 }, { 13072, 10, -4 }, { 10236, 10, -4 }, { -7212, 10, -4 }, { 4231, 10, -4 }, { -5445, 10, -4 }, { 2698, 10, -4 }, { 2366, 10, -4 }, { -1932, 10, -4 }, { -6918, 10, -4 }, { 9648, 10, -4 }, { 10112, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041EF04A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 358375, 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 { 35584, 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 { "106641 1 17988919007325850010", "10753850 27 17748819688445505298", "11796584 16 17312824896116538699", "13533116 47 18343584053449645088", "13551218 46 18342458088781241494", "13685833 64 18334858324623439723", "13690532 89 18410295808999897621", "13862211 1 18411419505757393975", "14115302 16 17531538662492139374", "14251752 14 17749383733584022941", "14251764 18 18272372005418042313", "15885798 251 18409731755108226828", "18006028 8 18412825785097278052", "1813 80 17822300037586689014", "19141452 34 18130784594221275823", "21267235 1 18410580556989633726", "21637258 2 17095516314174987523", "22079108 93 14405177370199052766", "22224240 67 17131825482807347734", "23218964 4 18333449846550372309", "23253445 4 17561077025635538848", "23402539 116 18131346410951872069", "23536379 177 16443062785558089709", "3004659 81 18113905957438210158", "335352 9 18410856581863745247", "3472631 163 10159397861293165386", "4072396 5 18059859458425805407", "4340502 62 14549023177989517845", "4463277 17 18409730668418210396", "465052 167 18410299124530209319", "4990 188 13117997790653641696", "5104073 3 18128262379636117347", "5207 217 10087634906032143165", "5374978 207 18413385445707053008", "59682541 35 18339634634048460008", "59755656 215 17676481727596050611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32637, 10, -2 }, { 1442, 10, -2 }, { 179, 10, -2 }, { 69, 10, -2 }, { 832, 10, -2 }, { 66, 10, -2 }, { -1, 10, -2 }, { -735, 10, -2 }, { -305, 10, -2 }, { -102, 10, -2 }, { 0, 10, 0 }, { -17, 10, -2 }, { -1, 10, -2 }, { -19, 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 { 662031, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1894, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 54, 107, 111, 186, 83, 115, 88, 20, 40, 212, 44, 59, 118, 190, 90, 174, 207, 77, 92, 67, 201, 144, 108, 177, 27, 154, 131, 125, 35, 141, 72, 153, 95, 37, 147, 110, 46, 33, 58, 138, 64, 1, 104, 155, 105, 99, 86, 165, 68, 194, 156, 61, 124, 103, 137, 127, 210, 79, 13, 122, 189, 171, 19, 139, 200, 158, 76, 146, 181, 9, 173, 180, 63, 70, 208, 128, 120, 140, 26, 94, 114, 71, 57, 93, 196, 29, 11, 38, 69, 75, 43, 182, 91, 164, 113, 184, 55, 199, 28, 152, 65, 82, 202, 178, 102, 191, 185, 25, 123, 130, 39, 192, 101, 150, 135, 211, 89, 160, 81, 203, 109, 34, 168, 24, 17, 51, 159, 52, 6, 129, 188, 84, 195, 126, 50, 198, 161, 96, 14, 117, 73, 136, 32, 134, 74, 133, 78, 66, 204, 49, 121, 53, 30, 62, 166, 23, 31, 80, 142, 8, 21, 119, 162, 42, 112, 151, 5, 10, 205, 149, 116, 7, 206, 41, 175, 45, 183, 197, 148, 60, 106, 170, 132, 15, 167, 22, 179, 169, 56, 16, 209, 98, 36, 163, 87, 193, 145, 97, 47, 187, 157, 48, 12, 85, 172, 18, 176, 143, 4, 100, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 0.34", "17 0.66", "2 -0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "33 0.5", "4 -0.57", "6 0.06", "8 0.42", "9 0.09" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 17 anion", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 17, 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 2 } } }