PC-Compounds ::= { { id { id cid 10470544 }, 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, 51, 52, 53, 54 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22 }, aid2 { 18, 19, 20, 21, 22, 54, 5, 6, 23, 24, 8, 25, 26, 7, 27, 28, 11, 12, 31, 9, 29, 30, 10, 32, 33, 13, 34, 35, 36, 37, 38, 39, 40, 41, 14, 15, 16, 42, 17, 43, 18, 44, 18, 45, 20, 46, 47, 48, 49, 22, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 38934, 10, -4 }, { 65729, 10, -4 }, { 98784, 10, -4 }, { -635, 10, -2 }, { -48725, 10, -4 }, { -72578, 10, -4 }, { -87582, 10, -4 }, { -39632, 10, -4 }, { -2487, 10, -3 }, { -15789, 10, -4 }, { -95815, 10, -4 }, { -92115, 10, -4 }, { -121, 10, -3 }, { 5597, 10, -4 }, { 5474, 10, -4 }, { 19088, 10, -4 }, { 18964, 10, -4 }, { 25771, 10, -4 }, { 43657, 10, -4 }, { 55235, 10, -4 }, { 7688, 10, -3 }, { 877, 10, -2 }, { -65731, 10, -4 }, { -65395, 10, -4 }, { -4655, 10, -3 }, { -46617, 10, -4 }, { -70513, 10, -4 }, { -70033, 10, -4 }, { -41942, 10, -4 }, { -416, 10, -2 }, { -89537, 10, -4 }, { -22627, 10, -4 }, { -2287, 10, -3 }, { -17956, 10, -4 }, { -17888, 10, -4 }, { -92967, 10, -4 }, { -1065, 10, -2 }, { -94346, 10, -4 }, { -87518, 10, -4 }, { -102967, 10, -4 }, { -89556, 10, -4 }, { 503, 10, -4 }, { 272, 10, -4 }, { 2408, 10, -3 }, { 24117, 10, -4 }, { 47034, 10, -4 }, { 35896, 10, -4 }, { 51978, 10, -4 }, { 58826, 10, -4 }, { 73884, 10, -4 }, { 80743, 10, -4 }, { 90992, 10, -4 }, { 83985, 10, -4 }, { 105516, 10, -4 } }, y { { -291, 10, -3 }, { 4962, 10, -4 }, { 11361, 10, -4 }, { -661, 10, -4 }, { 3336, 10, -4 }, { 11676, 10, -4 }, { 8256, 10, -4 }, { -8959, 10, -4 }, { -4983, 10, -4 }, { -17279, 10, -4 }, { 21145, 10, -4 }, { -161, 10, -4 }, { -13452, 10, -4 }, { -12348, 10, -4 }, { -11015, 10, -4 }, { -8808, 10, -4 }, { -7474, 10, -4 }, { -6371, 10, -4 }, { 4264, 10, -4 }, { 13122, 10, -4 }, { 12761, 10, -4 }, { 354, 10, -3 }, { -6928, 10, -4 }, { -6693, 10, -4 }, { 9777, 10, -4 }, { 9186, 10, -4 }, { 17722, 10, -4 }, { 17909, 10, -4 }, { -15524, 10, -4 }, { -14676, 10, -4 }, { 254, 10, -3 }, { 1795, 10, -4 }, { 599, 10, -4 }, { -23047, 10, -4 }, { -24025, 10, -4 }, { 27148, 10, -4 }, { 18903, 10, -4 }, { 27259, 10, -4 }, { -10089, 10, -4 }, { -1654, 10, -4 }, { 4686, 10, -4 }, { -14264, 10, -4 }, { -11824, 10, -4 }, { -8324, 10, -4 }, { -5579, 10, -4 }, { -2992, 10, -4 }, { 10735, 10, -4 }, { 20008, 10, -4 }, { 18877, 10, -4 }, { 19848, 10, -4 }, { 18579, 10, -4 }, { -3431, 10, -4 }, { -2356, 10, -4 }, { 5178, 10, -4 } }, z { { 52, 10, -3 }, { 267, 10, -3 }, { -10974, 10, -4 }, { 464, 10, -4 }, { 634, 10, -4 }, { 532, 10, -4 }, { 1093, 10, -4 }, { 242, 10, -4 }, { 743, 10, -4 }, { 15, 10, -4 }, { 174, 10, -3 }, { -10843, 10, -4 }, { 145, 10, -4 }, { 1227, 10, -3 }, { -11853, 10, -4 }, { 12397, 10, -4 }, { -11727, 10, -4 }, { 398, 10, -4 }, { 11912, 10, -4 }, { 7732, 10, -4 }, { -1414, 10, -4 }, { -6697, 10, -4 }, { 9181, 10, -4 }, { -8481, 10, -4 }, { -7973, 10, -4 }, { 9668, 10, -4 }, { -8395, 10, -4 }, { 92, 10, -2 }, { 872, 10, -3 }, { -8909, 10, -4 }, { 10254, 10, -4 }, { -7591, 10, -4 }, { 9977, 10, -4 }, { -9067, 10, -4 }, { 8415, 10, -4 }, { 10445, 10, -4 }, { 2602, 10, -4 }, { -7229, 10, -4 }, { -10713, 10, -4 }, { -1064, 10, -3 }, { -20325, 10, -4 }, { 21677, 10, -4 }, { -21361, 10, -4 }, { 22029, 10, -4 }, { -21104, 10, -4 }, { 194, 10, -2 }, { 16182, 10, -4 }, { -151, 10, -4 }, { 16335, 10, -4 }, { -923, 10, -3 }, { 7042, 10, -4 }, { 1081, 10, -4 }, { -15144, 10, -4 }, { -1429, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009FC49000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 413872, 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 { 3045, 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 { "10 15 17022899051543810091", "10162869 55 17095239251301171919", "106641 1 14345794959418017244", "10674148 151 10159700197052516295", "11409948 35 18337110043973034606", "11409948 41 15338850707726037068", "11463208 3 11167639016791616893", "12498461 61 11963398466401824697", "12643181 29 10879985874815249869", "13540713 4 15721335562126784519", "13540713 5 15576427845147343811", "13668630 136 11239991262258347377", "13685833 64 10881399824844813859", "14251764 18 14273455885607556834", "14251764 46 18410293613981348575", "14344974 52 17632289129063892105", "14428016 248 18040437706587013725", "14428016 86 18341897381032298459", "15461852 350 18201154455723588951", "155225 1 18408885123282374849", "15690457 1 9511458926897571865", "15706992 2 18041007244940983104", "1754911 235 17775281664940629917", "18335252 114 17418374714328212064", "20105231 36 13758067537962655925", "2026 5 10663559092166713740", "20505436 4 18335976523865937275", "21095123 293 18040718073599702076", "21344244 246 13686034076755581900", "21585482 111 18264769866413884397", "21792934 111 17774998008906406680", "21792961 116 16415204489869109527", "22224240 67 16660642964426129987", "232437 2 9943807789823488044", "23524908 199 17632583713098318788", "23559900 14 15482102912734851210", "246663 6 9727633917046330929", "24771293 8 18408886214436281037", "3004659 81 12175614080323000619", "3178227 256 14273455885992477314", "33532 11 8358259250771768297", "5758199 1 17676486155053140475", "57828716 8 13110969692094187300", "59682541 35 12973603357169227540", "636775 8 15626216958544104661", "6438161 24 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release "2012.02.08" }, value ivec { 2, 41, 15, 63, 27, 73, 71, 12, 28, 67, 89, 43, 50, 36, 21, 56, 61, 52, 74, 35, 25, 84, 45, 57, 79, 65, 44, 3, 68, 13, 51, 47, 8, 24, 64, 38, 9, 88, 23, 82, 55, 54, 16, 59, 72, 31, 78, 17, 81, 46, 11, 85, 76, 30, 77, 26, 91, 32, 18, 33, 58, 19, 62, 66, 60, 29, 80, 87, 53, 42, 37, 75, 14, 10, 4, 34, 90, 6, 86, 70, 22, 39, 20, 7, 48, 40, 1, 49, 69, 83, 5 } } } } }, 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 -0.36", "10 0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "3 -0.68", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "54 0.4" } }, { 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 { 13, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "3 7 11 12 hydrophobe", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 22, 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 } } }