PC-Compounds ::= { { id { id cid 68626101 }, 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 { br, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 16, 3, 6, 5, 8, 5, 9, 13, 19, 10, 20, 21, 12, 14, 15, 11, 22, 11, 23, 12, 24, 26, 25, 27, 28, 29, 16, 30, 17, 31, 18, 18, 32, 33 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 10, ltop 6, lbottom 24, right 12, rtop 7, rbottom 25, parity any, 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, 33 }, conformers { { x { { -69931, 10, -4 }, { 16747, 10, -4 }, { 30075, 10, -4 }, { 52027, 10, -4 }, { 38468, 10, -4 }, { 7824, 10, -4 }, { -30039, 10, -4 }, { 3524, 10, -3 }, { 57193, 10, -4 }, { -5315, 10, -4 }, { 48799, 10, -4 }, { -17022, 10, -4 }, { 60996, 10, -4 }, { -41677, 10, -4 }, { -30879, 10, -4 }, { -54155, 10, -4 }, { -43356, 10, -4 }, { -54995, 10, -4 }, { 34381, 10, -4 }, { 11379, 10, -4 }, { 6743, 10, -4 }, { 29111, 10, -4 }, { 67744, 10, -4 }, { -4942, 10, -4 }, { -1693, 10, -3 }, { 52839, 10, -4 }, { 6506, 10, -3 }, { 55595, 10, -4 }, { 69329, 10, -4 }, { -41046, 10, -4 }, { -22101, 10, -4 }, { -44016, 10, -4 }, { -64638, 10, -4 } }, y { { 12539, 10, -4 }, { 759, 10, -4 }, { 1953, 10, -4 }, { -7935, 10, -4 }, { -9141, 10, -4 }, { 9343, 10, -4 }, { 861, 10, -4 }, { 14254, 10, -4 }, { 4365, 10, -4 }, { 2376, 10, -4 }, { 15458, 10, -4 }, { 7208, 10, -4 }, { -19798, 10, -4 }, { 841, 10, -3 }, { -1278, 10, -3 }, { 232, 10, -3 }, { -1887, 10, -3 }, { -11321, 10, -4 }, { -18697, 10, -4 }, { 11599, 10, -4 }, { 18704, 10, -4 }, { 23193, 10, -4 }, { 5441, 10, -4 }, { -6941, 10, -4 }, { 16737, 10, -4 }, { 25049, 10, -4 }, { -20512, 10, -4 }, { -2905, 10, -3 }, { -19129, 10, -4 }, { 19056, 10, -4 }, { -19094, 10, -4 }, { -29501, 10, -4 }, { -16224, 10, -4 } }, z { { 2581, 10, -4 }, { 5628, 10, -4 }, { 2642, 10, -4 }, { 623, 10, -4 }, { 367, 10, -3 }, { -1341, 10, -4 }, { 478, 10, -4 }, { -1433, 10, -4 }, { -3452, 10, -4 }, { -2883, 10, -4 }, { -4482, 10, -4 }, { 186, 10, -3 }, { 1716, 10, -4 }, { 1942, 10, -4 }, { -2318, 10, -4 }, { 608, 10, -4 }, { -3649, 10, -4 }, { -2189, 10, -4 }, { 6864, 10, -4 }, { -11479, 10, -4 }, { 4257, 10, -4 }, { -2098, 10, -4 }, { -5823, 10, -4 }, { -8456, 10, -4 }, { 7113, 10, -4 }, { -7592, 10, -4 }, { 11853, 10, -4 }, { -566, 10, -4 }, { -5361, 10, -4 }, { 4109, 10, -4 }, { -3338, 10, -4 }, { -5779, 10, -4 }, { -325, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041726B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 525739, 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 { 20297, 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 { "10299344 5 18409732858761646147", "10595046 47 18338800116864489868", "11315181 36 17775007912082742849", "11524674 6 16845572028704874231", "11719270 70 17775286032384495278", "11796584 16 18202567293156611662", "12107183 9 17763183540198135248", "12236239 1 18409167727254930373", "12516196 113 18202281424428292256", "12916748 109 7997973491767333081", "13167823 11 18410571807750945998", "13288520 33 18412544332249213335", "13533116 47 18410292497996733594", "13914758 101 14476969948281830163", "1420 363 16805325491584779609", "14251752 14 18411417276690583353", "14251764 18 18342460361783642283", "14341114 176 18408326587679627636", "14461889 52 18193271017534192416", "14528608 73 18261675969219574964", "14933364 13 18333171661213044989", "15183329 4 18342742896636106361", "15196674 1 18410574015232397266", "17834072 33 18410575114949532500", "17844677 252 18410298007796813068", "17857418 61 18413106160720538546", "19489759 90 16774081757028624769", "20281389 69 18410856551741529801", "20645477 70 18335420145739180634", "21267235 1 18408891715239159018", "220451 1 18410299124429657613", "22950370 63 18410855485977359772", "23035841 295 18408603652051706699", "23081809 10 18272650177485833221", "23402539 116 18201996643107329485", "23522609 53 18194712373477337185", "23536379 177 18410575089163930641", "23559900 14 18270953657035830297", "239999 70 18412266134475370670", "29717793 49 18342460331233594300", "300161 21 18409725188066171553", "3004659 81 18407759223153661522", "351380 3 18409162216569478442", "4073 2 18041565861699710114", "4214541 1 18411699876885428369", "4463277 17 18335139795574500573", "465052 167 18272936025103202822", "5104073 3 18272089434855315931", "542803 24 17967813868392495965", "559249 180 18413386536744927111", "57483677 66 18410572898772736054", "59755656 520 17313105250760841395", "7495541 125 17917426566528106096", "9971528 1 17895193341876720828", "999808 66 17895768399986567091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3705, 10, -1 }, { 195, 10, -1 }, { 177, 10, -2 }, { 69, 10, -2 }, { 223, 10, -2 }, { 49, 10, -2 }, { 0, 10, 0 }, { 129, 10, -2 }, { 8, 10, -2 }, { -37, 10, -2 }, { -1, 10, -1 }, { -2, 10, -2 }, { -1, 10, -2 }, { -98, 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 { 76758, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2167, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 172, 66, 100, 177, 12, 171, 11, 76, 2, 159, 10, 161, 81, 30, 166, 114, 170, 145, 174, 9, 43, 137, 162, 23, 25, 89, 175, 72, 16, 158, 91, 5, 97, 113, 55, 149, 115, 157, 132, 165, 90, 21, 164, 60, 173, 131, 53, 160, 67, 163, 13, 63, 41, 167, 120, 75, 33, 107, 87, 102, 31, 112, 134, 24, 8, 50, 108, 147, 153, 82, 83, 128, 65, 32, 135, 70, 61, 85, 143, 84, 155, 3, 150, 6, 156, 14, 169, 42, 29, 68, 92, 93, 7, 148, 44, 168, 104, 142, 140, 111, 27, 45, 20, 116, 118, 18, 152, 80, 94, 106, 144, 58, 139, 62, 4, 127, 119, 101, 154, 48, 19, 39, 74, 99, 37, 69, 151, 123, 129, 22, 133, 125, 38, 64, 146, 136, 126, 26, 15, 49, 47, 73, 56, 17, 46, 138, 117, 28, 121, 110, 141, 34, 59, 40, 103, 130, 57, 105, 78, 51, 88, 122, 36, 52, 96, 124, 79, 35, 109, 77, 71, 176, 98, 54, 95, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.11", "10 -0.29", "11 -0.15", "12 -0.18", "13 0.14", "14 -0.15", "15 -0.15", "16 0.11", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.36", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.08", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.14", "5 -0.15", "6 0.42", "7 0.03", "8 -0.15", "9 -0.15" } }, { 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 { 4, 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 { "4", "1 1 hydrophobe", "1 2 acceptor", "6 3 4 5 8 9 11 rings", "6 7 14 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }