PC-Compounds ::= { { id { id cid 70253497 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 9, 11, 13, 20, 18, 21, 11, 6, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 34, 15, 13, 14, 16, 17, 15, 35, 36, 19, 37, 18, 38, 19, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, double, 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, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 12, lbottom 35, right 15, rtop 11, rbottom 36, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 2216, 10, -3 }, { -35696, 10, -4 }, { -62796, 10, -4 }, { 12826, 10, -4 }, { 59717, 10, -4 }, { 70339, 10, -4 }, { 45409, 10, -4 }, { 84651, 10, -4 }, { 35225, 10, -4 }, { 94823, 10, -4 }, { 11867, 10, -4 }, { -25746, 10, -4 }, { -36792, 10, -4 }, { -12489, 10, -4 }, { -827, 10, -4 }, { -27153, 10, -4 }, { -49242, 10, -4 }, { -50648, 10, -4 }, { -39602, 10, -4 }, { -32508, 10, -4 }, { -63518, 10, -4 }, { 61397, 10, -4 }, { 60988, 10, -4 }, { 68581, 10, -4 }, { 69155, 10, -4 }, { 43501, 10, -4 }, { 44016, 10, -4 }, { 86404, 10, -4 }, { 86089, 10, -4 }, { 36732, 10, -4 }, { 36333, 10, -4 }, { 93513, 10, -4 }, { 93846, 10, -4 }, { 104988, 10, -4 }, { -12591, 10, -4 }, { -197, 10, -4 }, { -18819, 10, -4 }, { -57863, 10, -4 }, { -39999, 10, -4 }, { -40474, 10, -4 }, { -22976, 10, -4 }, { -31637, 10, -4 }, { -73894, 10, -4 }, { -57325, 10, -4 }, { -61162, 10, -4 } }, y { { 1051, 10, -4 }, { 23507, 10, -4 }, { -15617, 10, -4 }, { 20623, 10, -4 }, { 104, 10, -3 }, { -9246, 10, -4 }, { -4099, 10, -4 }, { -4018, 10, -4 }, { 6343, 10, -4 }, { -14818, 10, -4 }, { 9301, 10, -4 }, { 211, 10, -3 }, { 9976, 10, -4 }, { 8162, 10, -4 }, { 2119, 10, -4 }, { -11711, 10, -4 }, { 4018, 10, -4 }, { -9803, 10, -4 }, { -17668, 10, -4 }, { 28525, 10, -4 }, { -29794, 10, -4 }, { 4041, 10, -4 }, { 10049, 10, -4 }, { -12414, 10, -4 }, { -18169, 10, -4 }, { -6934, 10, -4 }, { -1324, 10, -3 }, { -498, 10, -4 }, { 4552, 10, -4 }, { 8857, 10, -4 }, { 15427, 10, -4 }, { -18374, 10, -4 }, { -23375, 10, -4 }, { -10876, 10, -4 }, { 1828, 10, -3 }, { -7865, 10, -4 }, { -18135, 10, -4 }, { 10133, 10, -4 }, { -28444, 10, -4 }, { 26088, 10, -4 }, { 24472, 10, -4 }, { 39404, 10, -4 }, { -32714, 10, -4 }, { -34919, 10, -4 }, { -3292, 10, -3 } }, z { { -152, 10, -3 }, { 1594, 10, -4 }, { 3038, 10, -4 }, { -9496, 10, -4 }, { -457, 10, -4 }, { 3521, 10, -4 }, { 107, 10, -3 }, { 2227, 10, -4 }, { -3309, 10, -4 }, { 5592, 10, -4 }, { -5032, 10, -4 }, { -2976, 10, -4 }, { 301, 10, -4 }, { -5163, 10, -4 }, { -2488, 10, -4 }, { -4232, 10, -4 }, { 2322, 10, -4 }, { 1069, 10, -4 }, { -2208, 10, -4 }, { 14553, 10, -4 }, { 1592, 10, -4 }, { -10875, 10, -4 }, { 5674, 10, -4 }, { 13878, 10, -4 }, { -2754, 10, -4 }, { 11495, 10, -4 }, { -4833, 10, -4 }, { -8005, 10, -4 }, { 8906, 10, -4 }, { -13874, 10, -4 }, { 2731, 10, -4 }, { 15861, 10, -4 }, { -1165, 10, -4 }, { 4631, 10, -4 }, { -9146, 10, -4 }, { 1701, 10, -4 }, { -6955, 10, -4 }, { 4869, 10, -4 }, { -338, 10, -3 }, { 21654, 10, -4 }, { 18087, 10, -4 }, { 13889, 10, -4 }, { 3515, 10, -4 }, { 9031, 10, -4 }, { -8638, 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 "042FFBB900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 593561, 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 { 30447, 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 17704068521760522844", "10299344 5 18261112968195959942", "10411042 1 18267584788247590749", "106641 1 13614241516685908647", "11315181 36 18408604755573770281", "11524674 6 17418370307765892670", "12091667 2 16732985284868148292", "12236239 1 18260269667613868997", "125118 31 10663809794604516762", "12741549 16 16630808833672523019", "13288520 33 18260265252698478181", "13403585 85 17989485208374777224", "13668630 136 17385722525749392730", "14251764 18 18333733533588253790", "14556957 393 15140969400846459942", "14729087 3 10447929469160346358", "15183329 4 10665223744829097862", "15690457 1 18334008415764284850", "15716309 27 18411980278415447974", "17093844 174 18410852127619084384", "17780758 139 18341892965700728321", "17844677 252 18343588460234283880", "20281389 69 12535354489321539018", "21130935 74 18340202987250652434", "21267235 1 18261395576099901542", "21315759 40 18040437685744971822", "21315763 28 18410011048948146976", "21792934 111 18272368724791191313", "2297311 6 18129959965322827837", "23035841 295 18333731308689751198", "23081809 10 18113346301983401692", "23522609 53 17971221195621183684", "23559900 14 18265047123631905409", "33532 11 18187360988370351562", "4214541 1 18411702071503096373", "5104073 3 17773609229727894586", "559249 180 18334856113147779495", "59682541 35 18201432611059578442", "5969126 39 16878218684954268332", "67123 10 18408040724606875670", "999808 66 17604159202410353947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40869, 10, -2 }, { 2419, 10, -2 }, { 25, 10, -1 }, { 82, 10, -2 }, { 5765, 10, -2 }, { 19, 10, -2 }, { 1, 10, -1 }, { -1629, 10, -2 }, { 543, 10, -2 }, { -526, 10, -2 }, { 56, 10, -2 }, { -14, 10, -2 }, { 33, 10, -2 }, { -115, 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 { 816928, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2419, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 34, 56, 5, 67, 57, 26, 22, 18, 21, 61, 20, 63, 12, 55, 36, 11, 37, 58, 45, 17, 24, 16, 62, 41, 46, 28, 30, 40, 6, 38, 3, 42, 10, 8, 35, 59, 48, 70, 54, 43, 2, 29, 66, 9, 4, 19, 33, 64, 25, 52, 51, 23, 31, 60, 49, 15, 44, 65, 39, 27, 7, 13, 69, 50, 14, 47, 68, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.43", "11 0.71", "12 0.03", "13 0.08", "14 -0.18", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "3 -0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "9 0.28" } }, { 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 { 1, 10, 1 } }, { 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 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 5 6 7 8 hydrophobe", "6 12 13 16 17 18 19 rings" } } }, count { heavy-atom 21, 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 } } }