PC-Compounds ::= { { id { id cid 53315982 }, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, element { cl, f, f, f, o, o, n, n, n, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 34, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 25, 33, 33, 33, 18, 34, 18, 11, 13, 14, 10, 13, 13, 19, 44, 12, 15, 38, 12, 17, 18, 16, 39, 40, 20, 21, 22, 23, 41, 42, 43, 24, 45, 46, 25, 47, 26, 48, 27, 49, 28, 50, 31, 32, 30, 30, 51, 29, 52, 29, 53, 33, 54, 35, 55, 36, 56, 57, 58, 59, 37, 60, 37, 61, 62 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 12, bottom 15, below 38, parity any, type tetrahedral } }, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 2683, 10, -4 }, { 45152, 10, -4 }, { 56708, 10, -4 }, { 55567, 10, -4 }, { -53669, 10, -4 }, { -46056, 10, -4 }, { -9809, 10, -4 }, { -15544, 10, -4 }, { 3473, 10, -4 }, { -27492, 10, -4 }, { -2241, 10, -3 }, { -31028, 10, -4 }, { -7696, 10, -4 }, { 777, 10, -4 }, { -26239, 10, -4 }, { 13072, 10, -4 }, { -25737, 10, -4 }, { -44354, 10, -4 }, { 6592, 10, -4 }, { -13806, 10, -4 }, { -37528, 10, -4 }, { 11852, 10, -4 }, { 25701, 10, -4 }, { 14903, 10, -4 }, { -1266, 10, -3 }, { -36382, 10, -4 }, { 23259, 10, -4 }, { 37107, 10, -4 }, { 35887, 10, -4 }, { -23949, 10, -4 }, { 2882, 10, -3 }, { 8696, 10, -4 }, { 48082, 10, -4 }, { -67231, 10, -4 }, { 36531, 10, -4 }, { 16407, 10, -4 }, { 30325, 10, -4 }, { -35629, 10, -4 }, { -1993, 10, -4 }, { 2946, 10, -4 }, { -23558, 10, -4 }, { -36338, 10, -4 }, { -20067, 10, -4 }, { 9389, 10, -4 }, { -2327, 10, -4 }, { 12273, 10, -4 }, { -4927, 10, -4 }, { -47275, 10, -4 }, { 2182, 10, -4 }, { 26776, 10, -4 }, { -4517, 10, -3 }, { 22087, 10, -4 }, { 46903, 10, -4 }, { -23206, 10, -4 }, { 33777, 10, -4 }, { -2096, 10, -4 }, { -73745, 10, -4 }, { -69643, 10, -4 }, { -68865, 10, -4 }, { 47366, 10, -4 }, { 11579, 10, -4 }, { 36327, 10, -4 } }, y { { -30243, 10, -4 }, { -4047, 10, -4 }, { 1071, 10, -4 }, { 15008, 10, -4 }, { 9534, 10, -4 }, { 14457, 10, -4 }, { 20008, 10, -4 }, { -1741, 10, -4 }, { 8778, 10, -4 }, { -2064, 10, -4 }, { 2164, 10, -3 }, { 11237, 10, -4 }, { 8646, 10, -4 }, { 3009, 10, -3 }, { -13259, 10, -4 }, { 23899, 10, -4 }, { 35251, 10, -4 }, { 11996, 10, -4 }, { -2022, 10, -4 }, { -16267, 10, -4 }, { -20506, 10, -4 }, { 13214, 10, -4 }, { 28834, 10, -4 }, { -12349, 10, -4 }, { -26521, 10, -4 }, { -30763, 10, -4 }, { 7461, 10, -4 }, { 23084, 10, -4 }, { 12397, 10, -4 }, { -33769, 10, -4 }, { -11421, 10, -4 }, { -22858, 10, -4 }, { 6256, 10, -4 }, { 9916, 10, -4 }, { -21001, 10, -4 }, { -32439, 10, -4 }, { -31509, 10, -4 }, { -4786, 10, -4 }, { 38351, 10, -4 }, { 34673, 10, -4 }, { 43138, 10, -4 }, { 36358, 10, -4 }, { 37086, 10, -4 }, { 16971, 10, -4 }, { -6588, 10, -4 }, { 1875, 10, -4 }, { -10754, 10, -4 }, { -18329, 10, -4 }, { 949, 10, -3 }, { 37157, 10, -4 }, { -36415, 10, -4 }, { -78, 10, -3 }, { 26996, 10, -4 }, { -4179, 10, -3 }, { -3262, 10, -4 }, { -23967, 10, -4 }, { 7803, 10, -4 }, { 19855, 10, -4 }, { 2265, 10, -4 }, { -20267, 10, -4 }, { -40675, 10, -4 }, { -38973, 10, -4 } }, z { { 2438, 10, -3 }, { 25634, 10, -4 }, { 7941, 10, -4 }, { 24519, 10, -4 }, { -457, 10, -3 }, { 16732, 10, -4 }, { -7697, 10, -4 }, { -16287, 10, -4 }, { -23821, 10, -4 }, { -7647, 10, -4 }, { -1491, 10, -4 }, { -131, 10, -3 }, { -15758, 10, -4 }, { -6074, 10, -4 }, { 2584, 10, -4 }, { -29, 10, -4 }, { 4187, 10, -4 }, { 4947, 10, -4 }, { -32598, 10, -4 }, { 8146, 10, -4 }, { 6408, 10, -4 }, { 8855, 10, -4 }, { -3309, 10, -4 }, { -25502, 10, -4 }, { 17532, 10, -4 }, { 15793, 10, -4 }, { 14455, 10, -4 }, { 2293, 10, -4 }, { 11174, 10, -4 }, { 21357, 10, -4 }, { -25674, 10, -4 }, { -18749, 10, -4 }, { 17175, 10, -4 }, { -4, 10, -4 }, { -19091, 10, -4 }, { -12166, 10, -4 }, { -12335, 10, -4 }, { -14506, 10, -4 }, { 539, 10, -4 }, { -15804, 10, -4 }, { -3098, 10, -4 }, { 6647, 10, -4 }, { 13371, 10, -4 }, { -24561, 10, -4 }, { -37075, 10, -4 }, { -41142, 10, -4 }, { 5293, 10, -4 }, { 213, 10, -3 }, { 12045, 10, -4 }, { -10213, 10, -4 }, { 18759, 10, -4 }, { 21436, 10, -4 }, { -323, 10, -4 }, { 28655, 10, -4 }, { -30866, 10, -4 }, { -18781, 10, -4 }, { -8526, 10, -4 }, { 3885, 10, -4 }, { 7646, 10, -4 }, { -19207, 10, -4 }, { -699, 10, -3 }, { -7217, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D898E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035516, 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 { 35522, 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 { "11578080 2 17913244019985001227", "12107698 1 17915458294537565397", "12156800 1 17968394415407483042", "12422481 6 18060126640590274106", "12597179 24 18413108376781225459", "12633257 1 18260258672661024064", "13617811 41 17895766097567630613", "13726171 33 17901981790943874444", "14020679 6 17482013136777721785", "14295345 954 17986937734512015441", "14725015 67 18049442539346383895", "20600515 1 17968092062008775269", "20691752 17 18263943046306343837", "20764821 26 18264790868122654943", "22223350 30 18115041731159193611", "23559900 14 18264229004943692277", "244849 19 18271823314366225347", "3052486 1 17895209825544373643", "3411729 13 17489305265586650180", "3493558 16 15693226431418946313", "35225 105 17680669818736134678", "4093350 32 17346326947523213685", "45266715 3 18335974291115225135", "460360 51 17750812106641853115", "4616759 239 17545893629557249534", "56638632 33 16526099836929419025" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71481, 10, -2 }, { 1016, 10, -2 }, { 465, 10, -2 }, { 289, 10, -2 }, { 313, 10, -2 }, { 141, 10, -2 }, { -6, 10, -1 }, { -273, 10, -2 }, { 457, 10, -2 }, { 64, 10, -2 }, { 11, 10, -1 }, { -308, 10, -2 }, { 172, 10, -2 }, { 323, 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 { 1541754, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3934, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 84, 122, 75, 58, 95, 27, 106, 6, 123, 76, 3, 86, 94, 102, 21, 20, 107, 120, 16, 90, 115, 32, 104, 87, 125, 55, 30, 116, 60, 82, 110, 61, 99, 15, 42, 117, 68, 91, 108, 121, 39, 11, 36, 103, 63, 101, 51, 72, 65, 33, 80, 93, 124, 49, 109, 5, 37, 45, 24, 70, 62, 13, 22, 34, 44, 12, 119, 89, 74, 67, 96, 113, 8, 17, 23, 98, 38, 118, 57, 85, 88, 64, 71, 43, 28, 105, 25, 83, 114, 92, 73, 69, 10, 112, 4, 26, 53, 81, 18, 56, 100, 78, 31, 111, 77, 41, 9, 47, 46, 79, 35, 97, 48, 66, 19, 59, 29, 50, 7, 14, 1, 40, 54, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.18", "10 0.53", "11 -0.04", "12 -0.12", "13 0.55", "14 0.51", "15 -0.14", "16 -0.14", "17 0.14", "18 0.71", "19 0.51", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 1.16", "34 0.28", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.34", "44 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "7 -0.52", "8 -0.7", "9 -0.82" } }, { 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 { 94, 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 { "7", "1 6 acceptor", "1 9 donor", "4 7 8 9 13 cation", "6 15 20 21 25 26 30 rings", "6 16 22 23 27 28 29 rings", "6 24 31 32 35 36 37 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }