PC-Compound ::= { id { id cid 1128755 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28 }, aid2 { 9, 25, 19, 28, 12, 18, 7, 12, 31, 11, 18, 35, 8, 29, 30, 9, 10, 13, 14, 32, 12, 16, 15, 33, 15, 34, 37, 19, 36, 18, 20, 21, 22, 23, 38, 24, 39, 26, 40, 27, 41, 27, 42, 44, 45, 46, 28, 43, 47, 48 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 11, ltop 6, lbottom 12, right 16, rtop 19, 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, 46, 47, 48 }, conformers { { x { { -3678, 10, -3 }, { 39675, 10, -4 }, { -4619, 10, -4 }, { -6721, 10, -4 }, { -10019, 10, -4 }, { 14567, 10, -4 }, { -2365, 10, -3 }, { -33161, 10, -4 }, { -39262, 10, -4 }, { -3577, 10, -3 }, { 12217, 10, -4 }, { -1538, 10, -4 }, { -48074, 10, -4 }, { -44583, 10, -4 }, { -50735, 10, -4 }, { 21401, 10, -4 }, { 926, 10, -3 }, { 4897, 10, -4 }, { 34944, 10, -4 }, { -16, 10, -3 }, { 2259, 10, -3 }, { 4457, 10, -3 }, { 3935, 10, -4 }, { 26684, 10, -4 }, { -25922, 10, -4 }, { 56197, 10, -4 }, { 17356, 10, -4 }, { 52702, 10, -4 }, { -24181, 10, -4 }, { -26274, 10, -4 }, { -6622, 10, -4 }, { -31105, 10, -4 }, { -52907, 10, -4 }, { -46662, 10, -4 }, { 23799, 10, -4 }, { 1853, 10, -3 }, { -57597, 10, -4 }, { -10636, 10, -4 }, { 3011, 10, -3 }, { 43532, 10, -4 }, { -3324, 10, -4 }, { 37118, 10, -4 }, { 65908, 10, -4 }, { -20964, 10, -4 }, { -18582, 10, -4 }, { -29864, 10, -4 }, { 20541, 10, -4 }, { 58037, 10, -4 } }, y { { -12552, 10, -4 }, { -788, 10, -3 }, { -18416, 10, -4 }, { 8001, 10, -4 }, { -2005, 10, -3 }, { 251, 10, -4 }, { -24457, 10, -4 }, { -12911, 10, -4 }, { -7522, 10, -4 }, { -7702, 10, -4 }, { -13088, 10, -4 }, { -17364, 10, -4 }, { 3204, 10, -4 }, { 3023, 10, -4 }, { 8475, 10, -4 }, { -22781, 10, -4 }, { 23946, 10, -4 }, { 10015, 10, -4 }, { -20394, 10, -4 }, { 33203, 10, -4 }, { 27167, 10, -4 }, { -2981, 10, -3 }, { 46279, 10, -4 }, { 40243, 10, -4 }, { -6824, 10, -4 }, { -22575, 10, -4 }, { 49799, 10, -4 }, { -9279, 10, -4 }, { -3081, 10, -3 }, { -30879, 10, -4 }, { -18932, 10, -4 }, { -1187, 10, -3 }, { 7502, 10, -4 }, { 7122, 10, -4 }, { 2797, 10, -4 }, { -3314, 10, -3 }, { 16825, 10, -4 }, { 30609, 10, -4 }, { 20174, 10, -4 }, { -40546, 10, -4 }, { 53718, 10, -4 }, { 43014, 10, -4 }, { -26553, 10, -4 }, { -14765, 10, -4 }, { -2003, 10, -4 }, { 568, 10, -4 }, { 59984, 10, -4 }, { -79, 10, -4 } }, z { { 21959, 10, -4 }, { 2425, 10, -4 }, { -21026, 10, -4 }, { -832, 10, -3 }, { 1435, 10, -4 }, { -3075, 10, -4 }, { -452, 10, -4 }, { -1734, 10, -4 }, { 9543, 10, -4 }, { -14363, 10, -4 }, { -4989, 10, -4 }, { -9173, 10, -4 }, { 8172, 10, -4 }, { -15732, 10, -4 }, { -4465, 10, -4 }, { -3322, 10, -4 }, { -2092, 10, -4 }, { -4871, 10, -4 }, { 569, 10, -4 }, { 1884, 10, -4 }, { -3573, 10, -4 }, { 2883, 10, -4 }, { 4494, 10, -4 }, { -96, 10, -3 }, { 29218, 10, -4 }, { 6459, 10, -4 }, { 3074, 10, -4 }, { 6034, 10, -4 }, { -9379, 10, -4 }, { 8026, 10, -4 }, { 10944, 10, -4 }, { -23243, 10, -4 }, { 16905, 10, -4 }, { -25572, 10, -4 }, { 257, 10, -4 }, { -5019, 10, -4 }, { -5531, 10, -4 }, { 3092, 10, -4 }, { -7069, 10, -4 }, { 2145, 10, -4 }, { 7643, 10, -4 }, { -2153, 10, -4 }, { 9027, 10, -4 }, { 34864, 10, -4 }, { 22673, 10, -4 }, { 36253, 10, -4 }, { 509, 10, -3 }, { 7922, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0011393300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 850765, 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 { 45674, 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 { "10006869 2 17905873795675303751", "10074138 170 17687162215912381592", "10675989 125 16316383335465632269", "1100329 8 18410570699506946015", "11456790 92 18114754716322868033", "11578080 2 14492485208111029718", "12156800 1 17689963792714345145", "12160290 23 17613740123200997340", "12166972 35 18130215039103999219", "12516196 113 18410288077922095486", "12549972 3 17749679583705367481", "12553582 1 18269012928380454030", "12788726 201 18045210540787560970", "13004483 165 18194107535029124842", "13134695 92 18410014329453783389", "13583140 156 18190755321454666523", "13590594 115 18339357461753682120", "138480 1 18339072791885584852", "14466204 15 18265614282373331755", "14790565 3 17760087711256856492", "15042514 8 18050282571115464926", "15081414 286 18341338794708082470", "15238133 3 18044956588245729783", "15295992 7 18187938283092177907", "15463212 79 17261869365399012297", "15927050 60 17908142428188125620", "16087824 20 18123184611274336965", "17980427 23 17703795799304806011", "20101258 96 18267867190552382016", "20600515 1 18201445752704968886", "20739085 24 18343021108113171506", "3552219 110 17969521333474367214", "4015057 19 18336532894128862279", "513202 73 17981612559360499430", "6004065 56 18339349804417902279", "69474 34 18410571773396521454", "7226269 152 18115304462618587702", "79837 15 17040913738354385768", "9777508 108 17476075731554490016", "9981440 41 17617930778736951705" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 1038, 10, -2 }, { 568, 10, -2 }, { 154, 10, -2 }, { 46, 10, -2 }, { 941, 10, -2 }, { 77, 10, -2 }, { -72, 10, -1 }, { 189, 10, -2 }, { 663, 10, -2 }, { 39, 10, -2 }, { -218, 10, -2 }, { -74, 10, -2 }, { -2, 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 { 1176847, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2953, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 134, 96, 63, 51, 38, 31, 127, 70, 148, 25, 114, 130, 140, 67, 85, 160, 159, 64, 103, 119, 110, 71, 112, 76, 126, 28, 42, 39, 21, 101, 89, 57, 41, 118, 78, 24, 27, 80, 115, 90, 45, 94, 158, 100, 109, 102, 40, 149, 48, 142, 16, 19, 104, 153, 128, 66, 150, 46, 132, 34, 144, 157, 105, 108, 117, 133, 138, 139, 99, 17, 124, 155, 74, 9, 30, 146, 98, 68, 22, 83, 55, 60, 1, 84, 135, 59, 97, 137, 86, 52, 156, 54, 79, 26, 111, 65, 92, 23, 95, 87, 143, 36, 123, 93, 107, 120, 113, 58, 11, 32, 116, 56, 69, 154, 121, 13, 29, 37, 136, 73, 81, 152, 53, 61, 62, 44, 49, 147, 122, 141, 125, 35, 12, 72, 88, 129, 4, 131, 18, 6, 43, 82, 91, 77, 47, 33, 20, 8, 106, 5, 75, 151, 14, 50, 145, 7, 10, 3, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 -0.36", "10 -0.15", "11 0.12", "12 0.62", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.11", "17 0.09", "18 0.54", "19 0.09", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.57", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "5 -0.73", "6 -0.54", "7 0.44", "8 -0.14", "9 0.08" } }, { 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 { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 2 19 22 26 28 rings", "6 17 20 21 23 24 27 rings", "6 8 9 10 13 14 15 rings" } } }, count { heavy-atom 28, 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 4 } }