PC-Compounds ::= { { id { id cid 70697553 }, 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, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 12, 14, 11, 31, 13, 32, 15, 36, 22, 45, 12, 16, 17, 17, 18, 19, 20, 35, 16, 23, 19, 23, 12, 13, 25, 26, 14, 27, 15, 28, 29, 30, 18, 33, 19, 21, 22, 34, 24, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 6, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 8, top 22, bottom 21, below 34, parity counterclockwise, 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 }, conformers { { x { { 3354, 10, -3 }, { 29315, 10, -4 }, { 51696, 10, -4 }, { 4685, 10, -3 }, { -52503, 10, -4 }, { 11128, 10, -4 }, { -5964, 10, -4 }, { -34668, 10, -4 }, { -935, 10, -4 }, { -25002, 10, -4 }, { 32239, 10, -4 }, { 25373, 10, -4 }, { 46864, 10, -4 }, { 46391, 10, -4 }, { 47499, 10, -4 }, { -139, 10, -4 }, { 7117, 10, -4 }, { -10625, 10, -4 }, { -23445, 10, -4 }, { -48084, 10, -4 }, { -57244, 10, -4 }, { -52752, 10, -4 }, { -13815, 10, -4 }, { -52835, 10, -4 }, { 29262, 10, -4 }, { 24785, 10, -4 }, { 53298, 10, -4 }, { 53978, 10, -4 }, { 39248, 10, -4 }, { 57005, 10, -4 }, { 34903, 10, -4 }, { 60964, 10, -4 }, { 14103, 10, -4 }, { -48524, 10, -4 }, { -33031, 10, -4 }, { 47604, 10, -4 }, { -57575, 10, -4 }, { -67486, 10, -4 }, { -63008, 10, -4 }, { -46354, 10, -4 }, { -15436, 10, -4 }, { -43099, 10, -4 }, { -60086, 10, -4 }, { -52193, 10, -4 }, { -55629, 10, -4 } }, y { { 6224, 10, -4 }, { -20564, 10, -4 }, { -16599, 10, -4 }, { 30426, 10, -4 }, { 9877, 10, -4 }, { 684, 10, -4 }, { 14549, 10, -4 }, { 4532, 10, -4 }, { -20248, 10, -4 }, { -16943, 10, -4 }, { -7472, 10, -4 }, { -399, 10, -3 }, { -5521, 10, -4 }, { 6617, 10, -4 }, { 19826, 10, -4 }, { -7023, 10, -4 }, { 13558, 10, -4 }, { 176, 10, -3 }, { -3643, 10, -4 }, { -497, 10, -4 }, { 9383, 10, -4 }, { -2576, 10, -4 }, { -24312, 10, -4 }, { 11951, 10, -4 }, { -421, 10, -4 }, { -12519, 10, -4 }, { -4392, 10, -4 }, { 6191, 10, -4 }, { 2115, 10, -3 }, { 20473, 10, -4 }, { -22312, 10, -4 }, { -14737, 10, -4 }, { 21768, 10, -4 }, { -10081, 10, -4 }, { 14514, 10, -4 }, { 38731, 10, -4 }, { 19029, 10, -4 }, { 5461, 10, -4 }, { -6413, 10, -4 }, { -9614, 10, -4 }, { -34916, 10, -4 }, { 16926, 10, -4 }, { 18426, 10, -4 }, { 2587, 10, -4 }, { 8188, 10, -4 } }, z { { 10014, 10, -4 }, { -13704, 10, -4 }, { 1808, 10, -4 }, { 5301, 10, -4 }, { 19128, 10, -4 }, { 209, 10, -3 }, { -1454, 10, -4 }, { -1981, 10, -4 }, { 4603, 10, -4 }, { 2258, 10, -4 }, { -9244, 10, -4 }, { 3922, 10, -4 }, { -5776, 10, -4 }, { 3415, 10, -4 }, { -4077, 10, -4 }, { 2504, 10, -4 }, { -31, 10, -3 }, { 283, 10, -4 }, { 203, 10, -4 }, { -2168, 10, -4 }, { -95, 10, -2 }, { 12242, 10, -4 }, { 43, 10, -2 }, { -23855, 10, -4 }, { -17102, 10, -4 }, { 1079, 10, -3 }, { -14549, 10, -4 }, { 11313, 10, -4 }, { -11145, 10, -4 }, { -9461, 10, -4 }, { -21467, 10, -4 }, { 4093, 10, -4 }, { -1156, 10, -4 }, { -75, 10, -2 }, { -2733, 10, -4 }, { 3, 10, -2 }, { -4284, 10, -4 }, { -9592, 10, -4 }, { 12435, 10, -4 }, { 17656, 10, -4 }, { 5911, 10, -4 }, { -24293, 10, -4 }, { -28893, 10, -4 }, { -29489, 10, -4 }, { 2818, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C25100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 543164, 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 { 91971, 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 { "10014705 185 18335416911085208519", "10366900 7 17489592289898049032", "10906281 52 18270136702494717152", "12236239 1 17775286041738768057", "12403259 118 16805041835265726021", "12403259 415 18260266339525748445", "12788726 201 18272369728763967120", "12969540 114 18335405860334946415", "13675066 3 17968100840953660859", "14790565 3 18339651044596868649", "15081414 286 18409737287031801092", "15099037 51 18408321086248267871", "15183329 4 18272933804019483095", "15196674 1 18338236067457469562", "15375358 24 18412828014401576062", "1601671 61 17749104444524035517", "17844677 252 18334017168380139517", "17980427 23 17752483433104225508", "200 152 16988843869222672242", "20645477 56 18260547852724420765", "20645477 70 17988929946586863278", "21033648 29 18187352251694760173", "21859007 373 17678154041610705396", "220451 1 15698287711465132103", "23081809 10 17561363980726846281", "23402539 116 17418093196485983769", "23536379 177 16487256534972386027", "23559900 14 18412829097244953078", "2916195 48 18260826037972609741", "293599 30 18260263049448742471", "3004659 81 18333449825197114874", "335352 9 18409446969276142686", "34797466 226 14476675368436772201", "34934 24 18337386140779589978", "4340502 62 16225766307029708041", "495365 180 17632003252346986106", "5104073 3 18336547226355855218", "5283173 99 18335414626105189253", "542803 24 17632863027157976217", "633830 44 18200881673617824967", "7495541 125 15141254272783104157", "9709674 26 18271534113344567230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43966, 10, -2 }, { 1402, 10, -2 }, { 226, 10, -2 }, { 128, 10, -2 }, { 51, 10, -1 }, { 4, 10, -2 }, { 29, 10, -2 }, { 523, 10, -2 }, { 103, 10, -2 }, { -195, 10, -2 }, { 4, 10, -2 }, { 179, 10, -2 }, { 32, 10, -2 }, { 163, 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 { 930071, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 243, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 111, 153, 35, 59, 45, 117, 134, 101, 112, 161, 149, 116, 144, 114, 170, 65, 121, 69, 140, 166, 135, 124, 31, 99, 172, 7, 165, 104, 143, 89, 133, 74, 148, 97, 96, 123, 126, 145, 132, 50, 40, 137, 125, 10, 156, 150, 106, 70, 80, 118, 147, 159, 24, 54, 119, 171, 129, 107, 33, 66, 75, 23, 164, 169, 86, 138, 167, 84, 100, 162, 168, 92, 34, 43, 81, 163, 44, 58, 25, 108, 109, 57, 157, 62, 120, 105, 30, 14, 155, 47, 39, 173, 51, 67, 158, 160, 15, 103, 79, 27, 29, 98, 83, 136, 63, 90, 61, 95, 128, 4, 110, 68, 32, 60, 113, 152, 78, 64, 115, 142, 77, 56, 18, 72, 6, 52, 130, 71, 76, 55, 16, 26, 154, 82, 151, 8, 139, 88, 141, 127, 49, 93, 20, 19, 91, 3, 41, 146, 46, 48, 9, 53, 122, 17, 22, 12, 38, 36, 42, 28, 13, 21, 87, 85, 73, 131, 102, 37, 94, 2, 11, 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 { "29", "1 -0.56", "10 -0.62", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.04", "18 0.23", "19 0.41", "2 -0.68", "20 0.37", "22 0.28", "23 0.47", "3 -0.68", "31 0.4", "32 0.4", "33 0.15", "35 0.4", "36 0.4", "4 -0.68", "41 0.15", "45 0.4", "5 -0.68", "6 0.05", "7 -0.57", "8 -0.87", "9 -0.57" } }, { 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 { 7, 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 { "18", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 24 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 8 cation", "1 8 donor", "3 6 7 17 cation", "3 6 9 16 cation", "3 9 10 23 cation", "5 1 11 12 13 14 rings", "5 6 7 16 17 18 rings", "6 9 10 16 18 19 23 rings" } } }, count { heavy-atom 24, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }