PC-Compound ::= { id { id cid 46499178 }, 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 }, element { o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 15, 26, 30, 21, 8, 11, 12, 14, 15, 43, 16, 21, 44, 9, 31, 32, 10, 33, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 41, 42, 16, 20, 21, 22, 23, 19, 22, 25, 24, 27, 26, 45, 46, 24, 47, 48, 49, 50, 51, 28, 52, 53, 54, 29, 55, 30, 56, 57 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 7, lbottom 15, right 20, rtop 26, rbottom 45, parity same, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -62342, 10, -4 }, { -936, 10, -4 }, { 41627, 10, -4 }, { -5924, 10, -4 }, { -43405, 10, -4 }, { -7711, 10, -4 }, { 15529, 10, -4 }, { -40772, 10, -4 }, { -5304, 10, -3 }, { -64166, 10, -4 }, { -32997, 10, -4 }, { -56917, 10, -4 }, { -31428, 10, -4 }, { -20722, 10, -4 }, { 1267, 10, -4 }, { 14319, 10, -4 }, { 8544, 10, -4 }, { 2139, 10, -3 }, { 14649, 10, -4 }, { 24179, 10, -4 }, { 5275, 10, -4 }, { 18339, 10, -4 }, { 1803, 10, -4 }, { 4857, 10, -4 }, { 31908, 10, -4 }, { 37687, 10, -4 }, { 17739, 10, -4 }, { 47911, 10, -4 }, { 58833, 10, -4 }, { 54505, 10, -4 }, { -39861, 10, -4 }, { -3159, 10, -3 }, { -55172, 10, -4 }, { -5162, 10, -3 }, { -68758, 10, -4 }, { -71802, 10, -4 }, { -23683, 10, -4 }, { -35708, 10, -4 }, { -41012, 10, -4 }, { -29066, 10, -4 }, { -20274, 10, -4 }, { -23223, 10, -4 }, { -5066, 10, -4 }, { 24621, 10, -4 }, { 22303, 10, -4 }, { 23479, 10, -4 }, { -5834, 10, -4 }, { -487, 10, -4 }, { 40068, 10, -4 }, { 27659, 10, -4 }, { 3632, 10, -3 }, { 11523, 10, -4 }, { 15836, 10, -4 }, { 28181, 10, -4 }, { 47614, 10, -4 }, { 68632, 10, -4 }, { 59122, 10, -4 } }, y { { -14377, 10, -4 }, { -26693, 10, -4 }, { -11202, 10, -4 }, { 291, 10, -4 }, { -2968, 10, -4 }, { -27444, 10, -4 }, { -5402, 10, -4 }, { 9436, 10, -4 }, { 17775, 10, -4 }, { 7477, 10, -4 }, { -12769, 10, -4 }, { -4747, 10, -4 }, { -22409, 10, -4 }, { -3308, 10, -3 }, { -24662, 10, -4 }, { -18973, 10, -4 }, { 17842, 10, -4 }, { 35317, 10, -4 }, { 44891, 10, -4 }, { -27657, 10, -4 }, { 3436, 10, -4 }, { 21793, 10, -4 }, { 27414, 10, -4 }, { 40939, 10, -4 }, { 39308, 10, -4 }, { -24113, 10, -4 }, { 59429, 10, -4 }, { -32717, 10, -4 }, { -24569, 10, -4 }, { -11566, 10, -4 }, { 7336, 10, -4 }, { 14088, 10, -4 }, { 2524, 10, -3 }, { 23059, 10, -4 }, { 506, 10, -3 }, { 10773, 10, -4 }, { -7449, 10, -4 }, { -18525, 10, -4 }, { -27387, 10, -4 }, { -16685, 10, -4 }, { -39679, 10, -4 }, { -39217, 10, -4 }, { -25427, 10, -4 }, { -188, 10, -3 }, { -38319, 10, -4 }, { 14586, 10, -4 }, { 24534, 10, -4 }, { 48266, 10, -4 }, { 44606, 10, -4 }, { 45715, 10, -4 }, { 30618, 10, -4 }, { 65586, 10, -4 }, { 62759, 10, -4 }, { 61435, 10, -4 }, { -4352, 10, -3 }, { -27769, 10, -4 }, { -1956, 10, -4 } }, z { { -13748, 10, -4 }, { 2149, 10, -3 }, { -4153, 10, -4 }, { 10679, 10, -4 }, { -5658, 10, -4 }, { -654, 10, -4 }, { 3736, 10, -4 }, { 1246, 10, -4 }, { -1861, 10, -4 }, { -3416, 10, -4 }, { -787, 10, -3 }, { -8539, 10, -4 }, { 3871, 10, -4 }, { 1699, 10, -4 }, { 9569, 10, -4 }, { 4873, 10, -4 }, { 5098, 10, -4 }, { -5546, 10, -4 }, { 2035, 10, -4 }, { 2007, 10, -4 }, { 6726, 10, -4 }, { -4014, 10, -4 }, { 12679, 10, -4 }, { 11148, 10, -4 }, { -15374, 10, -4 }, { -2583, 10, -4 }, { 561, 10, -4 }, { -5854, 10, -4 }, { -9676, 10, -4 }, { -8471, 10, -4 }, { 11951, 10, -4 }, { -2452, 10, -4 }, { 584, 10, -3 }, { -11372, 10, -4 }, { 6221, 10, -4 }, { -10502, 10, -4 }, { -10062, 10, -4 }, { -16799, 10, -4 }, { 5808, 10, -4 }, { 12931, 10, -4 }, { 10431, 10, -4 }, { -702, 10, -3 }, { -10255, 10, -4 }, { 937, 10, -4 }, { 3158, 10, -4 }, { -1031, 10, -3 }, { 19855, 10, -4 }, { 17138, 10, -4 }, { -10352, 10, -4 }, { -23169, 10, -4 }, { -20379, 10, -4 }, { 7156, 10, -4 }, { -9694, 10, -4 }, { 3166, 10, -4 }, { -5551, 10, -4 }, { -12908, 10, -4 }, { -10206, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5856A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 636615, 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 { "10190206 1 17978521836617260870", "10930396 42 18195779957372920042", "10940486 97 17916851504530072839", "11273773 38 18193557762425887653", "11720765 8 18341890809769836964", "12166972 35 18131064935880475755", "12293681 160 18114467760403969802", "12788726 201 18049439249507177378", "13590594 115 18339367336136716577", "14028597 1 17679293084344678170", "14068700 675 18129659690683451488", "14114211 68 18047763873502633117", "14294032 229 17765158263809530058", "14849402 71 18410862053720586761", "15198563 99 18124602976978688052", "15210252 30 18334856091625729954", "15297060 5 17762909062309614721", "15439362 3 18337390547237363221", "15775530 1 17972042706251743474", "16087824 20 18195249906241081505", "16988056 13 18339632421344132604", "16992727 255 18044097851894061965", "18681886 176 18343010069947364451", "20642791 239 18334585637392864858", "21285901 2 17558832780221623374", "23559900 14 18342726443360310883", "24771293 8 18343576327146520768", "24771750 20 18120666978617020710", "3298306 158 17908431603793258468", "340366 18 17988636424090068823", "4046055 25 18198061378605088054", "6608658 132 18048617936291541046", "9982175 49 18124339141164182193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57897, 10, -2 }, { 1248, 10, -2 }, { 744, 10, -2 }, { 121, 10, -2 }, { 1286, 10, -2 }, { 1035, 10, -2 }, { -16, 10, -2 }, { -796, 10, -2 }, { 67, 10, -1 }, { -815, 10, -2 }, { -36, 10, -2 }, { -4, 10, -2 }, { 3, 10, -2 }, { -14, 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 { 1226227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3237, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 88, 107, 46, 86, 135, 29, 25, 23, 48, 24, 104, 103, 123, 62, 133, 37, 127, 57, 65, 124, 81, 18, 77, 99, 19, 122, 125, 68, 114, 54, 73, 74, 108, 102, 101, 96, 71, 94, 28, 132, 52, 66, 126, 64, 112, 111, 7, 72, 97, 93, 32, 116, 56, 85, 67, 75, 120, 131, 47, 55, 40, 79, 136, 38, 95, 33, 34, 76, 49, 82, 30, 70, 89, 134, 129, 31, 78, 45, 61, 115, 41, 98, 50, 106, 80, 21, 92, 36, 130, 84, 51, 27, 90, 117, 119, 128, 63, 118, 39, 105, 26, 42, 53, 83, 3, 60, 100, 87, 17, 113, 109, 2, 4, 5, 121, 110, 91, 35, 59, 43, 8, 58, 22, 9, 69, 12, 16, 44, 20, 10, 13, 15, 14, 6, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.57", "10 0.06", "11 0.3", "12 0.57", "14 0.3", "15 0.62", "16 0.12", "17 0.09", "18 -0.14", "19 -0.14", "2 -0.57", "20 -0.11", "21 0.54", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 0.09", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.01", "4 -0.57", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.66", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "7 -0.54", "8 0.3" } }, { 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 { 108, 10, -1 } }, { 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 6 donor", "1 7 donor", "5 3 26 28 29 30 rings", "5 5 8 9 10 12 rings", "6 17 18 19 22 23 24 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 20 } }