PC-Compound ::= { id { id cid 56988005 }, 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 }, element { s, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 2, 3, 4, 16, 22, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 17, 18, 41, 42, 19, 20, 43, 44, 45, 46, 21, 47, 21, 48, 49, 50, 51, 52 }, order { single, double, 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, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -27124, 10, -4 }, { -21028, 10, -4 }, { -16325, 10, -4 }, { -3465, 10, -3 }, { 24685, 10, -4 }, { 10178, 10, -4 }, { 34719, 10, -4 }, { 631, 10, -4 }, { 49474, 10, -4 }, { -14053, 10, -4 }, { 59062, 10, -4 }, { -20119, 10, -4 }, { 73621, 10, -4 }, { -34712, 10, -4 }, { 83642, 10, -4 }, { -38779, 10, -4 }, { -44218, 10, -4 }, { 98133, 10, -4 }, { -52353, 10, -4 }, { -57794, 10, -4 }, { -61862, 10, -4 }, { -11128, 10, -4 }, { 27359, 10, -4 }, { 25612, 10, -4 }, { 7636, 10, -4 }, { 9189, 10, -4 }, { 32179, 10, -4 }, { 33444, 10, -4 }, { 1605, 10, -4 }, { 3515, 10, -4 }, { 51959, 10, -4 }, { 50915, 10, -4 }, { -1512, 10, -3 }, { -19872, 10, -4 }, { 57668, 10, -4 }, { 56718, 10, -4 }, { -19332, 10, -4 }, { -14092, 10, -4 }, { 74904, 10, -4 }, { 75916, 10, -4 }, { 82323, 10, -4 }, { 81515, 10, -4 }, { -41197, 10, -4 }, { 100727, 10, -4 }, { 104836, 10, -4 }, { 99923, 10, -4 }, { -5589, 10, -3 }, { -65197, 10, -4 }, { -72434, 10, -4 }, { -8435, 10, -4 }, { -15033, 10, -4 }, { -2211, 10, -4 } }, y { { -16968, 10, -4 }, { -21615, 10, -4 }, { -10702, 10, -4 }, { -28057, 10, -4 }, { 16213, 10, -4 }, { 11623, 10, -4 }, { 4655, 10, -4 }, { 23579, 10, -4 }, { 8639, 10, -4 }, { 19589, 10, -4 }, { -3295, 10, -4 }, { 1126, 10, -3 }, { 1331, 10, -4 }, { 7978, 10, -4 }, { -10228, 10, -4 }, { -4507, 10, -4 }, { 17724, 10, -4 }, { -5676, 10, -4 }, { -7249, 10, -4 }, { 14982, 10, -4 }, { 2497, 10, -4 }, { -31773, 10, -4 }, { 22784, 10, -4 }, { 22201, 10, -4 }, { 5003, 10, -4 }, { 5777, 10, -4 }, { -1758, 10, -4 }, { -1527, 10, -4 }, { 29404, 10, -4 }, { 30215, 10, -4 }, { 15295, 10, -4 }, { 14445, 10, -4 }, { 14344, 10, -4 }, { 28839, 10, -4 }, { -9109, 10, -4 }, { -9917, 10, -4 }, { 17187, 10, -4 }, { 2472, 10, -4 }, { 737, 10, -3 }, { 7871, 10, -4 }, { -1638, 10, -3 }, { -16678, 10, -4 }, { 27499, 10, -4 }, { 485, 10, -4 }, { -14326, 10, -4 }, { 207, 10, -4 }, { -16861, 10, -4 }, { 22569, 10, -4 }, { 364, 10, -4 }, { -33548, 10, -4 }, { -41045, 10, -4 }, { -28584, 10, -4 } }, z { { 4776, 10, -4 }, { -9707, 10, -4 }, { 12253, 10, -4 }, { 10421, 10, -4 }, { 1654, 10, -4 }, { 3294, 10, -4 }, { 1031, 10, -4 }, { 3724, 10, -4 }, { -48, 10, -4 }, { 5615, 10, -4 }, { 6, 10, -4 }, { -5751, 10, -4 }, { -983, 10, -4 }, { -3816, 10, -4 }, { -1249, 10, -4 }, { 886, 10, -4 }, { -6851, 10, -4 }, { -1976, 10, -4 }, { 2552, 10, -4 }, { -5185, 10, -4 }, { -483, 10, -4 }, { -10161, 10, -4 }, { 10021, 10, -4 }, { -7491, 10, -4 }, { -505, 10, -3 }, { 12516, 10, -4 }, { -7505, 10, -4 }, { 1001, 10, -3 }, { -5519, 10, -4 }, { 11969, 10, -4 }, { 8312, 10, -4 }, { -9243, 10, -4 }, { 15179, 10, -4 }, { 6701, 10, -4 }, { 9196, 10, -4 }, { -8413, 10, -4 }, { -14987, 10, -4 }, { -8044, 10, -4 }, { -10053, 10, -4 }, { 7523, 10, -4 }, { 7731, 10, -4 }, { -9858, 10, -4 }, { -1052, 10, -3 }, { 6691, 10, -4 }, { -2144, 10, -4 }, { -11031, 10, -4 }, { 6156, 10, -4 }, { -7549, 10, -4 }, { 806, 10, -4 }, { -20602, 10, -4 }, { -5876, 10, -4 }, { -4693, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0365916500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 215571, 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 { 20314, 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 { "10391435 84 18341606045707293448", "107951 10 17967813847471794827", "11315181 36 17988926673637219240", "11524674 6 17846776312713319630", "12643181 29 18410853266001403154", "12788726 201 18059008368070927505", "13402501 40 18343303647587436343", "13885169 127 18411136897110231872", "14251752 14 18186801379220530104", "14420673 8 18408887364621859059", "14617045 38 18409166597588886850", "15183329 4 17894909620879611888", "20721686 146 15214123174239410735", "20721686 56 18343025454372668878", "21133665 82 18339361868880777326", "21150785 3 17313106333382853492", "21267235 1 18333453170581090801", "21360443 120 17458063729858754330", "21365058 27 15140681371269360696", "23035841 295 18407759227306522272", "23198884 109 16153427246526271872", "23559900 14 18339917237879844032", "249057 3 18261109677866474292", "3004659 81 18186236238992413720", "335352 9 18408599258574768405", "3383291 50 18272933838490530399", "44062 13 18338797939352870659", "445580 160 18411983564128680934", "5265222 85 18336270153646814844", "559249 180 18408039610854923084", "59521270 166 18261672554520699588", "59682541 35 9943518644251614461", "59755656 215 18411420579683892838", "59755656 520 17095240336983483986", "6138700 20 18411698790432431549", "999808 66 17822021929817080177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43899, 10, -2 }, { 2284, 10, -2 }, { 282, 10, -2 }, { 88, 10, -2 }, { 6465, 10, -2 }, { 166, 10, -2 }, { -2, 10, -2 }, { 356, 10, -2 }, { 212, 10, -2 }, { -315, 10, -2 }, { 14, 10, -2 }, { -6, 10, -1 }, { 27, 10, -2 }, { 94, 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 { 845221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2671, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 17, 88, 109, 25, 145, 55, 164, 94, 166, 11, 69, 163, 125, 159, 96, 45, 132, 156, 126, 89, 28, 40, 119, 127, 87, 49, 154, 16, 102, 58, 149, 143, 74, 121, 158, 7, 161, 26, 157, 73, 30, 167, 78, 77, 64, 84, 80, 114, 21, 33, 14, 83, 44, 43, 13, 105, 24, 153, 60, 35, 57, 122, 137, 123, 8, 53, 104, 106, 19, 31, 117, 27, 140, 142, 12, 169, 62, 66, 54, 141, 63, 51, 50, 46, 29, 52, 65, 79, 3, 72, 168, 5, 148, 152, 155, 39, 101, 91, 110, 22, 100, 41, 4, 144, 42, 10, 18, 150, 48, 86, 138, 113, 32, 92, 165, 15, 38, 56, 9, 147, 85, 116, 71, 59, 118, 82, 68, 120, 146, 103, 115, 67, 133, 34, 160, 75, 139, 6, 70, 134, 99, 136, 37, 97, 131, 36, 112, 151, 2, 90, 108, 111, 93, 23, 95, 20, 98, 130, 128, 61, 107, 124, 81, 135, 162, 47, 129 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "16", "1 1.49", "12 0.14", "14 -0.14", "16 -0.01", "17 -0.15", "19 -0.15", "2 -0.46", "20 -0.15", "21 -0.15", "22 0.28", "3 -0.65", "4 -0.65", "43 0.15", "47 0.15", "48 0.15", "49 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 12, 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 { "4", "1 18 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 14 16 17 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }