PC-Compounds ::= { { id { id cid 21215106 }, 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 { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 11, 12, 13, 15, 20, 21, 9, 10, 13, 17, 20, 21, 16, 21, 41, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 14, 18, 36, 18, 19, 19, 20, 22, 37, 38, 39, 40, 23, 24, 25, 26, 42, 27, 43, 27, 44, 45 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 8, lbottom 20, right 19, rtop 40, rbottom 15, parity opposite, 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 }, conformers { { x { { -14505, 10, -4 }, { 50087, 10, -4 }, { 20524, 10, -4 }, { -1834, 10, -4 }, { -41668, 10, -4 }, { 38242, 10, -4 }, { -23932, 10, -4 }, { -19105, 10, -4 }, { 51442, 10, -4 }, { 29876, 10, -4 }, { 58349, 10, -4 }, { 37805, 10, -4 }, { 3277, 10, -3 }, { 37411, 10, -4 }, { 17311, 10, -4 }, { -7164, 10, -4 }, { -31424, 10, -4 }, { 27371, 10, -4 }, { 5115, 10, -4 }, { -10096, 10, -4 }, { -29759, 10, -4 }, { -34714, 10, -4 }, { -25931, 10, -4 }, { -46585, 10, -4 }, { -29021, 10, -4 }, { -49673, 10, -4 }, { -40893, 10, -4 }, { 50107, 10, -4 }, { 57879, 10, -4 }, { 20738, 10, -4 }, { 26929, 10, -4 }, { 67762, 10, -4 }, { 6068, 10, -3 }, { 39936, 10, -4 }, { 32045, 10, -4 }, { 46795, 10, -4 }, { -40667, 10, -4 }, { -25604, 10, -4 }, { 27532, 10, -4 }, { 5828, 10, -4 }, { -2004, 10, -3 }, { -53532, 10, -4 }, { -22181, 10, -4 }, { -58918, 10, -4 }, { -43298, 10, -4 } }, y { { -19867, 10, -4 }, { -29997, 10, -4 }, { 9791, 10, -4 }, { 6018, 10, -4 }, { 24113, 10, -4 }, { -4623, 10, -4 }, { 12294, 10, -4 }, { 29024, 10, -4 }, { -7257, 10, -4 }, { -16539, 10, -4 }, { -1835, 10, -3 }, { -27271, 10, -4 }, { 8004, 10, -4 }, { 19806, 10, -4 }, { 22877, 10, -4 }, { 24009, 10, -4 }, { 2831, 10, -4 }, { 29464, 10, -4 }, { 28317, 10, -4 }, { 12843, 10, -4 }, { 21986, 10, -4 }, { -9657, 10, -4 }, { -20493, 10, -4 }, { -1041, 10, -3 }, { -32081, 10, -4 }, { -21999, 10, -4 }, { -32834, 10, -4 }, { -10286, 10, -4 }, { 1603, 10, -4 }, { -14395, 10, -4 }, { -20211, 10, -4 }, { -21078, 10, -4 }, { -15185, 10, -4 }, { -24255, 10, -4 }, { -36571, 10, -4 }, { 21425, 10, -4 }, { 7651, 10, -4 }, { 336, 10, -4 }, { 39914, 10, -4 }, { 36938, 10, -4 }, { 36735, 10, -4 }, { -2058, 10, -4 }, { -40515, 10, -4 }, { -22588, 10, -4 }, { -41857, 10, -4 } }, z { { -12797, 10, -4 }, { 2468, 10, -4 }, { 5173, 10, -4 }, { -10661, 10, -4 }, { 4792, 10, -4 }, { 92, 10, -4 }, { -5298, 10, -4 }, { 8809, 10, -4 }, { -5772, 10, -4 }, { 183, 10, -3 }, { 2064, 10, -4 }, { 9223, 10, -4 }, { -435, 10, -4 }, { -5763, 10, -4 }, { 341, 10, -3 }, { 4505, 10, -4 }, { -13315, 10, -4 }, { -3267, 10, -4 }, { 8057, 10, -4 }, { -4873, 10, -4 }, { 2952, 10, -4 }, { -5656, 10, -4 }, { -5818, 10, -4 }, { 163, 10, -3 }, { 1307, 10, -4 }, { 8752, 10, -4 }, { 859, 10, -3 }, { -16227, 10, -4 }, { -5573, 10, -4 }, { 7482, 10, -4 }, { -8076, 10, -4 }, { -2809, 10, -4 }, { 12303, 10, -4 }, { 1955, 10, -3 }, { 9601, 10, -4 }, { -1087, 10, -3 }, { -1672, 10, -3 }, { -22266, 10, -4 }, { -604, 10, -3 }, { 14656, 10, -4 }, { 15313, 10, -4 }, { 1832, 10, -4 }, { 1179, 10, -4 }, { 14421, 10, -4 }, { 14136, 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 "0143B78200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 590621, 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 { 50752, 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 { "10616163 171 18413390955585558988", "10928967 22 18055358195334802543", "1100329 8 18267021661441095633", "11135609 12 18409160043632427888", "11315621 136 18333733550657404944", "12107183 9 18342189847378998409", "12422481 6 18128000579968023139", "12553582 1 18054219105783723517", "12633257 1 18270123396327097701", "12760667 363 18342454859519203127", "13140716 1 18342174427766130952", "13726171 33 17986141632438876508", "13911852 28 18195808698966944567", "14279260 333 18189611641222683746", "14480069 147 18114472201130706162", "14866123 147 18340772533935678161", "15064986 96 17843991306196734591", "15537594 2 18055360385794139830", "15728490 83 18263930934171775266", "17492 89 18409729594771143554", "17909252 39 18341054094769881202", "1813 80 17460589471186608061", "19319366 153 17907298011458109988", "20567600 70 18408595956018912626", "20775530 9 18334848442019950518", "21033648 29 14835586699161844747", "21315759 227 18261940947116287602", "221490 88 18409165549943790692", "23559900 14 18337661005448503077", "2838139 119 10447114700979120803", "345986 75 17774169027586459611", "3737641 26 18194128631581071411", "445580 102 18340769333520949966", "44880168 125 17203343216425184942", "463206 1 18264491694012816624", "5104073 3 18273495671910639464", "513202 73 18187939387025283121", "5309563 4 17907301301265953427", "5486654 36 18409732824422877064", "6422251 121 18260265295701711203", "6433294 58 18337672043804448250", "6437827 68 18410855426111288867", "79837 15 17912939279039365761", "88748 71 18409168813797195272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50995, 10, -2 }, { 1201, 10, -2 }, { 488, 10, -2 }, { 99, 10, -2 }, { 543, 10, -2 }, { 54, 10, -2 }, { 1, 10, -1 }, { 999, 10, -2 }, { -76, 10, -2 }, { -17, 10, -2 }, { -124, 10, -2 }, { -46, 10, -2 }, { 4, 10, -2 }, { -33, 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 { 1115084, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2784, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 103, 66, 18, 43, 113, 114, 133, 118, 85, 54, 55, 86, 49, 115, 98, 126, 77, 39, 136, 25, 84, 68, 100, 36, 83, 79, 11, 130, 47, 107, 128, 78, 17, 13, 51, 117, 29, 58, 95, 35, 93, 82, 14, 102, 40, 59, 121, 119, 131, 73, 33, 69, 132, 116, 71, 32, 74, 37, 81, 38, 108, 20, 91, 70, 75, 105, 44, 80, 45, 124, 97, 30, 72, 92, 67, 94, 24, 129, 21, 7, 60, 109, 5, 10, 61, 57, 120, 28, 53, 104, 112, 111, 22, 62, 135, 34, 19, 4, 99, 123, 65, 63, 41, 23, 26, 90, 48, 134, 3, 122, 101, 42, 88, 64, 127, 8, 16, 6, 96, 52, 110, 106, 76, 12, 87, 31, 46, 15, 125, 56, 9, 50, 27, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 0.37", "11 0.28", "12 0.28", "13 0.22", "14 -0.15", "15 0.09", "16 0.12", "17 0.44", "18 -0.15", "19 -0.11", "2 -0.56", "20 0.62", "21 0.69", "22 -0.14", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.28", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.82", "7 -0.42", "8 -0.54", "9 0.37" } }, { 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 { 56, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "5 3 13 14 15 18 rings", "5 7 8 16 20 21 rings", "6 2 6 9 10 11 12 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 2 } } }