PC-Compound ::= { id { id cid 21700 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { cl, o, o, o, o, o, o, o, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 32, 32, 32, 33, 33, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 12, 13, 30, 17, 59, 23, 28, 34, 30, 31, 34, 10, 13, 15, 20, 11, 14, 37, 12, 19, 38, 17, 18, 16, 23, 16, 39, 40, 17, 41, 42, 24, 43, 44, 22, 25, 26, 21, 45, 46, 47, 48, 49, 22, 50, 51, 27, 28, 52, 53, 54, 55, 56, 57, 29, 58, 31, 60, 61, 62, 31, 63, 32, 33, 64, 65, 66, 67, 68, 35, 36, 69, 70, 71, 72, 73 }, order { single, single, single, single, single, double, single, single, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 19, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 9, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 24, bottom 14, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 15, bottom 12, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 12, top 22, bottom 25, below 26, parity clockwise, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 24727, 10, -4 }, { -19418, 10, -4 }, { 13884, 10, -4 }, { -37782, 10, -4 }, { -46756, 10, -4 }, { -37867, 10, -4 }, { 73084, 10, -4 }, { -43033, 10, -4 }, { -43, 10, -2 }, { 6484, 10, -4 }, { 20731, 10, -4 }, { 24535, 10, -4 }, { -1712, 10, -3 }, { 9, 10, -2 }, { -1094, 10, -4 }, { -14177, 10, -4 }, { 13299, 10, -4 }, { 39302, 10, -4 }, { 31026, 10, -4 }, { -5085, 10, -4 }, { 45254, 10, -4 }, { 48823, 10, -4 }, { -30016, 10, -4 }, { -22583, 10, -4 }, { 40921, 10, -4 }, { 43565, 10, -4 }, { 59615, 10, -4 }, { -32858, 10, -4 }, { 5432, 10, -3 }, { -30217, 10, -4 }, { 63146, 10, -4 }, { -31226, 10, -4 }, { -43152, 10, -4 }, { -50629, 10, -4 }, { -65698, 10, -4 }, { -70602, 10, -4 }, { 6304, 10, -4 }, { 2094, 10, -3 }, { 5568, 10, -4 }, { 2544, 10, -4 }, { -2385, 10, -4 }, { -806, 10, -3 }, { -15258, 10, -4 }, { 14997, 10, -4 }, { 28594, 10, -4 }, { 30578, 10, -4 }, { -9181, 10, -4 }, { -11461, 10, -4 }, { 4628, 10, -4 }, { 52176, 10, -4 }, { 46292, 10, -4 }, { -32799, 10, -4 }, { -22652, 10, -4 }, { -18294, 10, -4 }, { 5153, 10, -3 }, { 36737, 10, -4 }, { 36255, 10, -4 }, { 37487, 10, -4 }, { 7242, 10, -4 }, { 66111, 10, -4 }, { -28333, 10, -4 }, { -28835, 10, -4 }, { 56841, 10, -4 }, { -32168, 10, -4 }, { -2202, 10, -3 }, { -52523, 10, -4 }, { -43625, 10, -4 }, { -42473, 10, -4 }, { -69066, 10, -4 }, { -69829, 10, -4 }, { -81531, 10, -4 }, { -66643, 10, -4 }, { -67427, 10, -4 } }, y { { -273, 10, -4 }, { 10034, 10, -4 }, { -20654, 10, -4 }, { 12519, 10, -4 }, { -11066, 10, -4 }, { 2377, 10, -3 }, { -1026, 10, -3 }, { -33324, 10, -4 }, { 3474, 10, -4 }, { 14, 10, -1 }, { 9508, 10, -4 }, { -3841, 10, -4 }, { 11246, 10, -4 }, { 26768, 10, -4 }, { -9377, 10, -4 }, { 262, 10, -2 }, { -14661, 10, -4 }, { -846, 10, -3 }, { 2073, 10, -3 }, { 262, 10, -4 }, { 16292, 10, -4 }, { 337, 10, -3 }, { 5639, 10, -4 }, { 32499, 10, -4 }, { -12582, 10, -4 }, { -20738, 10, -4 }, { 2702, 10, -4 }, { -8844, 10, -4 }, { -21415, 10, -4 }, { 1688, 10, -3 }, { -9714, 10, -4 }, { 1458, 10, -3 }, { 21739, 10, -4 }, { -23899, 10, -4 }, { -24585, 10, -4 }, { -38518, 10, -4 }, { 15772, 10, -4 }, { 7542, 10, -4 }, { 3574, 10, -3 }, { 26973, 10, -4 }, { -7603, 10, -4 }, { -17363, 10, -4 }, { 32522, 10, -4 }, { -22833, 10, -4 }, { 29384, 10, -4 }, { 24275, 10, -4 }, { 8538, 10, -4 }, { -8416, 10, -4 }, { -2009, 10, -4 }, { 24341, 10, -4 }, { 15008, 10, -4 }, { 34687, 10, -4 }, { 26632, 10, -4 }, { 42248, 10, -4 }, { -13194, 10, -4 }, { -22485, 10, -4 }, { -5523, 10, -4 }, { -29708, 10, -4 }, { -27748, 10, -4 }, { 11254, 10, -4 }, { -11502, 10, -4 }, { -15148, 10, -4 }, { -30515, 10, -4 }, { 3816, 10, -4 }, { 18206, 10, -4 }, { 18283, 10, -4 }, { 19872, 10, -4 }, { 32554, 10, -4 }, { -17508, 10, -4 }, { -21625, 10, -4 }, { -3869, 10, -3 }, { -4174, 10, -3 }, { -45826, 10, -4 } }, z { { -17756, 10, -4 }, { -10542, 10, -4 }, { 1518, 10, -3 }, { 15331, 10, -4 }, { 423, 10, -3 }, { -8722, 10, -4 }, { -2021, 10, -3 }, { -581, 10, -4 }, { 7893, 10, -4 }, { 4413, 10, -4 }, { 8084, 10, -4 }, { 511, 10, -4 }, { 3553, 10, -4 }, { 1063, 10, -3 }, { -77, 10, -4 }, { 7028, 10, -4 }, { 229, 10, -3 }, { 4491, 10, -4 }, { 5723, 10, -4 }, { 2309, 10, -3 }, { 9041, 10, -4 }, { 2112, 10, -4 }, { 8723, 10, -4 }, { 18097, 10, -4 }, { 1935, 10, -3 }, { -3468, 10, -4 }, { -5844, 10, -4 }, { 5354, 10, -4 }, { -11378, 10, -4 }, { -1533, 10, -3 }, { -13042, 10, -4 }, { -30227, 10, -4 }, { -36321, 10, -4 }, { 1186, 10, -4 }, { 36, 10, -3 }, { -3173, 10, -4 }, { -6441, 10, -4 }, { 18847, 10, -4 }, { 6425, 10, -4 }, { 21463, 10, -4 }, { -10813, 10, -4 }, { 2639, 10, -4 }, { -1883, 10, -4 }, { -4831, 10, -4 }, { 12006, 10, -4 }, { -4646, 10, -4 }, { 28939, 10, -4 }, { 25018, 10, -4 }, { 27517, 10, -4 }, { 6278, 10, -4 }, { 19881, 10, -4 }, { 14862, 10, -4 }, { 27326, 10, -4 }, { 20753, 10, -4 }, { 22138, 10, -4 }, { 21447, 10, -4 }, { 26275, 10, -4 }, { -2497, 10, -4 }, { 15477, 10, -4 }, { -7383, 10, -4 }, { -4229, 10, -4 }, { 13326, 10, -4 }, { -16698, 10, -4 }, { -32007, 10, -4 }, { -34921, 10, -4 }, { -31829, 10, -4 }, { -47093, 10, -4 }, { -34743, 10, -4 }, { -7287, 10, -4 }, { 1006, 10, -3 }, { -3711, 10, -4 }, { -12861, 10, -4 }, { 4338, 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 "000054C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1248569, 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 { 60999, 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 { "10032420 55 18113887287041580707", "11227688 84 18201993292458131455", "11497681 19 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datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3886, 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 { 1, 6, 3, 10, 2, 5, 9, 11, 4, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.29", "12 0.29", "13 0.34", "17 0.28", "18 0.28", "2 -0.43", "21 0.14", "22 -0.28", "23 0.45", "26 -0.29", "27 -0.14", "28 0.34", "29 -0.14", "3 -0.68", "30 0.66", "31 0.54", "32 0.06", "34 0.66", "35 0.06", "4 -0.57", "5 -0.43", "58 0.15", "59 0.4", "6 -0.57", "60 0.15", "63 0.15", "7 -0.57", "8 -0.57" } }, { 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 { 94, 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 { "12", "1 3 acceptor", "1 3 donor", "1 33 hydrophobe", "1 36 hydrophobe", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 9 10 13 14 16 rings", "6 11 12 18 19 21 22 rings", "6 18 22 26 27 29 31 rings", "6 9 10 11 12 15 17 rings" } } }, count { heavy-atom 36, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }