PC-Compounds ::= { { id { id cid 34272304 }, 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 }, element { s, 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 19, 20, 14, 26, 27, 7, 10, 14, 17, 20, 20, 21, 41, 8, 11, 28, 9, 29, 30, 10, 12, 13, 31, 32, 33, 15, 34, 16, 35, 18, 16, 17, 36, 19, 37, 38, 39, 40, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 28, 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 }, conformers { { x { { 15885, 10, -4 }, { -44302, 10, -4 }, { 65415, 10, -4 }, { -48798, 10, -4 }, { 12018, 10, -4 }, { 34676, 10, -4 }, { -57874, 10, -4 }, { -48678, 10, -4 }, { -35579, 10, -4 }, { -35859, 10, -4 }, { -66491, 10, -4 }, { -2401, 10, -3 }, { -24435, 10, -4 }, { -52107, 10, -4 }, { -12528, 10, -4 }, { -1274, 10, -3 }, { -374, 10, -4 }, { -66503, 10, -4 }, { -302, 10, -4 }, { 21324, 10, -4 }, { 4261, 10, -3 }, { 56535, 10, -4 }, { 36354, 10, -4 }, { 64202, 10, -4 }, { 4402, 10, -3 }, { 57944, 10, -4 }, { 79598, 10, -4 }, { -64415, 10, -4 }, { -47764, 10, -4 }, { -52039, 10, -4 }, { -7311, 10, -3 }, { -60312, 10, -4 }, { -72778, 10, -4 }, { -24154, 10, -4 }, { -24249, 10, -4 }, { -383, 10, -3 }, { -69873, 10, -4 }, { -67399, 10, -4 }, { -729, 10, -2 }, { -8534, 10, -4 }, { 40704, 10, -4 }, { 6153, 10, -3 }, { 2559, 10, -3 }, { 74964, 10, -4 }, { 39096, 10, -4 }, { 83948, 10, -4 }, { 83033, 10, -4 }, { 83167, 10, -4 } }, y { { 37556, 10, -4 }, { -3214, 10, -3 }, { -27829, 10, -4 }, { -10137, 10, -4 }, { 12052, 10, -4 }, { 18789, 10, -4 }, { 785, 10, -4 }, { 11962, 10, -4 }, { 8366, 10, -4 }, { -4588, 10, -4 }, { 6062, 10, -4 }, { 16, 10, -1 }, { -1019, 10, -3 }, { -23401, 10, -4 }, { 10485, 10, -4 }, { -2522, 10, -4 }, { 18133, 10, -4 }, { -27168, 10, -4 }, { 31893, 10, -4 }, { 21321, 10, -4 }, { 6763, 10, -4 }, { 7582, 10, -4 }, { -5679, 10, -4 }, { -4039, 10, -4 }, { -173, 10, -2 }, { -16481, 10, -4 }, { -26276, 10, -4 }, { -2879, 10, -4 }, { 11272, 10, -4 }, { 22003, 10, -4 }, { -1653, 10, -4 }, { 9659, 10, -4 }, { 14361, 10, -4 }, { 2589, 10, -3 }, { -20165, 10, -4 }, { -69, 10, -2 }, { -23655, 10, -4 }, { -38081, 10, -4 }, { -23236, 10, -4 }, { 38872, 10, -4 }, { 26987, 10, -4 }, { 17218, 10, -4 }, { -6874, 10, -4 }, { -2684, 10, -4 }, { -26968, 10, -4 }, { -363, 10, -2 }, { -20678, 10, -4 }, { -21896, 10, -4 } }, z { { -2615, 10, -4 }, { -5164, 10, -4 }, { 2173, 10, -4 }, { 11, 10, -2 }, { -932, 10, -4 }, { -12, 10, -2 }, { 5725, 10, -4 }, { 11079, 10, -4 }, { 4821, 10, -4 }, { -417, 10, -4 }, { -5806, 10, -4 }, { 4634, 10, -4 }, { -594, 10, -3 }, { -1344, 10, -4 }, { -1037, 10, -4 }, { -6265, 10, -4 }, { -1443, 10, -4 }, { 1217, 10, -4 }, { -2367, 10, -4 }, { -1478, 10, -4 }, { -327, 10, -4 }, { -276, 10, -4 }, { 462, 10, -4 }, { 567, 10, -4 }, { 1304, 10, -4 }, { 1356, 10, -4 }, { 2174, 10, -4 }, { 13699, 10, -4 }, { 21977, 10, -4 }, { 833, 10, -3 }, { -9802, 10, -4 }, { -14109, 10, -4 }, { -2408, 10, -4 }, { 9109, 10, -4 }, { -10155, 10, -4 }, { -10721, 10, -4 }, { 10987, 10, -4 }, { 1173, 10, -4 }, { -67, 10, -2 }, { -3026, 10, -4 }, { -1702, 10, -4 }, { -887, 10, -4 }, { 458, 10, -4 }, { 558, 10, -4 }, { 1916, 10, -4 }, { 2879, 10, -4 }, { 10939, 10, -4 }, { -7209, 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 "020AF43000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 951811, 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 { 40682, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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18200583805183950143", "5104073 3 17988652955666753689", "54039377 194 18337958866891278894", "559249 180 18412262857409737159", "5718773 13 18409445882390895202", "5874358 3 16987136431736067271", "6138700 20 18335984181649317571", "636775 72 8717955658136808046", "7970288 3 18409727340293478562", "9555976 147 17703804617236642497", "999808 66 17968390026045839883" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53282, 10, -2 }, { 2048, 10, -2 }, { 395, 10, -2 }, { 74, 10, -2 }, { 1188, 10, -2 }, { 28, 10, -2 }, { 4, 10, -2 }, { -1954, 10, -2 }, { 167, 10, -2 }, { 14, 10, -1 }, { -25, 10, -2 }, { -5, 10, -1 }, { 6, 10, -2 }, { -105, 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 { 1151141, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 297, 10, 0 } } } } }, 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, 33, 14, 49, 22, 34, 3, 28, 11, 42, 10, 4, 29, 23, 7, 35, 32, 36, 30, 21, 6, 45, 25, 13, 39, 5, 8, 20, 43, 18, 12, 27, 26, 24, 17, 9, 48, 16, 31, 15, 40, 19, 38, 46, 2, 50, 37, 44, 47, 41 } } } } }, 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 -0.08", "10 0.12", "12 -0.15", "13 -0.15", "14 0.57", "15 0.05", "16 -0.15", "17 0.17", "18 0.06", "19 -0.11", "2 -0.57", "20 0.46", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "4 -0.48", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.58", "7 0.3", "8 0.14", "9 -0.14" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 5 6 20 cation", "5 1 5 17 19 20 rings", "5 4 7 8 9 10 rings", "6 21 22 23 24 25 26 rings", "6 9 10 12 13 15 16 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }