PC-Compounds ::= { { id { id cid 21718950 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 21, 51, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 38, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 16, rbottom 42, parity same, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 18, rbottom 44, parity same, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 48, rbottom 21, 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, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 58539, 10, -4 }, { -40155, 10, -4 }, { -53542, 10, -4 }, { -52028, 10, -4 }, { -28368, 10, -4 }, { -41993, 10, -4 }, { -29418, 10, -4 }, { -3732, 10, -3 }, { -42411, 10, -4 }, { -16002, 10, -4 }, { -18627, 10, -4 }, { -3899, 10, -4 }, { 9033, 10, -4 }, { 8826, 10, -4 }, { 20226, 10, -4 }, { 21214, 10, -4 }, { 32991, 10, -4 }, { 46289, 10, -4 }, { 56296, 10, -4 }, { 48859, 10, -4 }, { 6149, 10, -3 }, { -61235, 10, -4 }, { -57312, 10, -4 }, { -48804, 10, -4 }, { -61707, 10, -4 }, { -39332, 10, -4 }, { -46801, 10, -4 }, { -2861, 10, -3 }, { -35298, 10, -4 }, { -45829, 10, -4 }, { -43102, 10, -4 }, { -3441, 10, -3 }, { -51732, 10, -4 }, { -16866, 10, -4 }, { -23147, 10, -4 }, { -11586, 10, -4 }, { -13215, 10, -4 }, { -3824, 10, -4 }, { 18955, 10, -4 }, { 3166, 10, -4 }, { 4429, 10, -4 }, { 2908, 10, -3 }, { 12419, 10, -4 }, { 329, 10, -2 }, { 6589, 10, -3 }, { 52284, 10, -4 }, { 58304, 10, -4 }, { 41662, 10, -4 }, { 69429, 10, -4 }, { 65242, 10, -4 }, { 66773, 10, -4 } }, y { { 20095, 10, -4 }, { 8174, 10, -4 }, { 748, 10, -4 }, { -1433, 10, -3 }, { 148, 10, -3 }, { -19211, 10, -4 }, { -10819, 10, -4 }, { 8188, 10, -4 }, { 22787, 10, -4 }, { 9116, 10, -4 }, { -17861, 10, -4 }, { 3565, 10, -4 }, { 10491, 10, -4 }, { 25388, 10, -4 }, { 3179, 10, -4 }, { -11113, 10, -4 }, { -1735, 10, -3 }, { -11172, 10, -4 }, { -16076, 10, -4 }, { -1522, 10, -4 }, { 6244, 10, -4 }, { 4077, 10, -4 }, { 3253, 10, -4 }, { -1726, 10, -3 }, { -19185, 10, -4 }, { -29565, 10, -4 }, { -19422, 10, -4 }, { 14381, 10, -4 }, { -1892, 10, -4 }, { 12222, 10, -4 }, { 23471, 10, -4 }, { 29482, 10, -4 }, { 26796, 10, -4 }, { 19682, 10, -4 }, { -23553, 10, -4 }, { -11054, 10, -4 }, { -24966, 10, -4 }, { -6897, 10, -4 }, { 29564, 10, -4 }, { 3052, 10, -3 }, { 27748, 10, -4 }, { 9336, 10, -4 }, { -17411, 10, -4 }, { -28067, 10, -4 }, { -10891, 10, -4 }, { -14819, 10, -4 }, { -26733, 10, -4 }, { 564, 10, -4 }, { 3765, 10, -4 }, { 4506, 10, -4 }, { 24957, 10, -4 } }, z { { -512, 10, -3 }, { 4976, 10, -4 }, { 2341, 10, -4 }, { 3275, 10, -4 }, { -2476, 10, -4 }, { -7063, 10, -4 }, { -8111, 10, -4 }, { 20175, 10, -4 }, { 379, 10, -4 }, { -2827, 10, -4 }, { -16008, 10, -4 }, { -1125, 10, -4 }, { -1331, 10, -4 }, { -3691, 10, -4 }, { 585, 10, -4 }, { 2903, 10, -4 }, { 469, 10, -3 }, { 4627, 10, -4 }, { 14763, 10, -4 }, { -4455, 10, -4 }, { -6507, 10, -4 }, { 9424, 10, -4 }, { -7675, 10, -4 }, { 13332, 10, -4 }, { 1567, 10, -4 }, { -4594, 10, -4 }, { -16929, 10, -4 }, { 22623, 10, -4 }, { 23958, 10, -4 }, { 25782, 10, -4 }, { -1054, 10, -3 }, { 3718, 10, -4 }, { 4545, 10, -4 }, { -508, 10, -3 }, { -24224, 10, -4 }, { -20856, 10, -4 }, { -9684, 10, -4 }, { 1611, 10, -4 }, { -3631, 10, -4 }, { 4156, 10, -4 }, { -1344, 10, -3 }, { 1491, 10, -4 }, { 3232, 10, -4 }, { 6587, 10, -4 }, { 14446, 10, -4 }, { 24881, 10, -4 }, { 13198, 10, -4 }, { -12361, 10, -4 }, { 543, 10, -4 }, { -16645, 10, -4 }, { -6888, 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 "014B67A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 624932, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10090160 65 17821446868356433738", "10912923 1 18410855452023595594", "12107183 9 17763183540182284945", "12236239 1 18410857654856456551", "12596602 18 18202286904837833954", "12616971 3 18334287635835510450", "13167823 11 18411417315018013902", "14251764 18 18341897398850406107", "14341114 328 18410855447723717238", "14528608 73 18409171034902013900", "14573314 32 16486981661217789774", "146900 427 18409729586845893040", "14787075 74 18259704502000336490", "14790565 3 18411704313755242540", "15537594 2 18409169904930144926", "15685185 35 17609230292589814236", "16110190 28 18411700963105634583", "17834072 33 18411138043570535696", "17844677 252 18261115119473785692", "17857418 61 18408884053133534535", "1813 80 18041007202191576062", "19377110 9 18335412466300472800", "21033648 29 14979668845421510587", "21267235 1 18340493356566237855", "22950370 63 18409728443936049598", "23402539 116 18187641358569340930", "23522609 53 18192176878552722844", "23559900 14 18337382855462190969", "23622692 118 18058719355647794527", "23622692 88 18202843253832813365", "3004659 81 18187929439791523062", "314194 84 18260548922356153866", "34797466 226 16988567952619509720", "350125 39 18342176683235585685", "4214541 1 18412824664443129681", "4325135 7 18333732429575917534", "5104073 3 18342173388320482696", "559249 180 18337384942800115115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4263, 10, -1 }, { 1532, 10, -2 }, { 238, 10, -2 }, { 119, 10, -2 }, { 1345, 10, -2 }, { 5, 10, -1 }, { 31, 10, -2 }, { -149, 10, -2 }, { 186, 10, -2 }, { -24, 10, -2 }, { -29, 10, -2 }, { -28, 10, -2 }, { -26, 10, -2 }, { -216, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 85097, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2522, 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, 8, 5, 4, 9, 6, 7, 2, 3, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.29", "21 0.42", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "5 -0.14", "51 0.4", "6 0.14", "7 -0.28" } }, { 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 { 58, 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 { "6", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }