PC-Compounds ::= { { id { id cid 8934511 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 16, 24, 10, 7, 10, 25, 5, 8, 6, 9, 10, 11, 8, 12, 13, 14, 15, 16, 26, 17, 27, 18, 28, 19, 29, 20, 30, 22, 18, 31, 32, 21, 33, 21, 34, 35, 23, 36, 24, 37, 38 }, order { single, single, double, single, single, single, double, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop 5, lbottom 10, right 11, rtop 26, rbottom 16, 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 }, conformers { { x { { -958, 10, -3 }, { -4796, 10, -4 }, { 16035, 10, -4 }, { 12509, 10, -4 }, { 393, 10, -4 }, { -3677, 10, -4 }, { 25824, 10, -4 }, { 23863, 10, -4 }, { -10517, 10, -4 }, { 2357, 10, -4 }, { -13089, 10, -4 }, { 38662, 10, -4 }, { 348, 10, -2 }, { -22186, 10, -4 }, { -8899, 10, -4 }, { -17734, 10, -4 }, { 49311, 10, -4 }, { 47346, 10, -4 }, { -32383, 10, -4 }, { -19095, 10, -4 }, { -30837, 10, -4 }, { -28274, 10, -4 }, { -29773, 10, -4 }, { -2026, 10, -3 }, { 19654, 10, -4 }, { -17652, 10, -4 }, { 40433, 10, -4 }, { 33583, 10, -4 }, { -23627, 10, -4 }, { 121, 10, -4 }, { 59062, 10, -4 }, { 55556, 10, -4 }, { -41499, 10, -4 }, { -17901, 10, -4 }, { -38771, 10, -4 }, { -3469, 10, -3 }, { -37437, 10, -4 }, { -19071, 10, -4 } }, y { { 3331, 10, -3 }, { 19092, 10, -4 }, { 1193, 10, -3 }, { -1565, 10, -3 }, { -11373, 10, -4 }, { 2766, 10, -4 }, { 4689, 10, -4 }, { -7429, 10, -4 }, { -21558, 10, -4 }, { 11722, 10, -4 }, { 7907, 10, -4 }, { 10531, 10, -4 }, { -12983, 10, -4 }, { -19144, 10, -4 }, { -33356, 10, -4 }, { 21426, 10, -4 }, { 4844, 10, -4 }, { -691, 10, -3 }, { -28662, 10, -4 }, { -42875, 10, -4 }, { -40527, 10, -4 }, { 26383, 10, -4 }, { 4041, 10, -3 }, { 45459, 10, -4 }, { 19261, 10, -4 }, { 1721, 10, -4 }, { 19835, 10, -4 }, { -22432, 10, -4 }, { -10166, 10, -4 }, { -35364, 10, -4 }, { 9614, 10, -4 }, { -11477, 10, -4 }, { -26868, 10, -4 }, { -52108, 10, -4 }, { -47944, 10, -4 }, { 20419, 10, -4 }, { 46489, 10, -4 }, { 557, 10, -2 } }, z { { 14931, 10, -4 }, { -18452, 10, -4 }, { -12642, 10, -4 }, { 944, 10, -4 }, { -14, 10, -3 }, { -1604, 10, -4 }, { -5504, 10, -4 }, { 1307, 10, -4 }, { -129, 10, -4 }, { -11645, 10, -4 }, { 6443, 10, -4 }, { -5601, 10, -4 }, { 8272, 10, -4 }, { -7284, 10, -4 }, { 7039, 10, -4 }, { 586, 10, -3 }, { 1351, 10, -4 }, { 8411, 10, -4 }, { -7271, 10, -4 }, { 7051, 10, -4 }, { -104, 10, -4 }, { -1273, 10, -4 }, { 725, 10, -4 }, { 9314, 10, -4 }, { -18704, 10, -4 }, { 14141, 10, -4 }, { -10976, 10, -4 }, { 13554, 10, -4 }, { -13224, 10, -4 }, { 12754, 10, -4 }, { 1252, 10, -4 }, { 13852, 10, -4 }, { -12896, 10, -4 }, { 12644, 10, -4 }, { -103, 10, -4 }, { -7641, 10, -4 }, { -3903, 10, -4 }, { 12557, 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 "0088546F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 979435, 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 { 35533, 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 { "10064457 181 18267584594457422696", "10090160 65 17979910515260286857", "10411042 1 18123753324899568474", "1100329 8 18338800117207342273", "11370993 70 18050849918482979520", "12107183 9 18047741600039704586", "12160290 23 18192742031649358149", "12788726 201 18410299150204983030", "13004483 165 18267013049989728778", "13009979 54 18190470531074049702", "13134695 92 17836359719998632567", "13140716 1 18265618869002979451", "13540713 5 18113901564103313102", "13757389 114 18193019048872509780", "138480 1 16537641358545577579", "13955234 65 17258788018954645849", "14178342 30 18337659859525464362", "14787075 74 18058435531176636593", "14790565 3 17546177307555302550", "14866123 147 18337668594877560250", "15131766 46 15480121669684367744", "15230672 131 15814529553522855036", "15420108 30 17761198930389793042", "15927050 60 18124032326070439070", "17138139 8 17840263863035985845", "18915476 22 17252855062405670077", "19319366 153 17910095925269888013", "19591789 44 17545041502900675870", "20157964 124 17473541353016788125", "20642791 105 18335974286350804401", "21049683 271 17468200389104906327", "21120745 212 18193858134889364404", "2255824 54 17332528969256836467", "23419403 2 17762022808143620548", "23558518 356 18338234856192646958", "23559900 14 16959839010650192303", "25147074 1 18040718074369074878", "283562 15 18263078972016591362", "3091708 16 8841397862044013833", "3178227 256 17474970726236599722", "3886686 26 17977347627076145890", "474 4 17835241147163786288", "5486654 2 18341616971566666945", "59755656 520 18195241110263603908", "6443956 14 17689151635588469048", "7164475 11 18411140272806521798", "7471813 234 17696753629314157103", "79837 15 18267587905423345689", "81228 2 18335144206342552178", "9981440 41 18050851013873817841" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48193, 10, -2 }, { 689, 10, -2 }, { 648, 10, -2 }, { 118, 10, -2 }, { 963, 10, -2 }, { 57, 10, -2 }, { 13, 10, -2 }, { -34, 10, -2 }, { -58, 10, -2 }, { -1049, 10, -2 }, { -172, 10, -2 }, { 0, 10, 0 }, { -54, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1063602, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2576, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 6, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.62", "11 -0.11", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.01", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.11", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.63", "5 0.35", "6 0.03", "7 0.12", "8 0.18", "9 0.09" } }, { 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 { 22, 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 { "7", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "5 1 16 22 23 24 rings", "6 7 8 12 13 17 18 rings", "6 9 14 15 19 20 21 rings", "7 3 4 5 6 7 8 10 rings" } } }, count { heavy-atom 24, 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 } } }