PC-Compound ::= { id { id cid 3611928 }, 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 }, element { s, f, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 18, 19, 16, 11, 5, 8, 11, 6, 10, 24, 7, 25, 26, 9, 27, 28, 9, 12, 13, 29, 30, 31, 14, 15, 32, 16, 33, 17, 18, 16, 34, 19, 20, 35, 21, 22, 36, 23, 37, 23, 38, 39 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 10, below 24, parity any, 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 }, conformers { { x { { -21793, 10, -4 }, { 36237, 10, -4 }, { -8924, 10, -4 }, { 9757, 10, -4 }, { 18327, 10, -4 }, { 291, 10, -2 }, { 37882, 10, -4 }, { 16446, 10, -4 }, { 29885, 10, -4 }, { 23912, 10, -4 }, { -4182, 10, -4 }, { 10173, 10, -4 }, { 36432, 10, -4 }, { -13199, 10, -4 }, { 16774, 10, -4 }, { 2987, 10, -3 }, { -26425, 10, -4 }, { -9511, 10, -4 }, { -32352, 10, -4 }, { -33858, 10, -4 }, { -45358, 10, -4 }, { -46762, 10, -4 }, { -52432, 10, -4 }, { 12036, 10, -4 }, { 3528, 10, -3 }, { 2421, 10, -3 }, { 45102, 10, -4 }, { 43595, 10, -4 }, { 15766, 10, -4 }, { 29948, 10, -4 }, { 30146, 10, -4 }, { 139, 10, -4 }, { 46783, 10, -4 }, { 11687, 10, -4 }, { -318, 10, -4 }, { -29649, 10, -4 }, { -49876, 10, -4 }, { -5236, 10, -3 }, { -62472, 10, -4 } }, y { { -13202, 10, -4 }, { -36359, 10, -4 }, { 25178, 10, -4 }, { 12683, 10, -4 }, { 24569, 10, -4 }, { 21807, 10, -4 }, { 10066, 10, -4 }, { -7, 10, -4 }, { -1434, 10, -4 }, { 29514, 10, -4 }, { 14828, 10, -4 }, { -11021, 10, -4 }, { -1378, 10, -3 }, { 4912, 10, -4 }, { -23252, 10, -4 }, { -24665, 10, -4 }, { 1764, 10, -4 }, { -2457, 10, -4 }, { -812, 10, -3 }, { 6993, 10, -4 }, { -12848, 10, -4 }, { 2324, 10, -4 }, { -7493, 10, -4 }, { 32642, 10, -4 }, { 30698, 10, -4 }, { 19481, 10, -4 }, { 13275, 10, -4 }, { 6759, 10, -4 }, { 32204, 10, -4 }, { 21913, 10, -4 }, { 38395, 10, -4 }, { -10305, 10, -4 }, { -1491, 10, -3 }, { -31628, 10, -4 }, { -2021, 10, -4 }, { 14638, 10, -4 }, { -20532, 10, -4 }, { 6402, 10, -4 }, { -11065, 10, -4 } }, z { { -20684, 10, -4 }, { 6328, 10, -4 }, { 5981, 10, -4 }, { 305, 10, -4 }, { -1442, 10, -4 }, { -11918, 10, -4 }, { -7904, 10, -4 }, { 1785, 10, -4 }, { -2323, 10, -4 }, { 1193, 10, -3 }, { 1251, 10, -4 }, { 7853, 10, -4 }, { -767, 10, -4 }, { -4747, 10, -4 }, { 9278, 10, -4 }, { 489, 10, -3 }, { -116, 10, -4 }, { -15759, 10, -4 }, { -8034, 10, -4 }, { 10741, 10, -4 }, { -5403, 10, -4 }, { 13378, 10, -4 }, { 5377, 10, -4 }, { -5425, 10, -4 }, { -13618, 10, -4 }, { -21477, 10, -4 }, { -295, 10, -4 }, { -16662, 10, -4 }, { 18742, 10, -4 }, { 16987, 10, -4 }, { 10466, 10, -4 }, { 11946, 10, -4 }, { -3908, 10, -4 }, { 13961, 10, -4 }, { -21435, 10, -4 }, { 17218, 10, -4 }, { -11612, 10, -4 }, { 21749, 10, -4 }, { 7506, 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 "00371D1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 697591, 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 { 25456, 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 { "10906281 52 17982458401967501008", "11578080 2 17822568300870009885", "12107183 9 18051703140117712993", "12236239 1 18130515209598446117", "12553582 1 18341886355846208862", "12670546 56 18131069394082863445", "12788726 201 17916604062694575009", "12892183 10 18337962302537600265", "13009979 54 18058172709210952106", "13140716 1 18194395830566427792", "13533116 47 18409731790201227371", "13583140 156 18337393850773264173", "14178342 30 17768230663641976609", "14767858 380 18115891632910865918", "14955137 171 18200882773034812566", "15042514 8 17690842263839591138", "15375462 189 18413389834541033265", "16752209 62 17418086642444881671", "1813 80 18269560433816329174", "19078846 21 18060140916412693649", "19319366 153 18266746959633027172", "19422 9 18343023302487752623", "20291156 8 18266736883629330818", "20645477 70 18187070776627937191", "20691752 17 18193822954680302316", "21041028 32 18267021652835232680", "21421861 104 18268729228647353611", "21731516 1 18341599383152843846", "22112679 90 17917699236652924917", "221490 88 18187930521569257298", "2255824 54 18337110180599013780", "23559900 14 18113339734186920013", "23566358 27 18335989734963046494", "23598288 3 18126840487072032660", "3323516 105 18186521016197237435", "345986 75 18201720613600440065", "34934 24 17844807194994587861", "458136 41 18188496903222601748", "474 4 18051408766668968140", "5104073 3 18202010966870605115", "59682541 52 18192964155285597671", "633830 44 18054511571297226685", "7097593 13 18342454790351495799", "7970288 3 18119526544315131714", "9981440 41 16189721322195532024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45905, 10, -2 }, { 898, 10, -2 }, { 317, 10, -2 }, { 14, 10, -1 }, { 771, 10, -2 }, { 52, 10, -2 }, { -4, 10, -1 }, { 227, 10, -2 }, { 106, 10, -2 }, { -448, 10, -2 }, { 88, 10, -2 }, { 68, 10, -2 }, { 14, 10, -2 }, { -151, 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 { 1005578, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2524, 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, 22, 12, 20, 19, 25, 17, 23, 16, 15, 14, 11, 10, 2, 13, 27, 24, 8, 26, 7, 21, 6, 18, 4, 9, 5, 3 } } } } }, 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 -0.08", "11 0.72", "12 -0.15", "13 -0.15", "14 -0.09", "15 -0.15", "16 0.19", "18 -0.11", "19 0.04", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "5 0.3", "7 0.14", "8 0.12", "9 -0.14" } }, { 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 { 28, 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 { "5", "1 3 acceptor", "5 1 14 17 18 19 rings", "6 17 19 20 21 22 23 rings", "6 4 5 6 7 8 9 rings", "6 8 9 12 13 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }