PC-Compounds ::= { { id { id cid 1245 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 14, 14, 14 }, aid2 { 10, 14, 7, 19, 11, 23, 13, 24, 13, 7, 8, 9, 13, 15, 10, 16, 12, 17, 11, 12, 18, 20, 21, 22 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 6, bottom 13, below 15, 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 }, conformers { { x { { -22865, 10, -4 }, { 23875, 10, -4 }, { -35419, 10, -4 }, { 25504, 10, -4 }, { 3403, 10, -3 }, { 5802, 10, -4 }, { 20611, 10, -4 }, { -1749, 10, -4 }, { -498, 10, -4 }, { -156, 10, -2 }, { -219, 10, -2 }, { -1435, 10, -3 }, { 27529, 10, -4 }, { -24971, 10, -4 }, { 25045, 10, -4 }, { 3079, 10, -4 }, { 5248, 10, -4 }, { -1913, 10, -3 }, { 33468, 10, -4 }, { -30407, 10, -4 }, { -15414, 10, -4 }, { -30971, 10, -4 }, { -37997, 10, -4 }, { 29889, 10, -4 } }, y { { 15554, 10, -4 }, { -4167, 10, -4 }, { -7542, 10, -4 }, { 2199, 10, -4 }, { 13427, 10, -4 }, { -6747, 10, -4 }, { -6507, 10, -4 }, { 4616, 10, -4 }, { -18337, 10, -4 }, { 4392, 10, -4 }, { -7198, 10, -4 }, { -18562, 10, -4 }, { 4051, 10, -4 }, { 24822, 10, -4 }, { -16182, 10, -4 }, { 13685, 10, -4 }, { -27269, 10, -4 }, { -27657, 10, -4 }, { -5447, 10, -4 }, { 20077, 10, -4 }, { 28773, 10, -4 }, { 33123, 10, -4 }, { -16355, 10, -4 }, { 9145, 10, -4 } }, z { { 6221, 10, -4 }, { 17513, 10, -4 }, { -2814, 10, -4 }, { -18048, 10, -4 }, { -307, 10, -4 }, { 2093, 10, -4 }, { 3836, 10, -4 }, { 4993, 10, -4 }, { -2441, 10, -4 }, { 3358, 10, -4 }, { -1176, 10, -4 }, { -4073, 10, -4 }, { -4741, 10, -4 }, { -4413, 10, -4 }, { 1185, 10, -4 }, { 8558, 10, -4 }, { -4745, 10, -4 }, { -7613, 10, -4 }, { 18488, 10, -4 }, { -12644, 10, -4 }, { -8002, 10, -4 }, { -585, 10, -4 }, { -6022, 10, -4 }, { -23412, 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 "000004DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 381875, 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 { 40663, 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 { "11206711 2 18343575240340238437", "13380535 21 18056773039640950867", "13380536 127 18335414686070700794", "13538477 17 18189044446996788346", "14614273 12 18411135810171652677", "15775835 57 18333737892368486652", "16945 1 18342169003407045907", "17134986 127 18195252104863287253", "17357990 137 18041287586494558236", "18186145 218 17988090984559452888", "20510252 161 18272937137019710545", "20511035 2 17911221837513012503", "21524375 3 18191867816973838641", "22802520 49 17559974133551898676", "23402539 116 18199459029719437374", "23552423 10 18265896856566732251", "23557571 272 17840316836766864590", "23559900 14 17917434156474062574", "23598291 2 17896031045119490434", "2748010 2 18127413354463824719", "353137 74 18337106868909891237", "369184 2 16588018026429970339", "53812653 8 18410009957383025019", "77492 1 18040710385718413898", "8030462 33 18186805798420046298", "81228 2 18200308961019428995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25877, 10, -2 }, { 515, 10, -2 }, { 205, 10, -2 }, { 106, 10, -2 }, { 11, 10, -1 }, { 52, 10, -2 }, { -3, 10, -2 }, { 178, 10, -2 }, { -5, 10, -1 }, { -154, 10, -2 }, { -29, 10, -2 }, { 83, 10, -2 }, { 4, 10, -2 }, { -34, 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 { 539345, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 147, 10, 0 } } } } }, 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, 14, 15, 18, 11, 7, 3, 8, 6, 4, 12, 16, 5, 17, 2, 9, 10, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 0.08", "11 0.08", "12 -0.15", "13 0.66", "14 0.28", "16 0.15", "17 0.15", "18 0.15", "19 0.4", "2 -0.68", "23 0.45", "24 0.5", "3 -0.53", "4 -0.65", "5 -0.57", "6 -0.14", "7 0.48", "8 -0.15", "9 -0.15" } }, { 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 { 3, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 13 anion", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 14, 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 3 } } }