PC-Compounds ::= { { id { id cid 3025961 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 2, 3, 4, 8, 6, 14, 7, 16, 9, 10, 15, 7, 17, 18, 19, 20, 21, 11, 22, 12, 23, 13, 24, 13, 25, 26, 15 }, order { double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, triple } }, 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 }, conformers { { x { { 23837, 10, -4 }, { 37339, 10, -4 }, { 173, 10, -2 }, { 44534, 10, -4 }, { -23204, 10, -4 }, { 23507, 10, -4 }, { 3741, 10, -3 }, { 4466, 10, -3 }, { -29993, 10, -4 }, { -30322, 10, -4 }, { -43901, 10, -4 }, { -44231, 10, -4 }, { -5102, 10, -3 }, { 3037, 10, -4 }, { -8954, 10, -4 }, { 55381, 10, -4 }, { 17863, 10, -4 }, { 42682, 10, -4 }, { 50953, 10, -4 }, { 50958, 10, -4 }, { 37686, 10, -4 }, { -24585, 10, -4 }, { -25175, 10, -4 }, { -49189, 10, -4 }, { -49776, 10, -4 }, { -6185, 10, -3 } }, y { { 8386, 10, -4 }, { 7743, 10, -4 }, { -3258, 10, -4 }, { -3932, 10, -4 }, { -196, 10, -4 }, { -15444, 10, -4 }, { -15704, 10, -4 }, { 20563, 10, -4 }, { 4344, 10, -4 }, { -3691, 10, -4 }, { 5391, 10, -4 }, { -2646, 10, -4 }, { 1895, 10, -4 }, { -2179, 10, -4 }, { -1273, 10, -4 }, { -4008, 10, -4 }, { -2458, 10, -3 }, { -25062, 10, -4 }, { 19884, 10, -4 }, { 22868, 10, -4 }, { 28886, 10, -4 }, { 7105, 10, -4 }, { -7248, 10, -4 }, { 8927, 10, -4 }, { -5367, 10, -4 }, { 271, 10, -3 } }, z { { 1439, 10, -4 }, { 133, 10, -3 }, { -54, 10, -3 }, { -652, 10, -4 }, { -41, 10, -4 }, { -2611, 10, -4 }, { -2654, 10, -4 }, { 3509, 10, -4 }, { -11348, 10, -4 }, { 11433, 10, -4 }, { -11181, 10, -4 }, { 116, 10, -2 }, { 292, 10, -4 }, { -362, 10, -4 }, { -214, 10, -4 }, { -663, 10, -4 }, { -4165, 10, -4 }, { -4244, 10, -4 }, { 1244, 10, -3 }, { -5142, 10, -4 }, { 492, 10, -3 }, { -2037, 10, -3 }, { 20327, 10, -4 }, { -19985, 10, -4 }, { 20533, 10, -4 }, { 423, 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 "002E2C2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 30083, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10680689 15 17967535670950572811", "10912923 1 17632858624853531443", "11287383 113 18335421287556747395", "11471102 20 18341894091435398796", "12236239 1 17275385391203120567", "13081056 2 18334011683405910436", "13167823 11 17988922267011225623", "13631057 29 17771050885561954815", "13675066 3 18040719181595060719", "13760787 5 18060701680106240429", "13955234 65 18341891879744019874", "14386348 63 18040720255437124507", "15242439 84 18040716930932126791", "15375358 24 18113899368399286699", "15961568 22 16733554930718017108", "17834072 33 18060134375267114183", "17844677 252 18410860932191199901", "18186145 218 18114467772934722250", "19026448 4 18113618975764831987", "19433438 28 17967813833985271845", "19489759 90 16805318895042338617", "200 152 18130784534455307923", "20279233 1 18040720255421495219", "204376 136 18342739645425439359", "20645477 56 18186517734931757685", "20645477 70 18340767044445825454", "21033648 29 18334844022578042337", "21065201 7 16877942706955323579", "22646028 1 17203605969517787519", "22854114 59 18333732428911278994", "2297311 6 17313115111704922751", "23048698 100 18131354098252332762", "23402539 116 15357693107025931119", "23402655 69 18131068255668253046", "23532345 1 18412262844002550362", "23557571 272 17313386669280328991", "23559900 14 17386007209119557282", "26918003 58 18408042900810343723", "29717793 49 17203331074415228372", "300161 21 17274815848495933993", "3268164 11 16660636367641271215", "3545911 37 18408889559365984446", "449060 50 18408887373069479228", "474 4 18200308965441055488", "5104073 3 18041277664999032633", "522135 26 18272370854488100358", "5281201 14 18337675217795589548", "542803 24 17418377991087246737", "543368 44 17274537758069965321", "573450 72 16128371524324011271", "633830 44 17917444081214873967", "77779 3 18412265025677229079", "90127 26 18335423430787697413" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30371, 10, -2 }, { 1212, 10, -2 }, { 137, 10, -2 }, { 98, 10, -2 }, { 289, 10, -2 }, { 18, 10, -2 }, { -1, 10, -2 }, { 192, 10, -2 }, { -37, 10, -2 }, { -241, 10, -2 }, { -1, 10, -2 }, { 122, 10, -2 }, { 3, 10, -2 }, { 92, 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 { 65073, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1652, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.62", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.07", "15 -0.07", "16 0.15", "17 0.15", "18 0.15", "2 0.17", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.38", "4 -0.15", "5 0.07", "6 -0.15", "7 -0.15", "8 0.14", "9 -0.15" } }, { 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 { 0, 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 { "3", "1 1 acceptor", "6 1 2 3 4 6 7 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }