PC-Compounds ::= { { id { id cid 10954687 }, 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 { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15 }, aid2 { 2, 3, 4, 16, 6, 7, 11, 5, 10, 17, 8, 13, 14, 6, 9, 18, 19, 20, 8, 21, 22, 23, 24, 12, 25, 26, 12, 15, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 4, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 2, above 1, top 7, bottom 6, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 1, top 10, bottom 5, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 9, bottom 6, below 18, parity counterclockwise, 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 { { -5201, 10, -4 }, { -6142, 10, -4 }, { 7809, 10, -4 }, { -18554, 10, -4 }, { 11004, 10, -4 }, { 6294, 10, -4 }, { -19193, 10, -4 }, { -22809, 10, -4 }, { 26098, 10, -4 }, { 20379, 10, -4 }, { -6329, 10, -4 }, { 31676, 10, -4 }, { -29084, 10, -4 }, { -17575, 10, -4 }, { 21625, 10, -4 }, { -4628, 10, -4 }, { 7081, 10, -4 }, { 5714, 10, -4 }, { 4207, 10, -4 }, { 14086, 10, -4 }, { -27276, 10, -4 }, { -1823, 10, -3 }, { -17291, 10, -4 }, { -33479, 10, -4 }, { 28472, 10, -4 }, { 3037, 10, -3 }, { -6913, 10, -4 }, { 2719, 10, -4 }, { -14901, 10, -4 }, { 40733, 10, -4 }, { 3404, 10, -3 }, { -30376, 10, -4 }, { -26166, 10, -4 }, { -3888, 10, -3 }, { -11568, 10, -4 }, { -27492, 10, -4 }, { -13175, 10, -4 }, { 13328, 10, -4 }, { 3104, 10, -3 } }, y { { -3752, 10, -4 }, { 11887, 10, -4 }, { -6779, 10, -4 }, { -833, 10, -3 }, { 5952, 10, -4 }, { 17312, 10, -4 }, { 15781, 10, -4 }, { 3797, 10, -4 }, { 5502, 10, -4 }, { -8812, 10, -4 }, { 17027, 10, -4 }, { -358, 10, -4 }, { -11214, 10, -4 }, { -20865, 10, -4 }, { -17148, 10, -4 }, { -8166, 10, -4 }, { -15357, 10, -4 }, { 6287, 10, -4 }, { 26352, 10, -4 }, { 20111, 10, -4 }, { 17654, 10, -4 }, { 24872, 10, -4 }, { 4215, 10, -4 }, { 3708, 10, -4 }, { -117, 10, -3 }, { 15327, 10, -4 }, { 27964, 10, -4 }, { 14012, 10, -4 }, { 13082, 10, -4 }, { -6193, 10, -4 }, { 7621, 10, -4 }, { -2825, 10, -4 }, { -19924, 10, -4 }, { -13353, 10, -4 }, { -19144, 10, -4 }, { -24011, 10, -4 }, { -29225, 10, -4 }, { -23264, 10, -4 }, { -18077, 10, -4 } }, z { { -4314, 10, -4 }, { -5079, 10, -4 }, { 3466, 10, -4 }, { 2409, 10, -4 }, { 11307, 10, -4 }, { 225, 10, -3 }, { 2169, 10, -4 }, { 10793, 10, -4 }, { 13392, 10, -4 }, { -4787, 10, -4 }, { -19512, 10, -4 }, { 45, 10, -3 }, { -8544, 10, -4 }, { 11186, 10, -4 }, { -15185, 10, -4 }, { -14335, 10, -4 }, { 10201, 10, -4 }, { 2089, 10, -3 }, { 8077, 10, -4 }, { -4942, 10, -4 }, { -5005, 10, -4 }, { 8194, 10, -4 }, { 20252, 10, -4 }, { 13266, 10, -4 }, { 21775, 10, -4 }, { 1563, 10, -3 }, { -19758, 10, -4 }, { -24906, 10, -4 }, { -25066, 10, -4 }, { 237, 10, -3 }, { -6674, 10, -4 }, { -15443, 10, -4 }, { -14524, 10, -4 }, { -4121, 10, -4 }, { 20176, 10, -4 }, { 14643, 10, -4 }, { 564, 10, -3 }, { -1855, 10, -3 }, { -20492, 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 "00A727BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 593355, 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 { 21237, 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 { "10863032 1 17489588935396715283", "12138202 97 18044072593175446180", "12202030 40 18271240517605825454", "12423570 1 12447252387070359461", "12524768 44 18336828718264325947", "13024252 1 14707207673873099297", "13380536 127 17240769419671469260", "13380537 58 17679285391535374204", "13898156 1 16661209122593215036", "14181834 199 17829315140504008479", "14614273 12 18114732720819203647", "14817 1 11253980523942900430", "15207287 21 18193810808248934667", "15219456 202 18202281360425450946", "15309172 13 17843956173073271576", "15490181 7 17831288411657087509", "15852999 172 17904163033002249708", "15881359 60 17693329663804437838", "16945 1 18199473340397356554", "19868273 325 18114181938487227724", "200 152 17131534120588788989", "20525323 117 18409725158027631304", "20711985 344 18114174181902859213", "21501502 16 18272088262487609322", "22721475 48 18411705408481344450", "22802520 49 18268724804884078622", "23419403 2 17331340762555368973", "23557571 272 18334857195527303300", "23559900 14 17909548355890142318", "2748010 2 18271525303865093230", "369184 2 12901841488123644108", "5255222 1 17976541611299867671", "568465 68 17846214509838003962", "576247 118 17829368908915263546", "5845 1 9255161413622290317", "598444 67 17838357188980983429", "81228 2 18261674787945410305" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30869, 10, -2 }, { 414, 10, -2 }, { 203, 10, -2 }, { 15, 10, -1 }, { 95, 10, -2 }, { 7, 10, -2 }, { 35, 10, -2 }, { 115, 10, -2 }, { -3, 10, -1 }, { -61, 10, -2 }, { 33, 10, -2 }, { 12, 10, -2 }, { -9, 10, -2 }, { 78, 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 { 65743, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1714, 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 "2010.05.05" }, value ivec { 1, 2, 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 { "6", "10 -0.28", "12 0.14", "15 -0.3", "3 0.14", "38 0.15", "39 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 { 12, 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 { "4", "3 4 13 14 hydrophobe", "5 1 2 3 5 6 rings", "5 1 2 4 7 8 rings", "5 3 5 9 10 12 rings" } } }, count { heavy-atom 15, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }