PC-Compounds ::= { { id { id cid 54693355 }, 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 }, element { br, s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 14, 14, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 23, 10, 13, 13, 16, 12, 33, 15, 18, 11, 15, 24, 11, 13, 17, 18, 28, 11, 12, 14, 15, 25, 18, 26, 27, 19, 20, 21, 29, 22, 30, 23, 31, 23, 32 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 52297, 10, -4 }, { -2766, 10, -3 }, { -11649, 10, -4 }, { -42046, 10, -4 }, { -25232, 10, -4 }, { 1621, 10, -3 }, { -19572, 10, -4 }, { -14614, 10, -4 }, { 1685, 10, -3 }, { -28134, 10, -4 }, { -20662, 10, -4 }, { -34918, 10, -4 }, { -17622, 10, -4 }, { -33924, 10, -4 }, { -25897, 10, -4 }, { 4224, 10, -4 }, { 25085, 10, -4 }, { 13162, 10, -4 }, { 27791, 10, -4 }, { 30493, 10, -4 }, { 35903, 10, -4 }, { 38605, 10, -4 }, { 4131, 10, -3 }, { -14008, 10, -4 }, { -38857, 10, -4 }, { 9107, 10, -4 }, { 2435, 10, -4 }, { 1335, 10, -3 }, { 23632, 10, -4 }, { 28865, 10, -4 }, { 3791, 10, -3 }, { 42747, 10, -4 }, { -46079, 10, -4 } }, y { { 31201, 10, -4 }, { -15197, 10, -4 }, { -36847, 10, -4 }, { 10539, 10, -4 }, { 34273, 10, -4 }, { -28856, 10, -4 }, { 12011, 10, -4 }, { -11426, 10, -4 }, { -14275, 10, -4 }, { 36, 10, -3 }, { 388, 10, -4 }, { 11779, 10, -4 }, { -20428, 10, -4 }, { 23099, 10, -4 }, { 2371, 10, -3 }, { -34736, 10, -4 }, { -3715, 10, -4 }, { -25747, 10, -4 }, { 7144, 10, -4 }, { -4166, 10, -4 }, { 1755, 10, -3 }, { 624, 10, -3 }, { 17099, 10, -4 }, { 11748, 10, -4 }, { 32245, 10, -4 }, { -44479, 10, -4 }, { -30832, 10, -4 }, { -13123, 10, -4 }, { 7622, 10, -4 }, { -12223, 10, -4 }, { 2594, 10, -3 }, { 5747, 10, -4 }, { 1917, 10, -3 } }, z { { -10941, 10, -4 }, { -12621, 10, -4 }, { 1487, 10, -4 }, { -22166, 10, -4 }, { 15643, 10, -4 }, { -9588, 10, -4 }, { 13393, 10, -4 }, { 9476, 10, -4 }, { 8821, 10, -4 }, { -5648, 10, -4 }, { 5948, 10, -4 }, { -10507, 10, -4 }, { 352, 10, -4 }, { -3359, 10, -4 }, { 9378, 10, -4 }, { 10173, 10, -4 }, { 4232, 10, -4 }, { 19, 10, -2 }, { 1256, 10, -3 }, { -8618, 10, -4 }, { 8038, 10, -4 }, { -13141, 10, -4 }, { -4813, 10, -4 }, { 21875, 10, -4 }, { -6473, 10, -4 }, { 11168, 10, -4 }, { 20231, 10, -4 }, { 18304, 10, -4 }, { 22591, 10, -4 }, { -15635, 10, -4 }, { 14651, 10, -4 }, { -2318, 10, -3 }, { -24142, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03428DEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 507522, 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 { 50829, 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 { "10498660 4 18340763844536570312", "10670039 82 18120101830157490324", "10928967 22 9727640531170243292", "10937287 8 18409172077830064872", "11135609 187 18335974325333025733", "11370993 70 18337098029825037084", "11640471 11 17749655389912229466", "12788726 201 18193549193406774555", "13134695 92 17321541583699527411", "13583140 156 17462005363080240003", "13947920 24 17981049935908735488", "14123250 116 18342741775971564337", "14251764 75 18339090306304003153", "14468879 13 17822287947164404157", "151778 21 18122925126107857481", "15475509 35 12028932765231141621", "17980427 23 17768781222878974082", "20465049 17 17767714683529947603", "20567600 299 17401469464746677341", "21095088 737 18340203102148879589", "21860390 5 17621875392565956151", "21864079 5 18408046216846719424", "22749437 52 18408877425962086428", "22907989 373 18194125354605459638", "235170 7 16917070013952092308", "23558518 356 18197496221460755171", "238 59 18268427936596886187", "469060 322 17680163046727917011", "474 4 18120652436005384035", "5048184 11 18409168805186434500", "6034566 193 18187656833395135149", "7808743 9 18190181381033102548", "9981440 41 18336251435968635106" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45442, 10, -2 }, { 915, 10, -2 }, { 474, 10, -2 }, { 155, 10, -2 }, { 97, 10, -1 }, { 159, 10, -2 }, { 19, 10, -2 }, { -875, 10, -2 }, { 366, 10, -2 }, { -211, 10, -2 }, { -81, 10, -2 }, { -5, 10, -1 }, { -68, 10, -2 }, { -7, 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 { 944216, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2641, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 78, 95, 50, 9, 46, 26, 86, 36, 51, 56, 43, 29, 105, 32, 87, 98, 30, 67, 101, 58, 73, 2, 13, 3, 12, 15, 64, 37, 62, 104, 92, 96, 61, 88, 55, 70, 77, 5, 42, 4, 27, 22, 94, 83, 44, 84, 33, 8, 18, 54, 68, 90, 52, 7, 20, 14, 59, 25, 19, 39, 31, 99, 45, 100, 103, 89, 48, 63, 75, 47, 34, 102, 10, 21, 16, 40, 65, 23, 17, 71, 57, 72, 24, 69, 93, 79, 35, 76, 28, 6, 91, 85, 66, 53, 82, 74, 97, 49, 38, 60, 41, 81, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.11", "10 -0.01", "11 0.29", "12 0.12", "13 0.43", "14 -0.14", "15 0.62", "16 0.29", "17 0.12", "18 0.57", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.11", "24 0.37", "25 0.15", "28 0.37", "29 0.15", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.57", "9 -0.55" } }, { 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 { 5, 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 { "10", "1 1 hydrophobe", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "5 2 8 10 11 13 rings", "6 17 19 20 21 22 23 rings", "6 7 10 11 12 14 15 rings" } } }, count { heavy-atom 23, 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 27 } } }