PC-Compounds ::= { { id { id cid 44416626 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { cl, cl, o, o, n, n, n, n, c, c, c, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 26, 28, 22, 24, 9, 10, 36, 10, 11, 14, 22, 42, 18, 24, 45, 11, 13, 12, 15, 17, 19, 14, 37, 16, 16, 38, 39, 18, 40, 20, 21, 41, 21, 43, 44, 23, 26, 27, 25, 28, 29, 30, 31, 46, 32, 33, 47, 34, 48, 34, 49, 35, 50, 35, 51, 52, 53 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -81251, 10, -4 }, { 83219, 10, -4 }, { -57143, 10, -4 }, { 68738, 10, -4 }, { -8159, 10, -4 }, { 1137, 10, -4 }, { -5365, 10, -3 }, { 51829, 10, -4 }, { -18471, 10, -4 }, { 3341, 10, -4 }, { -12412, 10, -4 }, { 16131, 10, -4 }, { -3216, 10, -3 }, { -39887, 10, -4 }, { -20327, 10, -4 }, { -34096, 10, -4 }, { 27796, 10, -4 }, { 40162, 10, -4 }, { 1683, 10, -3 }, { 40862, 10, -4 }, { 29196, 10, -4 }, { -61254, 10, -4 }, { -75768, 10, -4 }, { 65017, 10, -4 }, { 75418, 10, -4 }, { -85502, 10, -4 }, { -79545, 10, -4 }, { 84079, 10, -4 }, { 76376, 10, -4 }, { -99013, 10, -4 }, { -93056, 10, -4 }, { 93698, 10, -4 }, { 85998, 10, -4 }, { -102791, 10, -4 }, { 94657, 10, -4 }, { -9036, 10, -4 }, { -35902, 10, -4 }, { -15921, 10, -4 }, { -40238, 10, -4 }, { 27323, 10, -4 }, { 7951, 10, -4 }, { -58668, 10, -4 }, { 50035, 10, -4 }, { 29733, 10, -4 }, { 50468, 10, -4 }, { -72097, 10, -4 }, { 69752, 10, -4 }, { -106723, 10, -4 }, { -95999, 10, -4 }, { 100522, 10, -4 }, { 86755, 10, -4 }, { -11331, 10, -3 }, { 102148, 10, -4 } }, y { { 20625, 10, -4 }, { 6152, 10, -4 }, { 11845, 10, -4 }, { 1842, 10, -3 }, { 9995, 10, -4 }, { -7516, 10, -4 }, { -8837, 10, -4 }, { 2131, 10, -4 }, { 1307, 10, -4 }, { 4281, 10, -4 }, { -9543, 10, -4 }, { 10873, 10, -4 }, { 1986, 10, -4 }, { -8958, 10, -4 }, { -20451, 10, -4 }, { -19987, 10, -4 }, { 3316, 10, -4 }, { 9688, 10, -4 }, { 24805, 10, -4 }, { 23621, 10, -4 }, { 31177, 10, -4 }, { 1196, 10, -4 }, { -1732, 10, -4 }, { 6736, 10, -4 }, { -3853, 10, -4 }, { 649, 10, -3 }, { -13084, 10, -4 }, { -4873, 10, -4 }, { -12931, 10, -4 }, { 3362, 10, -4 }, { -16209, 10, -4 }, { -1497, 10, -3 }, { -23027, 10, -4 }, { -7988, 10, -4 }, { -24047, 10, -4 }, { 18946, 10, -4 }, { 10823, 10, -4 }, { -29066, 10, -4 }, { -28426, 10, -4 }, { -7556, 10, -4 }, { 30991, 10, -4 }, { -17096, 10, -4 }, { 29287, 10, -4 }, { 42026, 10, -4 }, { -7958, 10, -4 }, { -1957, 10, -3 }, { -1225, 10, -3 }, { 9664, 10, -4 }, { -25038, 10, -4 }, { -15903, 10, -4 }, { -30086, 10, -4 }, { -10424, 10, -4 }, { -31906, 10, -4 } }, z { { 9274, 10, -4 }, { -25284, 10, -4 }, { -8526, 10, -4 }, { -487, 10, -4 }, { 542, 10, -4 }, { 10587, 10, -4 }, { 2096, 10, -4 }, { 804, 10, -4 }, { 3038, 10, -4 }, { 523, 10, -3 }, { 9313, 10, -4 }, { 4171, 10, -4 }, { 425, 10, -4 }, { 4448, 10, -4 }, { 13287, 10, -4 }, { 10767, 10, -4 }, { 3001, 10, -4 }, { 1975, 10, -4 }, { 4316, 10, -4 }, { 2119, 10, -4 }, { 3292, 10, -4 }, { -4041, 10, -4 }, { -5367, 10, -4 }, { -323, 10, -4 }, { -1131, 10, -4 }, { 308, 10, -4 }, { -12542, 10, -4 }, { -12018, 10, -4 }, { 9417, 10, -4 }, { -1191, 10, -4 }, { -14044, 10, -4 }, { -12358, 10, -4 }, { 9078, 10, -4 }, { -8367, 10, -4 }, { -1809, 10, -4 }, { -4087, 10, -4 }, { -4485, 10, -4 }, { 18202, 10, -4 }, { 13838, 10, -4 }, { 285, 10, -3 }, { 5348, 10, -4 }, { 5297, 10, -4 }, { 1379, 10, -4 }, { 3437, 10, -4 }, { 752, 10, -4 }, { -17085, 10, -4 }, { 18008, 10, -4 }, { 317, 10, -3 }, { -19643, 10, -4 }, { -20768, 10, -4 }, { 17297, 10, -4 }, { -9538, 10, -4 }, { -207, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A5BE7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1088221, 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 { 5593, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 14562521891608942457", "10055352 69 12396306971163982735", "106641 1 9295288344176035763", "10917259 69 18198908011845307505", "10930396 42 13542460956185265331", "11408170 108 17131841919895356878", "12089408 11 17917993897427433337", "12098696 120 15719392854071155998", "12592606 108 18341893000128837178", "12741549 16 15123791782383201923", "12758862 11 18335983163847862929", "13150687 139 18261388979668841459", "14117953 113 18342744014024435942", "14150022 121 10881667006751548071", "14202775 3 18341332297235375759", "14216079 64 18342458128405923178", "14400156 188 12894257032728992500", "14617042 71 10737287931199278502", "15065858 18 17632854214032706440", "15131766 46 16555912424829307712", "15247644 1 16774080673906239014", "15347591 1 18120094141363956019", "15392192 104 14056716855775726001", "15728490 51 8142080958272992233", "15773216 30 16371558194910062930", "16664035 7 12967130510552498635", "18393751 57 11095884852843008624", "20105231 36 17916584376025973135", "20501277 279 9439405730958948054", "21362267 313 9078575697241763452", "21792938 131 18114454562797449922", "21792961 116 18273218608556158835", "21795232 338 12901843748041892289", "21895431 317 18060416876884200534", "21987483 16 12535357787608737164", "232437 2 18342738516276042031", "23559900 14 18263641934617680952", "23569917 315 18189339130063914987", "23576562 1 17096376209587765695", "249057 3 18187364367422533509", "3092352 35 17988924493159980447", "3103668 31 18040989584236975196", "335352 9 18334295378880505120", "3552219 110 12829480433351214455", "4149490 64 15625647445084452463", "4173938 188 9871459933828313901", "42767 2 18410858767506207310", "4353968 344 18272087159356689177", "437795 160 15769776849343738115", "439807 62 18186803561675904634", "474113 269 18059859450511090650", "5028188 123 13551483574266981171", "5470011 282 17604159198848173998", "57303763 176 18199472065293736793", "5758199 1 7853854984193577216", "58083652 198 18342749546158630640", "58902169 19 18058723736815337717", "59682541 35 10231753400968930189", "6081469 158 18113334206912111708", "6201320 215 17346041048783833345", "9663363 56 18413387641031206328", "9937071 3 16200436866118964462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69236, 10, -2 }, { 4073, 10, -2 }, { 255, 10, -2 }, { 131, 10, -2 }, { 1244, 10, -2 }, { 73, 10, -2 }, { 54, 10, -2 }, { -155, 10, -1 }, { 1554, 10, -2 }, { -297, 10, -2 }, { -52, 10, -2 }, { -11, 10, -1 }, { -36, 10, -2 }, { -144, 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 { 1527696, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3708, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 98, 90, 4, 122, 73, 52, 125, 28, 82, 58, 110, 5, 89, 134, 56, 102, 119, 116, 23, 9, 21, 29, 95, 100, 107, 106, 3, 63, 80, 114, 135, 126, 68, 17, 46, 42, 117, 30, 84, 7, 109, 108, 55, 8, 66, 64, 133, 2, 118, 121, 54, 103, 124, 129, 24, 32, 87, 115, 86, 33, 128, 120, 11, 57, 136, 83, 93, 111, 112, 6, 67, 16, 76, 85, 94, 79, 131, 69, 104, 105, 12, 15, 72, 70, 99, 77, 40, 92, 39, 13, 81, 91, 35, 96, 132, 74, 48, 47, 113, 44, 88, 123, 25, 34, 60, 18, 97, 37, 127, 19, 59, 43, 78, 31, 65, 49, 38, 130, 62, 14, 71, 27, 61, 41, 75, 26, 50, 45, 53, 10, 51, 36, 101, 22, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.18", "10 0.13", "11 0.23", "12 0.05", "13 -0.15", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.54", "23 0.09", "24 0.54", "25 0.09", "26 0.18", "27 -0.15", "28 0.18", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.27", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.03", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.55", "8 -0.55", "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 { 7, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "1 8 donor", "3 5 6 10 cation", "5 5 6 9 10 11 rings", "6 12 17 18 19 20 21 rings", "6 23 26 27 30 31 34 rings", "6 25 28 29 32 33 35 rings", "6 9 11 13 14 15 16 rings" } } }, count { heavy-atom 35, 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 8 } } }