PC-Compounds ::= { { id { id cid 53316380 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 9, 10, 20, 10, 6, 23, 24, 6, 8, 10, 7, 22, 9, 11, 13, 14, 12, 15, 25, 16, 26, 17, 27, 18, 28, 16, 29, 30, 19, 31, 19, 32, 33, 21, 34, 35, 36, 37, 38 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 8, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 5, below 22, 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 }, conformers { { x { { -8531, 10, -4 }, { 21286, 10, -4 }, { 9259, 10, -4 }, { -4938, 10, -4 }, { 1392, 10, -4 }, { -6043, 10, -4 }, { -19973, 10, -4 }, { 9, 10, -1 }, { -20622, 10, -4 }, { 1089, 10, -3 }, { -31353, 10, -4 }, { -32496, 10, -4 }, { 15514, 10, -4 }, { 9423, 10, -4 }, { -43461, 10, -4 }, { -44032, 10, -4 }, { 22452, 10, -4 }, { 16359, 10, -4 }, { 22873, 10, -4 }, { 31102, 10, -4 }, { 41899, 10, -4 }, { -3337, 10, -4 }, { 4742, 10, -4 }, { -1036, 10, -3 }, { -30954, 10, -4 }, { -32889, 10, -4 }, { 15832, 10, -4 }, { 4535, 10, -4 }, { -52536, 10, -4 }, { -53537, 10, -4 }, { 27619, 10, -4 }, { 16716, 10, -4 }, { 28301, 10, -4 }, { 26353, 10, -4 }, { 35494, 10, -4 }, { 49591, 10, -4 }, { 46608, 10, -4 }, { 37621, 10, -4 } }, y { { 1761, 10, -4 }, { 15039, 10, -4 }, { 18742, 10, -4 }, { 2179, 10, -3 }, { 2898, 10, -4 }, { 7522, 10, -4 }, { 376, 10, -3 }, { -10235, 10, -4 }, { 9, 10, -2 }, { 13144, 10, -4 }, { 3238, 10, -4 }, { -2429, 10, -4 }, { -12801, 10, -4 }, { -1964, 10, -3 }, { -209, 10, -4 }, { -3001, 10, -4 }, { -24772, 10, -4 }, { -31611, 10, -4 }, { -34177, 10, -4 }, { 24565, 10, -4 }, { 25517, 10, -4 }, { 1973, 10, -4 }, { 24043, 10, -4 }, { 24006, 10, -4 }, { 5501, 10, -4 }, { -46, 10, -2 }, { -5567, 10, -4 }, { -17867, 10, -4 }, { -684, 10, -4 }, { -5629, 10, -4 }, { -26727, 10, -4 }, { -38923, 10, -4 }, { -43484, 10, -4 }, { 34348, 10, -4 }, { 21322, 10, -4 }, { 32728, 10, -4 }, { 15758, 10, -4 }, { 28571, 10, -4 } }, z { { -13004, 10, -4 }, { 549, 10, -4 }, { -18824, 10, -4 }, { 13577, 10, -4 }, { -2341, 10, -4 }, { 10638, 10, -4 }, { 6914, 10, -4 }, { -395, 10, -4 }, { -6616, 10, -4 }, { -8067, 10, -4 }, { 14792, 10, -4 }, { -1285, 10, -3 }, { 11669, 10, -4 }, { -10686, 10, -4 }, { 8732, 10, -4 }, { -5017, 10, -4 }, { 13443, 10, -4 }, { -8914, 10, -4 }, { 315, 10, -3 }, { -366, 10, -3 }, { 6909, 10, -4 }, { 19645, 10, -4 }, { 15846, 10, -4 }, { 21922, 10, -4 }, { 25393, 10, -4 }, { -23466, 10, -4 }, { 19755, 10, -4 }, { -20222, 10, -4 }, { 14691, 10, -4 }, { -9578, 10, -4 }, { 22794, 10, -4 }, { -16937, 10, -4 }, { 4518, 10, -4 }, { -4995, 10, -4 }, { -1316, 10, -3 }, { 401, 10, -3 }, { 8491, 10, -4 }, { 16515, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8B1C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 614488, 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 { 35636, 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 { "10764073 3 15433924369598053984", "11578080 2 17605562037349906268", "121448 382 17912362327344092767", "12363563 72 17899415294533737051", "12553582 1 18122635946260718671", "12592029 89 18187638158839895376", "12707595 3 18044098960280778627", "12788726 201 16891167383785393746", "12839892 36 17972317579652268803", "13083527 12 18338219475808706250", "13140716 1 18338517555598611650", "133893 2 17969527938612042800", "13681431 1 18189060797926241150", "14181834 199 18335699420927641087", "15309172 13 18189616231713735756", "16945 1 18041001786185269013", "17138139 8 17409899837341181727", "1813 80 18124886646261979102", "18915476 22 18262502737280586653", "19784866 34 18270682103043209001", "20197701 30 18194114342530748176", "20361792 2 18045508512696757855", "204376 136 18192151714122524940", "20645477 70 18334846200553495839", "20671657 53 17969504797264981091", "21054139 6 18053936540265329719", "21421861 104 18270413680556214937", "21524375 3 18196373838746713732", "21731516 1 18046636598631210243", "22112679 90 17561076991122786885", "23419403 2 17533750772819023958", "23557571 272 17472691430675554094", "23559900 14 18197776600845836723", "298252 57 16987730171476199540", "394222 165 18201446899397426779", "404807 78 17179372978736483383", "4340502 62 18265346165093103963", "59755656 520 18196087966261711708", "633830 44 18129117764642747940", "7364860 26 18411987935767208070", "81228 2 17329704323795454640", "81539 233 18260831548283645468", "84936 31 18408603664651804502" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40958, 10, -2 }, { 649, 10, -2 }, { 348, 10, -2 }, { 153, 10, -2 }, { 492, 10, -2 }, { 15, 10, -1 }, { -3, 10, -2 }, { -156, 10, -2 }, { 97, 10, -2 }, { -589, 10, -2 }, { 4, 10, -2 }, { 32, 10, -2 }, { -6, 10, -2 }, { -52, 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 { 895546, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2212, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 8, 11, 7, 2, 10, 4, 5, 9, 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 { "31", "1 -0.36", "10 0.66", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.28", "23 0.36", "24 0.36", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.99", "5 0.48", "6 0.41", "7 -0.14", "8 -0.14", "9 0.08" } }, { 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 { 46, 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 1 5 6 7 9 rings", "6 7 9 11 12 15 16 rings", "6 8 13 14 17 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }