PC-Compounds ::= { { id { id cid 40926 }, 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 }, element { o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 12, 11, 29, 13, 33, 17, 35, 9, 14, 16, 15, 16, 14, 19, 30, 18, 19, 10, 20, 11, 21, 22, 12, 23, 13, 24, 25, 26, 15, 17, 27, 18, 28, 31, 32, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 5, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 23, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 18, below 28, parity clockwise, 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 }, conformers { { x { { 23449, 10, -4 }, { 26245, 10, -4 }, { 48795, 10, -4 }, { -39983, 10, -4 }, { 881, 10, -4 }, { -12173, 10, -4 }, { -15121, 10, -4 }, { -39544, 10, -4 }, { 13213, 10, -4 }, { 18649, 10, -4 }, { 30534, 10, -4 }, { 3522, 10, -3 }, { 45091, 10, -4 }, { -11971, 10, -4 }, { -19893, 10, -4 }, { 25, 10, -3 }, { -34719, 10, -4 }, { -40913, 10, -4 }, { -28009, 10, -4 }, { 11057, 10, -4 }, { 22117, 10, -4 }, { 112, 10, -2 }, { 38234, 10, -4 }, { 39456, 10, -4 }, { 4076, 10, -3 }, { 54143, 10, -4 }, { 9037, 10, -4 }, { -3797, 10, -3 }, { 34036, 10, -4 }, { -7719, 10, -4 }, { -51692, 10, -4 }, { -37007, 10, -4 }, { 40669, 10, -4 }, { -27877, 10, -4 }, { -36446, 10, -4 } }, y { { -244, 10, -3 }, { 1993, 10, -3 }, { -1304, 10, -3 }, { 1295, 10, -3 }, { 1554, 10, -4 }, { 18011, 10, -4 }, { -14437, 10, -4 }, { -15613, 10, -4 }, { -5663, 10, -4 }, { -2598, 10, -4 }, { 6365, 10, -4 }, { 1992, 10, -4 }, { -9604, 10, -4 }, { -2604, 10, -4 }, { 766, 10, -3 }, { 14019, 10, -4 }, { 8073, 10, -4 }, { -5613, 10, -4 }, { -18943, 10, -4 }, { -16339, 10, -4 }, { -11948, 10, -4 }, { 1873, 10, -4 }, { 5676, 10, -4 }, { 10247, 10, -4 }, { -18524, 10, -4 }, { -6832, 10, -4 }, { 19742, 10, -4 }, { 15017, 10, -4 }, { 25352, 10, -4 }, { -20213, 10, -4 }, { -4199, 10, -4 }, { -9737, 10, -4 }, { -1541, 10, -3 }, { -27153, 10, -4 }, { 21909, 10, -4 } }, z { { -8491, 10, -4 }, { 11634, 10, -4 }, { -14247, 10, -4 }, { 7417, 10, -4 }, { -2181, 10, -4 }, { -9558, 10, -4 }, { 5263, 10, -4 }, { 2758, 10, -4 }, { 1068, 10, -4 }, { 14997, 10, -4 }, { 12301, 10, -4 }, { -149, 10, -3 }, { -994, 10, -4 }, { -302, 10, -4 }, { -4854, 10, -4 }, { -7813, 10, -4 }, { -4904, 10, -4 }, { -7924, 10, -4 }, { 7321, 10, -4 }, { -54, 10, -4 }, { 19559, 10, -4 }, { 21659, 10, -4 }, { 20041, 10, -4 }, { -7318, 10, -4 }, { 3644, 10, -4 }, { 4486, 10, -4 }, { -10453, 10, -4 }, { -1275, 10, -3 }, { 9519, 10, -4 }, { 9176, 10, -4 }, { -9388, 10, -4 }, { -17314, 10, -4 }, { -19036, 10, -4 }, { 14688, 10, -4 }, { 8778, 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 "00009FDE00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 380835, 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 { 66017, 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 { "10366900 7 18410569570025525046", "10498660 4 17967525779239931268", "11132069 177 18187354441842705321", "11552529 35 16986308550292029599", "11615757 297 16271926051357786595", "12236239 1 16660640739722474450", "12507557 5 15339112442431427371", "12507560 40 18202280342038309969", "12553582 1 17821444664531951677", "13296908 3 18410571829077888042", "13538477 17 17530960285021348626", "13675066 3 16200424746090188250", "14289901 80 17632005455332912129", "15219456 202 18272646887509073520", "15375462 189 17385721396178119441", "15415430 112 17894915148027962563", "15536298 74 18262798591755400636", "16752209 62 17749656407856200381", "16945 1 18040990726887120389", "17804303 29 18409450279972903292", "18175812 5 18343299283969183260", "18186145 218 18340758265474364161", "19862831 5 16950004729452823158", "200 152 17060334111065751879", "20281475 54 18040991834661505195", "20645477 70 17632292359459606150", "20681677 155 18040439862586476712", "21267235 1 18186529821297133499", "23175994 123 17703793578954439344", "23402539 116 18260260815802030790", "23532345 42 18187354484570890689", "23557571 272 18335979882598025088", "23559900 14 18407757045404789004", "3286 77 17988925587126017906", "474 4 15937268848922400012", "5104073 3 18410853274111297248", "6049 1 18342452656032350576", "7495541 125 18342175583766065004", "77492 1 16660355970178722234", "9709674 26 18266174113980120507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34761, 10, -2 }, { 895, 10, -2 }, { 177, 10, -2 }, { 118, 10, -2 }, { 236, 10, -2 }, { 6, 10, -2 }, { 13, 10, -2 }, { -228, 10, -2 }, { -105, 10, -2 }, { -9, 10, -1 }, { 12, 10, -2 }, { 89, 10, -2 }, { 6, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 743713, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 19, 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 "2012.02.08" }, value ivec { 3, 90, 45, 30, 67, 55, 103, 12, 29, 10, 38, 24, 64, 73, 58, 81, 93, 63, 91, 5, 51, 20, 84, 104, 19, 49, 74, 15, 79, 76, 11, 80, 21, 46, 57, 35, 43, 17, 85, 16, 69, 88, 60, 77, 2, 40, 95, 54, 100, 56, 68, 102, 28, 34, 1, 9, 42, 7, 96, 33, 71, 86, 44, 26, 75, 70, 39, 53, 27, 8, 4, 98, 18, 36, 94, 14, 13, 101, 65, 83, 92, 52, 41, 6, 59, 31, 66, 32, 23, 50, 99, 72, 87, 62, 48, 89, 22, 82, 61, 97, 37, 25, 47, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "11 0.28", "12 0.28", "13 0.28", "14 -0.07", "15 0.05", "16 0.04", "17 0.46", "18 0.25", "19 0.44", "2 -0.68", "27 0.15", "29 0.4", "3 -0.68", "30 0.4", "33 0.4", "34 0.06", "35 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.53", "8 -0.7", "9 0.54" } }, { 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 { 36, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 donor", "3 5 6 16 cation", "3 7 8 19 cation", "5 1 9 10 11 12 rings", "5 5 6 14 15 16 rings", "7 7 8 14 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }