PC-Compounds ::= { { id { id cid 2473636 }, 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 }, element { s, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19, 19, 22, 23 }, aid2 { 12, 18, 14, 20, 17, 22, 15, 20, 21, 10, 10, 12, 15, 24, 22, 21, 31, 32, 13, 16, 21, 15, 25, 26, 18, 27, 19, 20, 28, 23, 29, 23, 30 }, order { single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -39222, 10, -4 }, { 9192, 10, -4 }, { 43965, 10, -4 }, { -12313, 10, -4 }, { 1989, 10, -3 }, { -45797, 10, -4 }, { 76662, 10, -4 }, { 68758, 10, -4 }, { -26991, 10, -4 }, { 66862, 10, -4 }, { -68096, 10, -4 }, { -39479, 10, -4 }, { -51996, 10, -4 }, { -3408, 10, -4 }, { -14641, 10, -4 }, { -61908, 10, -4 }, { 32712, 10, -4 }, { -56337, 10, -4 }, { 3443, 10, -3 }, { 20135, 10, -4 }, { -54734, 10, -4 }, { 53832, 10, -4 }, { 48485, 10, -4 }, { -27211, 10, -4 }, { -4426, 10, -4 }, { -4387, 10, -4 }, { -72631, 10, -4 }, { -61497, 10, -4 }, { 26935, 10, -4 }, { 53972, 10, -4 }, { -75921, 10, -4 }, { -70484, 10, -4 } }, y { { -21439, 10, -4 }, { -722, 10, -4 }, { 6674, 10, -4 }, { -16606, 10, -4 }, { 19663, 10, -4 }, { 23666, 10, -4 }, { -5662, 10, -4 }, { 14864, 10, -4 }, { 1821, 10, -4 }, { 2348, 10, -4 }, { 18944, 10, -4 }, { -4443, 10, -4 }, { 851, 10, -4 }, { 5647, 10, -4 }, { -4565, 10, -4 }, { -9383, 10, -4 }, { -437, 10, -4 }, { -21982, 10, -4 }, { -13679, 10, -4 }, { 7454, 10, -4 }, { 14993, 10, -4 }, { -2668, 10, -4 }, { -15341, 10, -4 }, { 11989, 10, -4 }, { 11946, 10, -4 }, { 11811, 10, -4 }, { -7936, 10, -4 }, { -3148, 10, -3 }, { -21462, 10, -4 }, { -24654, 10, -4 }, { 12503, 10, -4 }, { 28808, 10, -4 } }, z { { 36, 10, -4 }, { 97, 10, -4 }, { 35, 10, -4 }, { 138, 10, -4 }, { 217, 10, -4 }, { -228, 10, -4 }, { -163, 10, -4 }, { -2, 10, -4 }, { 77, 10, -4 }, { -77, 10, -4 }, { -117, 10, -4 }, { 25, 10, -4 }, { -35, 10, -4 }, { 176, 10, -4 }, { 131, 10, -4 }, { -73, 10, -4 }, { 25, 10, -4 }, { -4, 10, -3 }, { -78, 10, -4 }, { 128, 10, -4 }, { -55, 10, -4 }, { -72, 10, -4 }, { -144, 10, -4 }, { 74, 10, -4 }, { -8741, 10, -4 }, { 9191, 10, -4 }, { -123, 10, -4 }, { -58, 10, -4 }, { -105, 10, -4 }, { -231, 10, -4 }, { -59, 10, -4 }, { -212, 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 "0025BEA400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 471118, 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 { 5592, 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 { "100830 39 18337671919451142533", "10299344 5 18186803582438539062", "10595046 47 18336265755563081423", "10835480 77 18342452655747721880", "11315181 36 18187365459071928231", "11524674 6 16917349264114995935", "11719270 70 18202280282774483334", "12091667 2 18335422378858339683", "12107183 9 17831575380134366739", "12236239 1 18335420162354489074", "12516196 113 18272932739273840624", "13073987 5 18408322172606208811", "13167823 11 18409445921135414531", "13533116 47 13829863370332840254", "13885169 127 18410855447543979248", "14251732 16 18411699919834951952", "14251764 18 18333168375151282143", "14933364 13 18411982468152585992", "15021287 119 17675929811096952621", "15183329 4 18408037399189281075", "15461852 350 17561075934967040693", "17093844 174 18408601470482555577", "17844677 252 18339085981577260929", "19489759 90 18410293619025460699", "21236236 1 18410855465277716935", "21267235 1 18335987562374232867", "21279426 13 18339926987502643415", "21315763 28 18409729582192060302", "23081809 10 17967253109035893462", "23402539 116 18413666911919612941", "23522609 53 17896625945266633612", "23536379 177 18408885131001644274", "23559900 14 18343013415547241425", "3004659 81 18333449855082297608", "335352 9 18411133629093475813", "4073 2 18041565840246219522", "4214541 1 18410855460903621793", "444735 82 18338797948771759856", "4463277 17 18410573989947688788", "559249 180 18411417306860894763", "6327066 14 18044648704133126309", "6328613 192 18335987540366834868", "7226269 152 18131072606676060473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42115, 10, -2 }, { 2134, 10, -2 }, { 216, 10, -2 }, { 58, 10, -2 }, { 1488, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { 145, 10, -2 }, { -13, 10, -2 }, { -303, 10, -2 }, { 0, 10, 0 }, { -8, 10, -2 }, { -4, 10, -2 }, { 3, 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 { 893542, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2358, 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, 189, 237, 86, 225, 104, 93, 182, 264, 243, 79, 222, 126, 233, 98, 196, 109, 160, 255, 261, 11, 241, 117, 23, 215, 175, 138, 122, 71, 235, 24, 156, 124, 251, 193, 21, 89, 186, 92, 125, 207, 183, 66, 231, 36, 236, 226, 151, 133, 181, 41, 15, 57, 132, 265, 164, 25, 174, 221, 245, 232, 218, 50, 129, 173, 171, 144, 252, 192, 254, 159, 227, 198, 154, 55, 3, 209, 80, 185, 100, 7, 59, 195, 197, 114, 260, 102, 145, 166, 187, 211, 116, 22, 201, 167, 157, 139, 190, 94, 253, 20, 60, 263, 256, 148, 6, 42, 146, 169, 35, 118, 230, 229, 46, 202, 168, 56, 143, 262, 82, 200, 184, 130, 165, 141, 136, 238, 178, 90, 19, 10, 214, 240, 170, 52, 131, 113, 108, 172, 91, 61, 158, 44, 259, 152, 150, 53, 140, 204, 63, 88, 266, 106, 258, 149, 96, 120, 111, 2, 39, 128, 210, 29, 72, 155, 27, 4, 203, 219, 179, 68, 9, 250, 223, 38, 137, 216, 110, 162, 8, 224, 147, 212, 84, 220, 14, 105, 17, 191, 142, 81, 242, 249, 188, 74, 180, 228, 75, 30, 127, 119, 37, 194, 18, 205, 85, 134, 135, 208, 32, 26, 16, 47, 103, 199, 161, 248, 51, 77, 58, 78, 65, 97, 28, 64, 54, 153, 217, 70, 83, 107, 31, 99, 234, 176, 13, 239, 73, 163, 121, 5, 87, 49, 177, 62, 40, 112, 257, 76, 244, 69, 213, 115, 247, 95, 246, 43, 206, 12, 45, 101, 34, 267, 67, 33, 123, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 0.96", "11 -0.8", "12 0.1", "13 -0.09", "14 0.34", "15 0.57", "16 -0.15", "17 0.05", "18 -0.11", "19 -0.15", "2 -0.43", "20 0.81", "21 0.72", "22 0.22", "23 -0.15", "24 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.28", "30 0.15", "31 0.37", "32 0.37", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.49" } }, { 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 { 8, 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 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 9 donor", "5 1 12 13 16 18 rings", "5 3 17 19 22 23 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 7 } } }