PC-Compounds ::= { { id { id cid 169068 }, 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 }, element { o, o, 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, 1, 2, 2, 3, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 4, 24, 4, 25, 4, 5, 11, 12, 7, 6, 13, 14, 8, 15, 16, 9, 17, 18, 10, 19, 20, 21, 22, 23, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -17228, 10, -4 }, { -15712, 10, -4 }, { -3498, 10, -4 }, { -16495, 10, -4 }, { 917, 10, -3 }, { 21776, 10, -4 }, { -28982, 10, -4 }, { 34708, 10, -4 }, { -31007, 10, -4 }, { 47268, 10, -4 }, { -368, 10, -3 }, { -2731, 10, -4 }, { 9705, 10, -4 }, { 883, 10, -3 }, { 21172, 10, -4 }, { 22176, 10, -4 }, { -28658, 10, -4 }, { -37888, 10, -4 }, { 35308, 10, -4 }, { 34444, 10, -4 }, { -40586, 10, -4 }, { -31128, 10, -4 }, { -2318, 10, -3 }, { -26509, 10, -4 }, { -24736, 10, -4 }, { 47197, 10, -4 }, { 56175, 10, -4 }, { 48063, 10, -4 } }, y { { 6548, 10, -4 }, { 16543, 10, -4 }, { -3649, 10, -4 }, { 4125, 10, -4 }, { 3803, 10, -4 }, { -4179, 10, -4 }, { -3532, 10, -4 }, { 2639, 10, -4 }, { -17172, 10, -4 }, { -5125, 10, -4 }, { -13283, 10, -4 }, { -5659, 10, -4 }, { 13621, 10, -4 }, { 5525, 10, -4 }, { -14105, 10, -4 }, { -5773, 10, -4 }, { -4664, 10, -4 }, { 2535, 10, -4 }, { 12623, 10, -4 }, { 4061, 10, -4 }, { -21411, 10, -4 }, { -1646, 10, -3 }, { -24218, 10, -4 }, { 8315, 10, -4 }, { 19963, 10, -4 }, { -15045, 10, -4 }, { 2, 10, -2 }, { -6396, 10, -4 } }, z { { 13747, 10, -4 }, { -7326, 10, -4 }, { -3109, 10, -4 }, { -291, 10, -4 }, { 1418, 10, -4 }, { -2039, 10, -4 }, { -5096, 10, -4 }, { 2488, 10, -4 }, { 1359, 10, -4 }, { -1152, 10, -4 }, { 2117, 10, -4 }, { -13869, 10, -4 }, { -3424, 10, -4 }, { 12239, 10, -4 }, { 2597, 10, -4 }, { -12886, 10, -4 }, { -16004, 10, -4 }, { -299, 10, -3 }, { -2007, 10, -4 }, { 13357, 10, -4 }, { -1829, 10, -4 }, { 12277, 10, -4 }, { -1594, 10, -4 }, { 16026, 10, -4 }, { -8467, 10, -4 }, { 3474, 10, -4 }, { 2323, 10, -4 }, { -11994, 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 "0002946C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 28132, 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 { 35606, 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 { "11062470 55 10953456323787374566", "12932764 1 18334013852796781632", "13024252 1 16226049977119795557", "14325111 11 18411980239570825126", "14577589 140 11386369231413978392", "177051 138 18411136969834103390", "187816 3 16732978743696006375", "190213 19 18131348601269011734", "1986462 14 18412547579012445694", "20211469 26 18271804652901596615", "20645464 45 9583522044331890665", "21061003 4 17561361820263136849", "22485316 2 18260260841930640722", "23380061 127 18260260833177065500", "23402539 116 17967806158804867590", "3248919 1 17703505489712119054" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 745, 10, -2 }, { 126, 10, -2 }, { 84, 10, -2 }, { 782, 10, -2 }, { 5, 10, -2 }, { -14, 10, -2 }, { 231, 10, -2 }, { 9, 10, -2 }, { -114, 10, -2 }, { 6, 10, -2 }, { -35, 10, -2 }, { -15, 10, -2 }, { 16, 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 { 348599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1256, 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 { 1, 36, 45, 28, 8, 55, 51, 15, 44, 50, 47, 21, 49, 11, 56, 16, 3, 52, 5, 40, 54, 58, 22, 61, 19, 39, 35, 29, 37, 41, 6, 48, 13, 12, 59, 25, 57, 46, 14, 53, 27, 9, 20, 34, 38, 33, 60, 42, 7, 24, 62, 17, 43, 18, 23, 10, 4, 26, 30, 31, 32, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.68", "2 -0.68", "24 0.4", "25 0.4", "4 0.56" } }, { 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 { 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 { "7", "1 1 acceptor", "1 1 donor", "1 10 hydrophobe", "1 2 acceptor", "1 2 donor", "1 9 hydrophobe", "4 3 5 6 8 hydrophobe" } } }, count { heavy-atom 10, 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 1 } } }