PC-Compounds ::= { { id { id cid 454 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9 }, aid2 { 9, 3, 4, 10, 11, 5, 12, 13, 6, 14, 15, 7, 16, 17, 8, 18, 19, 9, 20, 21, 22, 23, 24, 25 }, order { double, 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 }, conformers { { x { { 40917, 10, -4 }, { -1108, 10, -3 }, { 655, 10, -4 }, { -2448, 10, -3 }, { 14322, 10, -4 }, { -36226, 10, -4 }, { 26042, 10, -4 }, { -4956, 10, -3 }, { 3941, 10, -3 }, { -10308, 10, -4 }, { -10554, 10, -4 }, { -294, 10, -4 }, { 156, 10, -4 }, { -25073, 10, -4 }, { -25131, 10, -4 }, { 15017, 10, -4 }, { 15073, 10, -4 }, { -3577, 10, -3 }, { -35581, 10, -4 }, { 25427, 10, -4 }, { 25905, 10, -4 }, { -50465, 10, -4 }, { -57815, 10, -4 }, { -50665, 10, -4 }, { 48173, 10, -4 } }, y { { -10335, 10, -4 }, { -384, 10, -3 }, { 5983, 10, -4 }, { 3545, 10, -4 }, { -888, 10, -4 }, { -6234, 10, -4 }, { 8862, 10, -4 }, { 107, 10, -3 }, { 1836, 10, -4 }, { -10428, 10, -4 }, { -10203, 10, -4 }, { 12743, 10, -4 }, { 12224, 10, -4 }, { 9783, 10, -4 }, { 10271, 10, -4 }, { -6819, 10, -4 }, { -8015, 10, -4 }, { -12825, 10, -4 }, { -12602, 10, -4 }, { 14975, 10, -4 }, { 15562, 10, -4 }, { 7494, 10, -4 }, { -6113, 10, -4 }, { 7308, 10, -4 }, { 8541, 10, -4 } }, z { { -155, 10, -4 }, { -19, 10, -4 }, { 52, 10, -4 }, { -288, 10, -4 }, { 633, 10, -4 }, { -32, 10, -4 }, { -3, 10, -3 }, { 45, 10, -4 }, { -206, 10, -4 }, { -8751, 10, -4 }, { 8898, 10, -4 }, { 8641, 10, -4 }, { -8958, 10, -4 }, { -929, 10, -3 }, { 8353, 10, -4 }, { 984, 10, -3 }, { -7681, 10, -4 }, { -8779, 10, -4 }, { 8867, 10, -4 }, { -9097, 10, -4 }, { 8631, 10, -4 }, { 8863, 10, -4 }, { 215, 10, -4 }, { -8882, 10, -4 }, { -458, 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 "000001C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -2225, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2031, 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 { "11062470 55 9295291642288958373", "11987891 38 18411984667170794119", "12932764 1 16009295621509977001", "14123238 8 10519984868174236201", "14325111 11 18410575106143203136", "17834076 25 13623527957069869389", "190213 19 18260266369089281545", "20645477 70 18409730625980344398", "20719005 15 18410575089242895811", "20828058 21 15502372326938385575", "21119208 17 17894630361647024661", "22485316 2 18343298197247622062", "23402539 116 17275098419375347725", "42 15 18413671305170009598", "42788 4 18410292519012698861" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17935, 10, -2 }, { 991, 10, -2 }, { 9, 10, -1 }, { 61, 10, -2 }, { 27, 10, -1 }, { 3, 10, -2 }, { 0, 10, 0 }, { 108, 10, -2 }, { -6, 10, -2 }, { -41, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { -1, 10, -2 }, { 1, 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 { 315988, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1173, 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, 104, 10, 105, 78, 118, 4, 96, 24, 114, 58, 2, 116, 46, 17, 85, 21, 117, 35, 68, 111, 70, 82, 19, 106, 9, 108, 50, 100, 45, 3, 119, 25, 115, 59, 81, 76, 23, 63, 107, 8, 101, 91, 11, 33, 49, 94, 110, 26, 89, 7, 56, 98, 65, 103, 88, 112, 14, 18, 32, 77, 86, 99, 66, 13, 109, 84, 41, 73, 62, 97, 64, 113, 95, 54, 60, 71, 102, 20, 79, 90, 51, 36, 12, 87, 48, 34, 29, 61, 38, 43, 27, 39, 72, 80, 44, 57, 52, 31, 92, 69, 47, 42, 75, 40, 83, 53, 93, 16, 22, 30, 6, 37, 28, 5, 55, 67, 15, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.57", "25 0.06", "7 0.06", "9 0.45" } }, { 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 { 6, 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 { "4", "1 1 acceptor", "1 8 hydrophobe", "3 2 4 6 hydrophobe", "3 3 5 7 hydrophobe" } } }, count { heavy-atom 9, 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 2 } } }