PC-Compounds ::= { { id { id cid 12788255 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, c, c, c, c, c, c, 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, h, h, h, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 6, 51, 14, 58, 4, 5, 10, 26, 6, 27, 28, 7, 29, 30, 8, 31, 8, 32, 33, 34, 35, 11, 12, 17, 18, 14, 15, 13, 36, 37, 16, 19, 20, 38, 39, 16, 19, 40, 47, 41, 42, 43, 44, 45, 46, 48, 21, 49, 50, 22, 52, 53, 23, 54, 55, 24, 56, 57, 25, 59, 60, 61, 62, 63 }, 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, double, single, single, single, single, double, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 10, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 4, below 31, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 71835, 10, -4 }, { 20668, 10, -4 }, { 35246, 10, -4 }, { 48718, 10, -4 }, { 31806, 10, -4 }, { 59898, 10, -4 }, { 43045, 10, -4 }, { 56398, 10, -4 }, { -764, 10, -3 }, { 24104, 10, -4 }, { -2097, 10, -3 }, { 3653, 10, -4 }, { -26814, 10, -4 }, { 17374, 10, -4 }, { 2061, 10, -3 }, { 7148, 10, -4 }, { -3484, 10, -4 }, { -10333, 10, -4 }, { 10384, 10, -4 }, { -40306, 10, -4 }, { -46498, 10, -4 }, { -60391, 10, -4 }, { -66823, 10, -4 }, { -80858, 10, -4 }, { -86768, 10, -4 }, { 36587, 10, -4 }, { 48145, 10, -4 }, { 51374, 10, -4 }, { 29986, 10, -4 }, { 22535, 10, -4 }, { 61739, 10, -4 }, { 43901, 10, -4 }, { 4056, 10, -3 }, { 64353, 10, -4 }, { 56097, 10, -4 }, { -28468, 10, -4 }, { -19666, 10, -4 }, { -19885, 10, -4 }, { -28306, 10, -4 }, { 25709, 10, -4 }, { -2345, 10, -4 }, { 6063, 10, -4 }, { -10994, 10, -4 }, { -12895, 10, -4 }, { -1628, 10, -4 }, { -18679, 10, -4 }, { 2001, 10, -4 }, { 8095, 10, -4 }, { -39081, 10, -4 }, { -47303, 10, -4 }, { 78839, 10, -4 }, { -47162, 10, -4 }, { -3969, 10, -3 }, { -67079, 10, -4 }, { -59718, 10, -4 }, { -67288, 10, -4 }, { -60351, 10, -4 }, { 14957, 10, -4 }, { -87417, 10, -4 }, { -80491, 10, -4 }, { -96801, 10, -4 }, { -87547, 10, -4 }, { -80587, 10, -4 } }, y { { -9104, 10, -4 }, { 1662, 10, -4 }, { -9472, 10, -4 }, { -4068, 10, -4 }, { -22868, 10, -4 }, { -14338, 10, -4 }, { -33074, 10, -4 }, { -27624, 10, -4 }, { 29683, 10, -4 }, { 706, 10, -4 }, { 24694, 10, -4 }, { 19379, 10, -4 }, { 11923, 10, -4 }, { 5748, 10, -4 }, { 4999, 10, -4 }, { 15086, 10, -4 }, { 42792, 10, -4 }, { 33424, 10, -4 }, { 14336, 10, -4 }, { 8415, 10, -4 }, { -4437, 10, -4 }, { -802, 10, -3 }, { -20565, 10, -4 }, { -2335, 10, -3 }, { -35925, 10, -4 }, { -11634, 10, -4 }, { -1234, 10, -4 }, { 517, 10, -3 }, { -21473, 10, -4 }, { -26935, 10, -4 }, { -15903, 10, -4 }, { -3579, 10, -3 }, { -42249, 10, -4 }, { -34935, 10, -4 }, { -26314, 10, -4 }, { 32682, 10, -4 }, { 23063, 10, -4 }, { 3546, 10, -4 }, { 13206, 10, -4 }, { 1218, 10, -4 }, { 41449, 10, -4 }, { 46555, 10, -4 }, { 50642, 10, -4 }, { 24765, 10, -4 }, { 38301, 10, -4 }, { 40499, 10, -4 }, { 18948, 10, -4 }, { 1735, 10, -3 }, { 7337, 10, -4 }, { 16714, 10, -4 }, { -1573, 10, -3 }, { -3545, 10, -4 }, { -12806, 10, -4 }, { 504, 10, -4 }, { -9235, 10, -4 }, { -19463, 10, -4 }, { -29186, 10, -4 }, { 6208, 10, -4 }, { -14835, 10, -4 }, { -24511, 10, -4 }, { -37745, 10, -4 }, { -34952, 10, -4 }, { -44678, 10, -4 } }, z { { 5262, 10, -4 }, { -2581, 10, -3 }, { -3739, 10, -4 }, { 1329, 10, -4 }, { 3016, 10, -4 }, { -465, 10, -4 }, { 1274, 10, -4 }, { 6217, 10, -4 }, { 3091, 10, -4 }, { -211, 10, -3 }, { -3336, 10, -4 }, { 1239, 10, -4 }, { 29, 10, -2 }, { -13238, 10, -4 }, { 10693, 10, -4 }, { -11564, 10, -4 }, { -4043, 10, -4 }, { 17864, 10, -4 }, { 12367, 10, -4 }, { -3444, 10, -4 }, { 2129, 10, -4 }, { -3254, 10, -4 }, { 2732, 10, -4 }, { -2651, 10, -4 }, { 3539, 10, -4 }, { -14419, 10, -4 }, { 11922, 10, -4 }, { -3981, 10, -4 }, { 13746, 10, -4 }, { -1214, 10, -4 }, { -1116, 10, -3 }, { -932, 10, -3 }, { 6726, 10, -4 }, { 4335, 10, -4 }, { 17114, 10, -4 }, { -2469, 10, -4 }, { -14109, 10, -4 }, { 1533, 10, -4 }, { 13666, 10, -4 }, { 19509, 10, -4 }, { -14857, 10, -4 }, { -177, 10, -4 }, { -2566, 10, -4 }, { 24052, 10, -4 }, { 2242, 10, -3 }, { 18632, 10, -4 }, { -20317, 10, -4 }, { 22526, 10, -4 }, { -14291, 10, -4 }, { -1856, 10, -4 }, { 3997, 10, -4 }, { 13047, 10, -4 }, { 13, 10, -3 }, { -1511, 10, -4 }, { -14139, 10, -4 }, { 13637, 10, -4 }, { 701, 10, -4 }, { -32237, 10, -4 }, { -506, 10, -4 }, { -13543, 10, -4 }, { -436, 10, -4 }, { 14415, 10, -4 }, { 1302, 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 "00C3221F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 504555, 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 { 35521, 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 { "10319688 140 18192152814066942365", "11497681 19 18264491698735649582", "117089 54 18410018732524151891", "11796584 16 18121496851939496996", "11828532 37 17970357125510691595", "12166972 35 18113901576434314471", "12633257 1 16271631352366916157", "12758862 65 17988930014900411331", "13533116 47 18055075617711727593", "13583140 156 17911502209284521316", "13631057 29 18338517439591965416", "13955234 65 17982732176083551217", "14347329 18 8430308022403155487", "15019793 15 17762902465614738427", "15510800 12 18187086208809669635", "19438510 23 8827454380336780507", "20165401 70 18126282176876404871", "20775438 99 17831568044642039395", "21223535 225 15213578941078446421", "21344244 78 16414928543089978193", "23559900 14 18266446616992397656", "23569914 2 11069649886201379958", "2838139 119 8502074262971019809", "439807 62 18335140912877881959", "5104073 3 17841421537284619538", "5718773 13 18410009944967816371", "58260988 521 17418096495084177742", "59682541 52 15068612786409855203", "7970288 3 18410009936314688699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50275, 10, -2 }, { 1944, 10, -2 }, { 495, 10, -2 }, { 125, 10, -2 }, { 3256, 10, -2 }, { 123, 10, -2 }, { 32, 10, -2 }, { -322, 10, -1 }, { -152, 10, -2 }, { 331, 10, -2 }, { -95, 10, -2 }, { -65, 10, -2 }, { 65, 10, -2 }, { -39, 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 { 1008549, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 295, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 48, 23, 73, 71, 78, 67, 37, 104, 42, 44, 99, 93, 46, 13, 68, 19, 94, 109, 76, 88, 97, 108, 17, 38, 115, 118, 110, 98, 47, 20, 117, 29, 103, 113, 77, 41, 105, 95, 31, 75, 32, 119, 58, 14, 90, 82, 92, 111, 112, 39, 26, 101, 16, 12, 89, 107, 49, 51, 66, 70, 50, 52, 55, 84, 43, 18, 96, 28, 56, 91, 86, 106, 85, 100, 57, 54, 65, 63, 45, 30, 24, 79, 72, 87, 59, 61, 25, 60, 116, 83, 8, 69, 33, 5, 21, 80, 34, 3, 10, 40, 22, 114, 6, 81, 27, 2, 74, 15, 35, 102, 9, 11, 53, 64, 4, 7, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "10 -0.14", "12 -0.14", "14 0.08", "15 -0.15", "16 -0.15", "19 -0.15", "2 -0.53", "3 0.14", "40 0.15", "47 0.15", "48 0.15", "51 0.4", "58 0.45", "6 0.28", "9 0.14" } }, { 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 { 102, 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 1 donor", "1 2 donor", "1 25 hydrophobe", "3 9 17 18 hydrophobe", "6 10 12 14 15 16 19 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 25, 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 3 } } }