PC-Compounds ::= { { id { id cid 23723847 }, 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 }, element { f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27 }, aid2 { 24, 15, 20, 13, 46, 6, 8, 11, 7, 9, 12, 7, 10, 28, 29, 30, 9, 31, 32, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 41, 42, 17, 18, 16, 19, 43, 21, 44, 22, 45, 20, 23, 25, 24, 47, 24, 48, 26, 49, 27, 50, 27, 51, 52 }, 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, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 28, parity any, 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 }, conformers { { x { { -80242, 10, -4 }, { 32247, 10, -4 }, { 15926, 10, -4 }, { -18874, 10, -4 }, { 51, 10, -2 }, { -5624, 10, -4 }, { 4716, 10, -4 }, { -18827, 10, -4 }, { -8155, 10, -4 }, { -884, 10, -4 }, { -29556, 10, -4 }, { 15156, 10, -4 }, { 12041, 10, -4 }, { -43137, 10, -4 }, { 28867, 10, -4 }, { 38535, 10, -4 }, { -48515, 10, -4 }, { -50079, 10, -4 }, { 49172, 10, -4 }, { 4481, 10, -3 }, { -61094, 10, -4 }, { -62658, 10, -4 }, { 61984, 10, -4 }, { -68165, 10, -4 }, { 52365, 10, -4 }, { 69819, 10, -4 }, { 65072, 10, -4 }, { -6245, 10, -4 }, { 14445, 10, -4 }, { 1875, 10, -4 }, { -28206, 10, -4 }, { -17266, 10, -4 }, { -10985, 10, -4 }, { -7953, 10, -4 }, { -834, 10, -3 }, { 446, 10, -4 }, { -29317, 10, -4 }, { -28374, 10, -4 }, { 15703, 10, -4 }, { 12542, 10, -4 }, { 10903, 10, -4 }, { 20332, 10, -4 }, { 38215, 10, -4 }, { -43198, 10, -4 }, { -45874, 10, -4 }, { 8963, 10, -4 }, { -65397, 10, -4 }, { -68164, 10, -4 }, { 65807, 10, -4 }, { 48608, 10, -4 }, { 79743, 10, -4 }, { 71373, 10, -4 } }, y { { -1113, 10, -3 }, { -4475, 10, -4 }, { 36088, 10, -4 }, { 2563, 10, -4 }, { -10416, 10, -4 }, { 8064, 10, -4 }, { -3399, 10, -4 }, { -4868, 10, -4 }, { -15866, 10, -4 }, { 19643, 10, -4 }, { 12495, 10, -4 }, { -21024, 10, -4 }, { 25625, 10, -4 }, { 6173, 10, -4 }, { -15709, 10, -4 }, { -20149, 10, -4 }, { 4493, 10, -4 }, { 211, 10, -3 }, { -10836, 10, -4 }, { -1405, 10, -4 }, { -1371, 10, -4 }, { -3752, 10, -4 }, { -9337, 10, -4 }, { -5493, 10, -4 }, { 9548, 10, -4 }, { 1586, 10, -4 }, { 10843, 10, -4 }, { 11814, 10, -4 }, { 446, 10, -4 }, { -10504, 10, -4 }, { -10242, 10, -4 }, { 1803, 10, -4 }, { -23667, 10, -4 }, { -20535, 10, -4 }, { 27668, 10, -4 }, { 16475, 10, -4 }, { 18012, 10, -4 }, { 20041, 10, -4 }, { -2576, 10, -3 }, { -28862, 10, -4 }, { 29749, 10, -4 }, { 18552, 10, -4 }, { -28913, 10, -4 }, { 7784, 10, -4 }, { 3396, 10, -4 }, { 42872, 10, -4 }, { -2701, 10, -4 }, { -6971, 10, -4 }, { -16452, 10, -4 }, { 16691, 10, -4 }, { 2862, 10, -4 }, { 19218, 10, -4 } }, z { { 1417, 10, -4 }, { 8619, 10, -4 }, { 5246, 10, -4 }, { -3941, 10, -4 }, { 5467, 10, -4 }, { -733, 10, -3 }, { -7432, 10, -4 }, { 8698, 10, -4 }, { 864, 10, -3 }, { 1611, 10, -4 }, { -423, 10, -3 }, { 5314, 10, -4 }, { -3547, 10, -4 }, { -2721, 10, -4 }, { 2082, 10, -4 }, { -6248, 10, -4 }, { 9962, 10, -4 }, { -14029, 10, -4 }, { -4924, 10, -4 }, { 4325, 10, -4 }, { 11365, 10, -4 }, { -12626, 10, -4 }, { -10513, 10, -4 }, { 71, 10, -4 }, { 8473, 10, -4 }, { -6539, 10, -4 }, { 2789, 10, -4 }, { -1764, 10, -3 }, { -10539, 10, -4 }, { -1535, 10, -3 }, { 10313, 10, -4 }, { 17271, 10, -4 }, { 1437, 10, -4 }, { 18564, 10, -4 }, { 1915, 10, -4 }, { 12027, 10, -4 }, { -13723, 10, -4 }, { 3652, 10, -4 }, { 15196, 10, -4 }, { -1918, 10, -4 }, { -13622, 10, -4 }, { -3605, 10, -4 }, { -12562, 10, -4 }, { 18847, 10, -4 }, { -23962, 10, -4 }, { 5017, 10, -4 }, { 21246, 10, -4 }, { -21416, 10, -4 }, { -1777, 10, -3 }, { 15702, 10, -4 }, { -10787, 10, -4 }, { 5682, 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 "0169FF4700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 623392, 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 { 45779, 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 { "10 15 17458344169652925944", "10299344 5 17132114637006300543", "11646440 116 18410862057646730976", "12011746 2 18407759231432314232", "12166972 35 17917993892763344361", "12236239 1 17561365071495396361", "12516196 113 18411700971743210861", "12596602 18 17775287144864946593", "12717326 120 16662342938689541155", "12730499 353 18412829054248268534", "12838862 33 18336249237741827272", "13402501 40 18335138700616192632", "13533116 47 18060135487748689800", "1361 2 18272369767624452646", "13899415 154 18412829088222670736", "14170010 4 18411417340803869361", "14787075 74 18260266308949079496", "14840074 17 18131909351645413717", "14849402 71 18341899648876108889", "14856354 85 16415476078321111445", "14955137 171 17988925586862514061", "15183329 4 8646770014545230507", "15419008 47 17894625964018038301", "15849732 13 18131633391670363997", "15927050 60 17837491117843434996", "16728300 4 12534248286309251260", "20511986 3 13334735768972866601", "21049683 271 18260553354652192421", "21150785 3 18201719565422957215", "21365058 27 17489871544308863055", "21521721 280 18413671322355446210", "21774942 28 13407340838672517039", "221357 26 18201442433670597372", "23035841 295 16128372671096116663", "23516275 137 16772976743042569159", "23522609 53 17131290024412016177", "23559900 14 17749392602844534653", "23569943 247 18054234223790050547", "24771750 20 17899711329423169100", "2747138 104 18335991925654674681", "34797466 226 17846784009626886590", "4325135 7 18411418410445833647", "437795 51 18336263535081157836", "5207 217 18040716961107810479", "53794403 172 18189338047151803788" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52667, 10, -2 }, { 1957, 10, -2 }, { 227, 10, -2 }, { 112, 10, -2 }, { 1021, 10, -2 }, { 141, 10, -2 }, { 8, 10, -2 }, { -305, 10, -2 }, { 2, 10, 0 }, { -204, 10, -2 }, { -24, 10, -2 }, { 61, 10, -2 }, { -9, 10, -2 }, { 73, 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 { 1137767, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2909, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 235, 160, 132, 202, 23, 237, 98, 73, 124, 168, 242, 85, 92, 176, 139, 208, 126, 210, 25, 120, 43, 72, 243, 238, 194, 234, 206, 96, 99, 113, 201, 189, 127, 94, 135, 114, 221, 195, 50, 167, 159, 232, 198, 224, 129, 121, 125, 222, 20, 100, 49, 182, 74, 105, 104, 79, 223, 76, 34, 107, 37, 213, 205, 71, 212, 147, 209, 46, 244, 116, 233, 93, 95, 145, 228, 108, 26, 45, 123, 214, 75, 136, 192, 38, 150, 128, 163, 204, 178, 63, 172, 21, 157, 47, 106, 183, 39, 165, 141, 166, 33, 217, 179, 191, 103, 155, 175, 65, 97, 130, 89, 42, 181, 207, 111, 87, 40, 66, 81, 151, 148, 36, 149, 30, 164, 231, 236, 215, 138, 220, 152, 117, 101, 68, 70, 86, 134, 78, 180, 226, 219, 110, 102, 88, 153, 83, 239, 137, 161, 118, 241, 171, 109, 187, 112, 193, 82, 35, 174, 143, 211, 154, 15, 144, 185, 22, 197, 158, 169, 216, 14, 190, 131, 146, 60, 32, 7, 122, 218, 184, 11, 196, 52, 17, 4, 51, 91, 27, 227, 156, 5, 170, 12, 225, 48, 44, 162, 200, 24, 133, 230, 62, 84, 31, 203, 55, 41, 229, 67, 9, 119, 77, 173, 8, 186, 57, 58, 28, 2, 6, 188, 64, 29, 140, 13, 142, 18, 61, 245, 177, 3, 54, 80, 10, 199, 19, 16, 53, 115, 90, 56, 69, 240, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "11 0.41", "12 0.45", "13 0.28", "14 -0.14", "15 -0.04", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.28", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.19", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.68", "4 -0.81", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 72, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 5 cation", "5 2 15 16 19 20 rings", "6 14 17 18 21 22 24 rings", "6 19 20 23 25 26 27 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }