PC-Compounds ::= { { id { id cid 56589089 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 13, 17, 58, 23, 30, 23, 8, 13, 14, 9, 22, 23, 12, 19, 50, 10, 12, 40, 10, 11, 41, 42, 43, 13, 17, 44, 15, 16, 45, 46, 16, 18, 47, 48, 20, 49, 19, 21, 24, 51, 52, 53, 25, 27, 54, 55, 56, 26, 57, 26, 59, 60, 28, 29, 31, 61, 32, 62, 33, 63, 64, 34, 65, 34, 66, 35, 36, 67, 37, 68, 38, 69, 39, 70, 39, 71, 72 }, order { double, 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, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 12, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 10, bottom 11, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 13, bottom 17, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 20, bottom 11, below 49, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -7139, 10, -4 }, { -35475, 10, -4 }, { -45709, 10, -4 }, { -42752, 10, -4 }, { 663, 10, -3 }, { -25785, 10, -4 }, { 24788, 10, -4 }, { 8904, 10, -4 }, { -16427, 10, -4 }, { -3826, 10, -4 }, { -13098, 10, -4 }, { 20989, 10, -4 }, { -4414, 10, -4 }, { 14404, 10, -4 }, { 30502, 10, -4 }, { 29241, 10, -4 }, { -25586, 10, -4 }, { 40418, 10, -4 }, { 36579, 10, -4 }, { -22556, 10, -4 }, { 52326, 10, -4 }, { -21326, 10, -4 }, { -38466, 10, -4 }, { 44089, 10, -4 }, { 59919, 10, -4 }, { 55844, 10, -4 }, { 56597, 10, -4 }, { 64954, 10, -4 }, { 52368, 10, -4 }, { -58798, 10, -4 }, { 69081, 10, -4 }, { 56495, 10, -4 }, { -65262, 10, -4 }, { 64852, 10, -4 }, { -72873, 10, -4 }, { -63658, 10, -4 }, { -78882, 10, -4 }, { -69666, 10, -4 }, { -77279, 10, -4 }, { 11008, 10, -4 }, { -21034, 10, -4 }, { -4798, 10, -4 }, { -2836, 10, -4 }, { -7079, 10, -4 }, { 9719, 10, -4 }, { 1339, 10, -3 }, { 34365, 10, -4 }, { 33667, 10, -4 }, { -29946, 10, -4 }, { 19746, 10, -4 }, { -18886, 10, -4 }, { -317, 10, -2 }, { -1515, 10, -3 }, { -11025, 10, -4 }, { -27201, 10, -4 }, { -23123, 10, -4 }, { 4094, 10, -3 }, { -32188, 10, -4 }, { 6913, 10, -3 }, { 61894, 10, -4 }, { 68335, 10, -4 }, { 45844, 10, -4 }, { -64823, 10, -4 }, { -58055, 10, -4 }, { 75584, 10, -4 }, { 53197, 10, -4 }, { 68062, 10, -4 }, { -74177, 10, -4 }, { -57734, 10, -4 }, { -84804, 10, -4 }, { -68413, 10, -4 }, { -81955, 10, -4 } }, y { { -21288, 10, -4 }, { -36423, 10, -4 }, { 3022, 10, -4 }, { -14414, 10, -4 }, { -14843, 10, -4 }, { -857, 10, -3 }, { -5919, 10, -4 }, { -16128, 10, -4 }, { -18793, 10, -4 }, { -12182, 10, -4 }, { -28535, 10, -4 }, { -8448, 10, -4 }, { -21339, 10, -4 }, { -524, 10, -3 }, { -3078, 10, -4 }, { -4448, 10, -4 }, { -34669, 10, -4 }, { 3143, 10, -4 }, { 1232, 10, -4 }, { -48045, 10, -4 }, { 10194, 10, -4 }, { 297, 10, -4 }, { -7256, 10, -4 }, { 6065, 10, -4 }, { 15088, 10, -4 }, { 13045, 10, -4 }, { 12474, 10, -4 }, { 327, 10, -3 }, { 23886, 10, -4 }, { 5096, 10, -4 }, { 5476, 10, -4 }, { 26094, 10, -4 }, { 1665, 10, -3 }, { 16888, 10, -4 }, { 14437, 10, -4 }, { 29605, 10, -4 }, { 25179, 10, -4 }, { 40347, 10, -4 }, { 38134, 10, -4 }, { -26747, 10, -4 }, { -24527, 10, -4 }, { -1269, 10, -4 }, { -15496, 10, -4 }, { -36719, 10, -4 }, { 457, 10, -3 }, { -7691, 10, -4 }, { -13607, 10, -4 }, { 3931, 10, -4 }, { -28004, 10, -4 }, { -8819, 10, -4 }, { -553, 10, -2 }, { -52331, 10, -4 }, { -47131, 10, -4 }, { 3523, 10, -4 }, { 9532, 10, -4 }, { -439, 10, -3 }, { 4469, 10, -4 }, { -43041, 10, -4 }, { 20584, 10, -4 }, { 16931, 10, -4 }, { -5683, 10, -4 }, { 31158, 10, -4 }, { -398, 10, -3 }, { 7169, 10, -4 }, { -1692, 10, -4 }, { 34975, 10, -4 }, { 18604, 10, -4 }, { 4392, 10, -4 }, { 31459, 10, -4 }, { 23457, 10, -4 }, { 50436, 10, -4 }, { 46499, 10, -4 } }, z { { 25502, 10, -4 }, { -577, 10, -4 }, { -4625, 10, -4 }, { -19105, 10, -4 }, { 7778, 10, -4 }, { -4169, 10, -4 }, { -23901, 10, -4 }, { -685, 10, -3 }, { -8385, 10, -4 }, { -14385, 10, -4 }, { 3149, 10, -4 }, { -11015, 10, -4 }, { 13511, 10, -4 }, { 1588, 10, -3 }, { -2624, 10, -4 }, { 12088, 10, -4 }, { 9486, 10, -4 }, { -10671, 10, -4 }, { -23986, 10, -4 }, { 15998, 10, -4 }, { -8002, 10, -4 }, { 6547, 10, -4 }, { -10069, 10, -4 }, { -34761, 10, -4 }, { -18691, 10, -4 }, { -31856, 10, -4 }, { 5594, 10, -4 }, { 11918, 10, -4 }, { 1241, 10, -3 }, { -10061, 10, -4 }, { 25057, 10, -4 }, { 2555, 10, -3 }, { -2998, 10, -4 }, { 31873, 10, -4 }, { 848, 10, -3 }, { -7912, 10, -4 }, { 15043, 10, -4 }, { -1349, 10, -4 }, { 10129, 10, -4 }, { -871, 10, -3 }, { -16525, 10, -4 }, { -15056, 10, -4 }, { -24818, 10, -4 }, { -1038, 10, -4 }, { 14423, 10, -4 }, { 26508, 10, -4 }, { 15265, 10, -4 }, { 17484, 10, -4 }, { 17004, 10, -4 }, { -32167, 10, -4 }, { 8651, 10, -4 }, { 20247, 10, -4 }, { 23993, 10, -4 }, { 5286, 10, -4 }, { 6571, 10, -4 }, { 16231, 10, -4 }, { -45019, 10, -4 }, { -6901, 10, -4 }, { -16855, 10, -4 }, { -40008, 10, -4 }, { 6752, 10, -4 }, { 7631, 10, -4 }, { -8763, 10, -4 }, { -20809, 10, -4 }, { 29984, 10, -4 }, { 30859, 10, -4 }, { 42105, 10, -4 }, { 12417, 10, -4 }, { -16832, 10, -4 }, { 23983, 10, -4 }, { -5172, 10, -4 }, { 1524, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F7B2100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 114927, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61104, 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 { "10055352 69 18130516250326172297", "10622 236 13110694787150862205", "11007060 377 18343023311795151219", "11135609 201 18411696553382244035", "11475781 23 17989486316491949164", "12107183 9 16806144641376179710", "12120059 20 10951181481194806100", "12539747 72 18342450474173308931", "13512321 179 18114185272353346188", "13627167 48 17560242406422329409", "14190465 44 18408323306413933649", "14294032 229 18116170998578410587", "14747281 78 17917993845739964059", "15082195 135 16200149893874038024", "15238133 3 18261109703683302636", "15776043 110 16226036774675703532", "16126227 98 18261407654413036653", "16989378 47 11743545626884360429", "16994733 274 18342458111025931897", "19304144 158 17130693058554908892", "19304671 126 17489307439067026593", "19438510 23 18412539895326587243", "21033648 29 18335990800626248855", "21223535 225 18272641355860767197", "21424621 283 18410858733547330105", "21781055 127 18334301925370779708", "21814621 53 18273221897567807718", "22033318 11 17095528387317968476", "23522609 53 17313964037887284678", "23569914 152 17127349190122993326", "249057 25 17532643731918847206", "44249763 50 18131626799101559597", "44880568 143 17846497079693998413", "5104073 3 16951121923692876898", "5372103 7 17274528919612982144", "6058803 2 16952822928342874142", "6376802 90 17631728399603944878", "9555976 147 18042393806814343546", "9831232 110 11314300646702731688" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76418, 10, -2 }, { 2258, 10, -2 }, { 458, 10, -2 }, { 31, 10, -1 }, { 2042, 10, -2 }, { 178, 10, -2 }, { -61, 10, -2 }, { -3003, 10, -2 }, { 494, 10, -2 }, { 999, 10, -2 }, { 251, 10, -2 }, { -717, 10, -2 }, { -88, 10, -2 }, { 86, 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 { 1687703, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4061, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 47, 29, 41, 58, 63, 53, 48, 21, 34, 52, 12, 64, 20, 7, 39, 61, 44, 43, 55, 8, 32, 4, 59, 36, 49, 62, 60, 27, 54, 15, 2, 10, 5, 56, 16, 42, 13, 24, 33, 17, 50, 31, 45, 40, 18, 23, 25, 14, 9, 37, 6, 57, 22, 28, 11, 19, 51, 38, 26, 30, 3, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.57", "11 0.06", "12 -0.33", "13 0.57", "14 0.3", "15 -0.18", "16 0.18", "17 0.28", "19 -0.15", "2 -0.68", "22 0.3", "23 0.78", "24 -0.15", "25 -0.15", "26 -0.15", "28 -0.15", "29 -0.15", "3 -0.43", "30 0.42", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "5 -0.66", "50 0.27", "57 0.15", "58 0.4", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.03", "70 0.15", "71 0.15", "72 0.15", "8 0.48", "9 0.3" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 7 cation", "1 7 donor", "5 7 12 15 18 19 rings", "6 18 19 21 24 25 26 rings", "6 27 28 29 31 32 34 rings", "6 33 35 36 37 38 39 rings", "6 5 8 12 14 15 16 rings", "6 5 8 9 10 11 13 rings" } } }, count { heavy-atom 39, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }