PC-Compound ::= { id { id cid 63136459 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 15, 13, 34, 13, 8, 10, 12, 14, 16, 7, 8, 11, 13, 9, 21, 22, 23, 24, 10, 25, 26, 27, 28, 29, 30, 31, 14, 32, 33, 16, 17, 18, 19, 35, 20, 36, 20, 37, 38 }, order { single, single, single, single, double, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 13, 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 }, conformers { { x { { -19512, 10, -4 }, { 44136, 10, -4 }, { 29644, 10, -4 }, { 1267, 10, -3 }, { -17095, 10, -4 }, { 28624, 10, -4 }, { 40192, 10, -4 }, { 17203, 10, -4 }, { 35322, 10, -4 }, { 23666, 10, -4 }, { 23587, 10, -4 }, { 1405, 10, -4 }, { 33912, 10, -4 }, { -11451, 10, -4 }, { -318, 10, -2 }, { -28777, 10, -4 }, { -43286, 10, -4 }, { -3758, 10, -3 }, { -51829, 10, -4 }, { -49032, 10, -4 }, { 47864, 10, -4 }, { 45205, 10, -4 }, { 8887, 10, -4 }, { 20469, 10, -4 }, { 43589, 10, -4 }, { 32251, 10, -4 }, { 20181, 10, -4 }, { 27198, 10, -4 }, { 18782, 10, -4 }, { 1624, 10, -3 }, { 31732, 10, -4 }, { -105, 10, -4 }, { 3294, 10, -4 }, { 47726, 10, -4 }, { -45533, 10, -4 }, { -35491, 10, -4 }, { -60775, 10, -4 }, { -55793, 10, -4 } }, y { { -17174, 10, -4 }, { 22288, 10, -4 }, { 24135, 10, -4 }, { -13422, 10, -4 }, { -47, 10, -3 }, { 4786, 10, -4 }, { -5343, 10, -4 }, { 229, 10, -4 }, { -19665, 10, -4 }, { -23049, 10, -4 }, { 6771, 10, -4 }, { -17149, 10, -4 }, { 18026, 10, -4 }, { -10784, 10, -4 }, { -5209, 10, -4 }, { 2845, 10, -4 }, { -3102, 10, -4 }, { 13374, 10, -4 }, { 7385, 10, -4 }, { 15528, 10, -4 }, { -3051, 10, -4 }, { -4737, 10, -4 }, { 7323, 10, -4 }, { 769, 10, -4 }, { -26636, 10, -4 }, { -21069, 10, -4 }, { -33138, 10, -4 }, { -23334, 10, -4 }, { -2234, 10, -4 }, { 14897, 10, -4 }, { 9375, 10, -4 }, { -28034, 10, -4 }, { -14586, 10, -4 }, { 30896, 10, -4 }, { -942, 10, -3 }, { 19798, 10, -4 }, { 9188, 10, -4 }, { 23638, 10, -4 } }, z { { 7042, 10, -4 }, { 6513, 10, -4 }, { -10984, 10, -4 }, { -2637, 10, -4 }, { -12461, 10, -4 }, { 3604, 10, -4 }, { 3069, 10, -4 }, { -5735, 10, -4 }, { 5151, 10, -4 }, { -4146, 10, -4 }, { 17983, 10, -4 }, { -11193, 10, -4 }, { -1299, 10, -4 }, { -6624, 10, -4 }, { 5265, 10, -4 }, { -5756, 10, -4 }, { 13062, 10, -4 }, { -907, 10, -3 }, { 9568, 10, -4 }, { -1351, 10, -4 }, { 10572, 10, -4 }, { -669, 10, -3 }, { -4712, 10, -4 }, { -16222, 10, -4 }, { 3357, 10, -4 }, { 15587, 10, -4 }, { -1617, 10, -4 }, { -1454, 10, -3 }, { 21944, 10, -4 }, { 18465, 10, -4 }, { 2484, 10, -3 }, { -11017, 10, -4 }, { -21703, 10, -4 }, { 3474, 10, -4 }, { 21601, 10, -4 }, { -17578, 10, -4 }, { 15472, 10, -4 }, { -3918, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C362CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 383968, 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 { 40723, 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 { "10382601 240 18188194486507374344", "10498660 4 17703792569336529049", "11045977 3 18041284270827388763", "11405975 8 18335419045536697155", "11595378 159 16298385730124341509", "12363563 72 10665218237821232845", "12403259 415 18187931612939200781", "12422481 6 18191275292435111704", "12507560 40 18260268542564311991", "12633257 1 17967800665784367306", "12670546 177 12895056419391633243", "12788726 201 17203340978531238129", "12892183 10 17821731645730498123", "13544653 18 8358253761407762527", "13583140 156 16950823865404311927", "13675066 3 17968100798362742471", "14251764 38 18198062469917599689", "14251764 75 18126574637155547449", "14289901 80 18335419114382735203", "14341114 176 18261398810289247352", "14341114 328 17241330307877266116", "14576447 43 8214144075427599530", "14790565 3 17973732673267896884", "151778 21 18410578430675035972", "15342168 16 18272656753254661357", "1798214 55 18272652389067040276", "18186145 218 18202286870562894095", "192875 21 17346315942888937915", "19862831 5 14908180858900166291", "20715895 44 18053663573682330465", "21033648 29 17604418609939854869", "21033650 10 14692303819607813339", "21065198 57 18334579005973902427", "21065199 12 18187651310103615267", "21475661 188 18119805816484510349", "21503847 285 18408323259470025602", "21756936 100 18050570935267548764", "21864079 5 18268989967554049692", "22646028 28 11818991877024890191", "23559900 14 17822867363927675087", "23598288 3 12324782597421867791", "3472631 163 15841255004732121891", "351380 180 18337951178261015103", "4259306 186 8646765578250059427", "4409770 3 15176749398598961047", "474 4 18271524213149297199", "49207404 50 18259993694690574971", "5104073 3 18334864900730157899", "57724786 102 18342749493753813545", "5895379 119 15339128905178249570", "633830 44 18339356358527225479", "7808743 9 18123753320778564108", "7970288 3 10737823397525519984", "90316 7 16298667196975166165", "960060 61 9295281721257461275", "9971528 1 17345750764391113878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 1074, 10, -2 }, { 244, 10, -2 }, { 128, 10, -2 }, { 601, 10, -2 }, { 29, 10, -2 }, { -21, 10, -2 }, { 48, 10, -1 }, { -25, 10, -1 }, { -245, 10, -2 }, { 29, 10, -2 }, { 28, 10, -2 }, { 1, 10, -1 }, { 45, 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 { 831119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 84, 105, 157, 85, 154, 142, 7, 23, 27, 98, 104, 68, 145, 153, 42, 138, 100, 127, 60, 159, 78, 158, 52, 86, 131, 99, 16, 53, 30, 33, 150, 103, 146, 106, 121, 77, 107, 114, 124, 149, 133, 29, 46, 123, 49, 24, 44, 83, 38, 125, 122, 116, 37, 93, 141, 144, 31, 130, 129, 71, 156, 48, 155, 120, 36, 91, 47, 82, 96, 143, 109, 113, 119, 28, 136, 90, 135, 118, 92, 148, 21, 89, 58, 115, 111, 26, 62, 80, 8, 45, 67, 137, 32, 70, 55, 139, 56, 2, 152, 39, 41, 72, 59, 79, 108, 50, 43, 102, 12, 19, 34, 63, 88, 126, 17, 147, 57, 69, 75, 132, 101, 87, 40, 128, 117, 9, 95, 13, 81, 94, 112, 151, 61, 66, 65, 140, 134, 20, 35, 25, 54, 64, 51, 11, 97, 74, 73, 3, 14, 10, 5, 76, 110, 22, 15, 18, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "22", "1 -0.08", "10 0.27", "12 0.45", "13 0.66", "14 0.2", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "3 -0.57", "34 0.5", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.81", "5 -0.57", "6 0.06", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 13 anion", "5 1 5 14 15 16 rings", "6 15 16 17 18 19 20 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 20, 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 } }