PC-Compounds ::= { { id { id cid 176888 }, 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 }, element { o, o, n, 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, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 12, 19, 12, 7, 9, 13, 5, 6, 10, 12, 7, 11, 21, 8, 22, 23, 24, 25, 9, 26, 27, 28, 29, 14, 15, 30, 31, 32, 33, 34, 35, 16, 36, 17, 37, 18, 38, 18, 39, 40, 20, 41, 42, 43, 44, 45 }, order { 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, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 12, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 11, below 21, 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 }, conformers { { x { { 3246, 10, -4 }, { -9632, 10, -4 }, { -31622, 10, -4 }, { -857, 10, -4 }, { -8496, 10, -4 }, { -5952, 10, -4 }, { -23741, 10, -4 }, { -19158, 10, -4 }, { -30587, 10, -4 }, { 14277, 10, -4 }, { -2419, 10, -4 }, { -3093, 10, -4 }, { -45702, 10, -4 }, { 22775, 10, -4 }, { 19086, 10, -4 }, { 36385, 10, -4 }, { 32697, 10, -4 }, { 41346, 10, -4 }, { 1954, 10, -4 }, { 9493, 10, -4 }, { -7275, 10, -4 }, { 1492, 10, -4 }, { -7163, 10, -4 }, { -26067, 10, -4 }, { -27214, 10, -4 }, { -22567, 10, -4 }, { -17274, 10, -4 }, { -39709, 10, -4 }, { -30065, 10, -4 }, { -2142, 10, -4 }, { 7706, 10, -4 }, { -829, 10, -3 }, { -49967, 10, -4 }, { -51729, 10, -4 }, { -46776, 10, -4 }, { 19226, 10, -4 }, { 12761, 10, -4 }, { 43115, 10, -4 }, { 36556, 10, -4 }, { 51938, 10, -4 }, { 6114, 10, -4 }, { -8641, 10, -4 }, { 8712, 10, -4 }, { 5561, 10, -4 }, { 20072, 10, -4 } }, y { { 20256, 10, -4 }, { 116, 10, -2 }, { -10398, 10, -4 }, { -2905, 10, -4 }, { -14483, 10, -4 }, { -141, 10, -3 }, { -1257, 10, -3 }, { 5905, 10, -4 }, { 3551, 10, -4 }, { -6217, 10, -4 }, { -17836, 10, -4 }, { 10318, 10, -4 }, { -13617, 10, -4 }, { -163, 10, -3 }, { -1371, 10, -3 }, { -4607, 10, -4 }, { -16685, 10, -4 }, { -12132, 10, -4 }, { 33368, 10, -4 }, { 43201, 10, -4 }, { -23591, 10, -4 }, { 3761, 10, -4 }, { -11392, 10, -4 }, { -5043, 10, -4 }, { -22027, 10, -4 }, { 3149, 10, -4 }, { 16709, 10, -4 }, { 651, 10, -3 }, { 1051, 10, -3 }, { -9227, 10, -4 }, { -2187, 10, -3 }, { -25645, 10, -4 }, { -727, 10, -3 }, { -12444, 10, -4 }, { -24096, 10, -4 }, { 4109, 10, -4 }, { -17774, 10, -4 }, { -11, 10, -2 }, { -22613, 10, -4 }, { -14472, 10, -4 }, { 3344, 10, -3 }, { 36134, 10, -4 }, { 53353, 10, -4 }, { 43099, 10, -4 }, { 4045, 10, -3 } }, z { { 545, 10, -4 }, { -16569, 10, -4 }, { 3594, 10, -4 }, { 729, 10, -4 }, { -6673, 10, -4 }, { 15357, 10, -4 }, { -8674, 10, -4 }, { 17833, 10, -4 }, { 8027, 10, -4 }, { 1499, 10, -4 }, { -20487, 10, -4 }, { -6307, 10, -4 }, { 899, 10, -4 }, { -846, 10, -3 }, { 12137, 10, -4 }, { -7768, 10, -4 }, { 12828, 10, -4 }, { 2875, 10, -4 }, { -5042, 10, -4 }, { 3657, 10, -4 }, { -612, 10, -4 }, { 21589, 10, -4 }, { 19794, 10, -4 }, { -16295, 10, -4 }, { -131, 10, -2 }, { 27909, 10, -4 }, { 18302, 10, -4 }, { 13403, 10, -4 }, { -428, 10, -4 }, { -27214, 10, -4 }, { -19568, 10, -4 }, { -25465, 10, -4 }, { -6956, 10, -4 }, { 9978, 10, -4 }, { -2128, 10, -4 }, { -16964, 10, -4 }, { 19942, 10, -4 }, { -15538, 10, -4 }, { 2107, 10, -3 }, { 34, 10, -2 }, { -15178, 10, -4 }, { -5434, 10, -4 }, { -331, 10, -4 }, { 13877, 10, -4 }, { 4295, 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 "0002B2F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 667464, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10756046 70 18058725961064766271", "10948715 1 11672066341613375747", "10989021 7 18411419548380006304", "11578080 2 18196909202067618937", "121448 382 10737581521893037428", "12553582 1 18410000053225779582", "12788726 201 18044372729900920706", "13134695 92 18334017220061938077", "13140716 1 18338227151105486568", "14178342 30 17844550832970946243", "14181834 199 18267315415692427877", "14787075 74 18114753741011739828", "14817 1 17395048372885601529", "14955137 171 17837538211700535969", "15906896 17 17828767231352276480", "16945 1 18264480853320266839", "17876694 64 17987817257846319257", "17980427 23 18060143133074903833", "1813 80 18343021103143016847", "18222031 100 18342453755396447807", "19010151 120 18408609149377925363", "19765921 60 17405430382618891425", "19868273 325 18409729526099055100", "200 152 17749105561120950490", "20600515 1 18059861692125284446", "21296965 67 18408600357489900693", "21330990 113 17773612519799463510", "21452121 71 18188217614421460251", "22112679 90 18341625805918275308", "22344851 341 17690563404228808311", "23419403 2 16405558542745337015", "23526113 38 16588022450414993011", "23557571 272 18338514132625532682", "23559900 14 16845023320709959886", "23598288 3 18047453553140252166", "3091708 16 9643016584209478280", "3286 77 18041560342740684659", "394222 165 17910688883790060849", "465052 167 18339088197997228583", "474 4 18050565450309572464", "6442390 28 17262172323865740161", "6992083 37 18272942617244934147", "7364860 26 18125163981000725993", "81228 2 17900843555753268192", "90316 7 18339361838414813360" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 591, 10, -2 }, { 329, 10, -2 }, { 159, 10, -2 }, { 25, 10, -2 }, { 562, 10, -2 }, { 4, 10, -2 }, { -43, 10, -1 }, { -113, 10, -2 }, { -79, 10, -2 }, { 33, 10, -2 }, { 12, 10, -2 }, { -42, 10, -2 }, { -69, 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 { 816382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2232, 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, 7, 20, 44, 6, 35, 59, 26, 46, 52, 25, 22, 4, 14, 15, 23, 21, 61, 34, 38, 54, 42, 56, 49, 29, 30, 33, 5, 2, 11, 32, 27, 8, 37, 28, 47, 24, 19, 10, 39, 31, 16, 53, 62, 17, 36, 12, 3, 40, 48, 51, 45, 18, 13, 41, 9, 50, 58, 43, 55, 60, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.43", "10 -0.14", "12 0.66", "13 0.27", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.57", "3 -0.81", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.2", "40 0.15", "7 0.27", "9 0.27" } }, { 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 { 54, 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 { "4", "1 2 acceptor", "1 3 cation", "6 10 14 15 16 17 18 rings", "7 3 4 5 6 7 8 9 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }