PC-Compounds ::= { { id { id cid 6016 }, 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 }, element { s, n, n, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21 }, aid2 { 12, 13, 4, 6, 7, 8, 5, 10, 11, 5, 9, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 12, 14, 13, 15, 16, 17, 18, 37, 19, 38, 20, 39, 21, 40, 20, 41, 21, 42, 43, 44 }, 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, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 9, below 22, 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 }, conformers { { x { { 27589, 10, -4 }, { -3448, 10, -3 }, { 214, 10, -3 }, { -21133, 10, -4 }, { -11254, 10, -4 }, { -39116, 10, -4 }, { -44928, 10, -4 }, { -339, 10, -2 }, { -16989, 10, -4 }, { 12758, 10, -4 }, { 3554, 10, -4 }, { 24898, 10, -4 }, { 14786, 10, -4 }, { 11841, 10, -4 }, { -5944, 10, -4 }, { 35424, 10, -4 }, { 16178, 10, -4 }, { 2235, 10, -3 }, { -4487, 10, -4 }, { 34143, 10, -4 }, { 657, 10, -3 }, { -22561, 10, -4 }, { -14302, 10, -4 }, { -11125, 10, -4 }, { -3793, 10, -3 }, { -49678, 10, -4 }, { -33473, 10, -4 }, { -43446, 10, -4 }, { -54853, 10, -4 }, { -44153, 10, -4 }, { -30864, 10, -4 }, { -27564, 10, -4 }, { -44092, 10, -4 }, { -24209, 10, -4 }, { -7931, 10, -4 }, { -14247, 10, -4 }, { 3348, 10, -4 }, { -14703, 10, -4 }, { 44763, 10, -4 }, { 24792, 10, -4 }, { 21335, 10, -4 }, { -11997, 10, -4 }, { 42345, 10, -4 }, { 7745, 10, -4 } }, y { { 9352, 10, -4 }, { -8568, 10, -4 }, { -682, 10, -4 }, { -303, 10, -3 }, { -5952, 10, -4 }, { -3063, 10, -4 }, { -4799, 10, -4 }, { -23856, 10, -4 }, { -8784, 10, -4 }, { -10027, 10, -4 }, { 13394, 10, -4 }, { -6581, 10, -4 }, { 19161, 10, -4 }, { -23003, 10, -4 }, { 22253, 10, -4 }, { -15864, 10, -4 }, { 33129, 10, -4 }, { -32172, 10, -4 }, { 36128, 10, -4 }, { -2861, 10, -3 }, { 41573, 10, -4 }, { 775, 10, -3 }, { -2082, 10, -4 }, { -16684, 10, -4 }, { 7808, 10, -4 }, { -564, 10, -3 }, { -7753, 10, -4 }, { -10763, 10, -4 }, { -7112, 10, -4 }, { 5919, 10, -4 }, { -28247, 10, -4 }, { -27058, 10, -4 }, { -27278, 10, -4 }, { -726, 10, -3 }, { -3625, 10, -4 }, { -19364, 10, -4 }, { -26445, 10, -4 }, { 18689, 10, -4 }, { -13246, 10, -4 }, { 3759, 10, -3 }, { -42029, 10, -4 }, { 42633, 10, -4 }, { -3569, 10, -3 }, { 52344, 10, -4 } }, z { { -11029, 10, -4 }, { -1004, 10, -4 }, { 3738, 10, -4 }, { -4625, 10, -4 }, { 6659, 10, -4 }, { 1253, 10, -3 }, { -11571, 10, -4 }, { -43, 10, -4 }, { -181, 10, -2 }, { 274, 10, -3 }, { 2796, 10, -4 }, { -3524, 10, -4 }, { -346, 10, -3 }, { 8236, 10, -4 }, { 8338, 10, -4 }, { -4422, 10, -4 }, { -4299, 10, -4 }, { 736, 10, -3 }, { 752, 10, -3 }, { 995, 10, -4 }, { 1166, 10, -4 }, { -592, 10, -3 }, { 1642, 10, -3 }, { 7971, 10, -4 }, { 12472, 10, -4 }, { 13839, 10, -4 }, { 20626, 10, -4 }, { -20602, 10, -4 }, { -7568, 10, -4 }, { -13608, 10, -4 }, { -9556, 10, -4 }, { 8236, 10, -4 }, { 2117, 10, -4 }, { -26142, 10, -4 }, { -21538, 10, -4 }, { -17671, 10, -4 }, { 14041, 10, -4 }, { 13675, 10, -4 }, { -9355, 10, -4 }, { -9231, 10, -4 }, { 11809, 10, -4 }, { 11909, 10, -4 }, { 302, 10, -4 }, { 494, 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 "0000178000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 972159, 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 { 25402, 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 { "10165383 225 17610926838112963349", "104564 63 18053661373983484214", "10906281 52 17909856532335673380", "1100329 8 18121782725158371769", "11101153 10 18336828590470569206", "11265709 11 18338798905730970802", "11578080 2 17702076124232521097", "116883 192 18053383193236192263", "12553582 1 18339085886713720003", "12730499 353 18047193239842007411", "12788726 201 17833538008200087843", "13004483 165 18123171433887040898", "13009979 54 17775016682379782419", "13134695 92 18411127035368811997", "13140716 1 17979078506911348224", "13533116 47 18267584792548508415", "13583140 156 18265897041904265839", "13681431 1 18266998683070513321", "138480 1 18410575110517324280", "13911987 19 18188788252814423046", "14178000 15 18411692175708243437", "14178342 30 17912910974956399803", "14790565 3 18121796172880791200", "14866123 147 16967726369864538571", "15042514 8 17761501287470915072", "15131766 46 15437423003135249326", "15906896 17 17548685292808035374", "16087824 20 17905613199194729433", "16945 1 18336547221622783728", "1813 80 18201727201832683255", "19591789 44 17617384321268282858", "21041028 32 18337958878599254663", "21452121 199 18337092493738799850", "21524375 3 17468465362627335472", "22112679 90 18199204892151549720", "2255824 54 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-2 }, { 112, 10, -2 }, { -317, 10, -2 }, { -102, 10, -2 }, { 59, 10, -2 }, { -12, 10, -2 }, { -91, 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 { 892434, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2441, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 1, 8, 3, 6, 7, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.2", "10 0.1", "11 0.1", "12 0.1", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -1.01", "20 -0.15", "21 -0.15", "3 -0.57", "37 0.15", "38 0.15", "39 0.15", "4 0.5", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.37", "6 0.5", "7 0.5", "8 0.5" } }, { 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 { 34, 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 { "5", "1 2 cation", "1 3 cation", "6 1 3 10 11 12 13 rings", "6 10 12 14 16 18 20 rings", "6 11 13 15 17 19 21 rings" } } }, count { heavy-atom 21, 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 } } }