PC-Compound ::= { id { id cid 60835 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 7, 18, 4, 8, 6, 19, 28, 5, 7, 22, 6, 23, 24, 25, 26, 11, 9, 12, 10, 13, 14, 16, 17, 27, 15, 29, 20, 30, 15, 31, 32, 21, 33, 18, 34, 35, 36, 37, 38, 21, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 7, below 22, parity clockwise, 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 }, conformers { { x { { -15366, 10, -4 }, { -1372, 10, -4 }, { -469, 10, -2 }, { -12748, 10, -4 }, { -23929, 10, -4 }, { -36658, 10, -4 }, { -16367, 10, -4 }, { 9939, 10, -4 }, { 21925, 10, -4 }, { 33379, 10, -4 }, { -20462, 10, -4 }, { 9254, 10, -4 }, { 22796, 10, -4 }, { 32509, 10, -4 }, { 20518, 10, -4 }, { 45366, 10, -4 }, { -22935, 10, -4 }, { -20558, 10, -4 }, { -59228, 10, -4 }, { 34787, 10, -4 }, { 46051, 10, -4 }, { -10475, 10, -4 }, { -26205, 10, -4 }, { -20351, 10, -4 }, { -34335, 10, -4 }, { -40419, 10, -4 }, { -21673, 10, -4 }, { -48772, 10, -4 }, { 85, 10, -4 }, { 14194, 10, -4 }, { 4119, 10, -3 }, { 1999, 10, -3 }, { 54295, 10, -4 }, { -26281, 10, -4 }, { -21619, 10, -4 }, { -66693, 10, -4 }, { -57645, 10, -4 }, { -6337, 10, -3 }, { 35328, 10, -4 }, { 55383, 10, -4 } }, y { { -18702, 10, -4 }, { 3493, 10, -4 }, { 19586, 10, -4 }, { 2805, 10, -4 }, { 11277, 10, -4 }, { 11498, 10, -4 }, { -11784, 10, -4 }, { 9109, 10, -4 }, { 1853, 10, -4 }, { 8106, 10, -4 }, { -20393, 10, -4 }, { 22338, 10, -4 }, { -1147, 10, -3 }, { 2143, 10, -3 }, { 28488, 10, -4 }, { 852, 10, -4 }, { -33338, 10, -4 }, { -33816, 10, -4 }, { 1957, 10, -3 }, { -18527, 10, -4 }, { -12377, 10, -4 }, { 7048, 10, -4 }, { 7537, 10, -4 }, { 21536, 10, -4 }, { 1565, 10, -3 }, { 1304, 10, -4 }, { -17812, 10, -4 }, { 15885, 10, -4 }, { 28093, 10, -4 }, { -16575, 10, -4 }, { 26439, 10, -4 }, { 38796, 10, -4 }, { 5458, 10, -4 }, { -41868, 10, -4 }, { -42318, 10, -4 }, { 25799, 10, -4 }, { 23759, 10, -4 }, { 948, 10, -3 }, { -28826, 10, -4 }, { -17877, 10, -4 } }, z { { 16645, 10, -4 }, { -899, 10, -3 }, { -4704, 10, -4 }, { -442, 10, -4 }, { -665, 10, -3 }, { 1816, 10, -4 }, { 1187, 10, -4 }, { -3784, 10, -4 }, { -2824, 10, -4 }, { 2652, 10, -4 }, { -8478, 10, -4 }, { 597, 10, -4 }, { -7181, 10, -4 }, { 7008, 10, -4 }, { 598, 10, -3 }, { 3611, 10, -4 }, { -3065, 10, -4 }, { 10495, 10, -4 }, { 3039, 10, -4 }, { -615, 10, -3 }, { -764, 10, -4 }, { 9449, 10, -4 }, { -16729, 10, -4 }, { -8171, 10, -4 }, { 11696, 10, -4 }, { 3233, 10, -4 }, { -18919, 10, -4 }, { -14019, 10, -4 }, { -2, 10, -2 }, { -11453, 10, -4 }, { 11243, 10, -4 }, { 9361, 10, -4 }, { 7786, 10, -4 }, { -8825, 10, -4 }, { 17084, 10, -4 }, { -1987, 10, -4 }, { 1303, 10, -3 }, { 3998, 10, -4 }, { -9557, 10, -4 }, { 35, 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 "0000EDA300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 521598, 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 { 30472, 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 { "10366900 7 17904485456350141250", "10616163 171 18194965368767520444", "10906281 52 18129678395614321348", "11405975 8 18409442626768657928", "11578080 2 16986853860856269579", "12422481 6 18048350914175460635", "12500047 106 18409446998649661181", "12633257 1 18263065691782241120", "12930653 34 18052532463463114856", "13004483 165 17910383215305562151", "13135754 10 17096670844882582235", "13140716 1 18411411847930945032", "133893 2 15721929573241071261", "13583140 156 17630318868725572480", "14022347 108 18265905648891749310", "14115302 16 18188220814277311892", "14178342 30 18191858131627699680", "14223421 5 18195528327295110378", "14466204 15 18051130285574658953", "15422964 175 17612319953705340587", "19141452 34 18408882932089106524", "19591789 44 17977382733278790797", "19930381 70 17908142075326249447", "20197701 30 18409165477256342385", "20286276 3 18265619964493693004", "20832881 197 18123470475432622117", "21033648 29 18261938657867811237", "21065198 57 18339641251707196320", "21524375 3 18335705979991463901", "221490 88 18338801247015654774", "23558518 356 18044374057109105353", "23559900 14 18342734131225384512", "3178227 256 18264221223032839153", "335352 9 18340767053225164148", "34934 24 18410851036850105518", "38695281 34 18127407853132549061", "495365 180 17774707719496235160", "5104073 3 18337941407395293672", "5309563 4 17400364941097899211", "59554788 248 17345483758889899870", "59755656 215 17971191422891725341", "6138700 20 18050290262758931063", "69090 78 18411133615527688999", "7399639 24 17621591048445531601", "81228 2 17897160449998954935", "8809292 202 18408322172917100692", "9709674 26 18339640160737959079", "9981440 41 17268312400754165769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42517, 10, -2 }, { 949, 10, -2 }, { 386, 10, -2 }, { 103, 10, -2 }, { 334, 10, -2 }, { 145, 10, -2 }, { 23, 10, -2 }, { -367, 10, -2 }, { 33, 10, -2 }, { 272, 10, -2 }, { 62, 10, -2 }, { 27, 10, -2 }, { 43, 10, -2 }, { 115, 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 { 900907, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2395, 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, 78, 103, 88, 92, 66, 81, 112, 21, 61, 55, 26, 98, 107, 72, 84, 53, 47, 79, 29, 56, 19, 40, 33, 82, 106, 105, 108, 52, 91, 50, 17, 109, 23, 87, 65, 15, 74, 39, 104, 89, 76, 97, 12, 58, 54, 49, 51, 113, 31, 32, 48, 42, 18, 85, 95, 28, 14, 37, 90, 38, 34, 102, 27, 11, 70, 111, 64, 13, 101, 86, 3, 71, 36, 75, 16, 10, 59, 69, 30, 45, 100, 43, 93, 7, 77, 2, 63, 96, 68, 5, 8, 35, 60, 94, 80, 73, 83, 6, 41, 9, 46, 62, 67, 22, 20, 110, 57, 44, 99, 24, 4, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.11", "19 0.27", "2 -0.36", "20 -0.15", "21 -0.15", "27 0.15", "28 0.36", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 0.46", "40 0.15", "6 0.27", "7 -0.14", "8 0.08" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 1 7 11 17 18 rings", "6 8 9 10 12 14 15 rings", "6 9 10 13 16 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }