PC-Compounds ::= { { id { id cid 59966036 }, 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 }, element { o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 17, 57, 3, 4, 8, 9, 5, 24, 25, 6, 10, 7, 26, 27, 7, 11, 12, 28, 29, 30, 31, 32, 33, 13, 34, 35, 36, 37, 38, 39, 40, 14, 41, 15, 16, 42, 43, 44, 19, 45, 18, 20, 46, 21, 22, 21, 47, 23, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 18, bottom 20, below 46, parity any, type tetrahedral }, planar { left 4, ltop 2, lbottom 6, right 10, rtop 34, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 10, lbottom 41, right 14, rtop 15, rbottom 16, parity same, type planar }, planar { left 16, ltop 14, lbottom 45, right 19, rtop 47, rbottom 21, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 22, right 21, rtop 50, rbottom 19, parity opposite, type planar } }, 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 }, conformers { { x { { 70543, 10, -4 }, { -47507, 10, -4 }, { -56745, 10, -4 }, { -33648, 10, -4 }, { -57687, 10, -4 }, { -3348, 10, -3 }, { -44531, 10, -4 }, { -47541, 10, -4 }, { -5308, 10, -3 }, { -22232, 10, -4 }, { -2061, 10, -3 }, { -45217, 10, -4 }, { -913, 10, -3 }, { 2848, 10, -4 }, { 4717, 10, -4 }, { 14941, 10, -4 }, { 63482, 10, -4 }, { 52043, 10, -4 }, { 27644, 10, -4 }, { 73369, 10, -4 }, { 38972, 10, -4 }, { 55954, 10, -4 }, { 66895, 10, -4 }, { -53008, 10, -4 }, { -66856, 10, -4 }, { -61773, 10, -4 }, { -64878, 10, -4 }, { -57774, 10, -4 }, { -4313, 10, -3 }, { -4204, 10, -3 }, { -63216, 10, -4 }, { -46812, 10, -4 }, { -53554, 10, -4 }, { -22598, 10, -4 }, { -14695, 10, -4 }, { -23403, 10, -4 }, { -15106, 10, -4 }, { -4989, 10, -3 }, { -35436, 10, -4 }, { -51231, 10, -4 }, { -7939, 10, -4 }, { 10653, 10, -4 }, { 9863, 10, -4 }, { -4613, 10, -4 }, { 13293, 10, -4 }, { 59507, 10, -4 }, { 29674, 10, -4 }, { 77888, 10, -4 }, { 81744, 10, -4 }, { 36498, 10, -4 }, { 56481, 10, -4 }, { 49151, 10, -4 }, { 65797, 10, -4 }, { 74455, 10, -4 }, { 59189, 10, -4 }, { 62357, 10, -4 }, { 77517, 10, -4 } }, y { { 7509, 10, -4 }, { -10213, 10, -4 }, { -3056, 10, -4 }, { -3497, 10, -4 }, { 11969, 10, -4 }, { 11354, 10, -4 }, { 18494, 10, -4 }, { -25214, 10, -4 }, { -9189, 10, -4 }, { -10644, 10, -4 }, { 17995, 10, -4 }, { 33564, 10, -4 }, { -4533, 10, -4 }, { -10745, 10, -4 }, { -25714, 10, -4 }, { -2462, 10, -4 }, { 8936, 10, -4 }, { -1062, 10, -4 }, { -6814, 10, -4 }, { 7065, 10, -4 }, { 2216, 10, -4 }, { -15659, 10, -4 }, { 9699, 10, -4 }, { -4738, 10, -4 }, { -7323, 10, -4 }, { 16581, 10, -4 }, { 13969, 10, -4 }, { -2915, 10, -3 }, { -26848, 10, -4 }, { -31308, 10, -4 }, { -13325, 10, -4 }, { -14797, 10, -4 }, { 1126, 10, -4 }, { -21443, 10, -4 }, { 22025, 10, -4 }, { 2713, 10, -3 }, { 1298, 10, -3 }, { 36856, 10, -4 }, { 38417, 10, -4 }, { 37303, 10, -4 }, { 5218, 10, -4 }, { -28813, 10, -4 }, { -28949, 10, -4 }, { -31362, 10, -4 }, { 8316, 10, -4 }, { 19157, 10, -4 }, { -17458, 10, -4 }, { -2924, 10, -4 }, { 14034, 10, -4 }, { 12825, 10, -4 }, { -19585, 10, -4 }, { -21846, 10, -4 }, { -17027, 10, -4 }, { 919, 10, -3 }, { 2291, 10, -4 }, { 19656, 10, -4 }, { 14283, 10, -4 } }, z { { 16276, 10, -4 }, { -1851, 10, -4 }, { 8216, 10, -4 }, { -1209, 10, -4 }, { 5841, 10, -4 }, { -1058, 10, -4 }, { 2224, 10, -4 }, { 1986, 10, -4 }, { -16221, 10, -4 }, { -668, 10, -4 }, { -5468, 10, -4 }, { 2686, 10, -4 }, { 89, 10, -4 }, { 667, 10, -4 }, { 637, 10, -4 }, { 1386, 10, -4 }, { 3933, 10, -4 }, { 3289, 10, -4 }, { 2021, 10, -4 }, { -7652, 10, -4 }, { 2632, 10, -4 }, { 3439, 10, -4 }, { -21195, 10, -4 }, { 18421, 10, -4 }, { 7945, 10, -4 }, { 14917, 10, -4 }, { -2201, 10, -4 }, { 2288, 10, -4 }, { 11888, 10, -4 }, { -5274, 10, -4 }, { -16795, 10, -4 }, { -23259, 10, -4 }, { -19865, 10, -4 }, { -1073, 10, -4 }, { 2825, 10, -4 }, { -10954, 10, -4 }, { -13493, 10, -4 }, { 12034, 10, -4 }, { 2326, 10, -4 }, { -5662, 10, -4 }, { 4346, 10, -4 }, { -8037, 10, -4 }, { 9756, 10, -4 }, { 195, 10, -4 }, { 1346, 10, -4 }, { 3728, 10, -4 }, { 1921, 10, -4 }, { -75, 10, -2 }, { -6325, 10, -4 }, { 2552, 10, -4 }, { -6767, 10, -4 }, { 9363, 10, -4 }, { 8052, 10, -4 }, { -29099, 10, -4 }, { -23523, 10, -4 }, { -21519, 10, -4 }, { 16467, 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 "0393025400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 788248, 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 { 35522, 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 { "10 15 18334863792617915801", "10087517 78 18408038494464450917", "10411042 1 18051129496208128359", "10595046 47 18407757027929916898", "10638233 991 18187090598129160668", "11101153 10 18337109093851287013", "11315181 36 18040998470997946063", "12091667 2 18130786780596927959", "12107183 9 17758667850248759370", "12236239 1 17967531277072467474", "12390115 104 18272097058533145961", "12403259 415 17988915695805766744", "12596602 18 16515401880812245040", "13073987 5 18408601435743470346", "13167372 99 18409728427062200728", "13533116 47 15285625583540443728", "13631057 29 18262796389118062755", "13785724 45 17761769564816121922", "14251764 18 18187361039640244984", "14849402 71 17895485846451124412", "14856354 85 18339085998931554583", "14933364 13 18413110554751449410", "15183329 4 18408885148719589980", "15419008 91 10665502002744285886", "1577012 14 18260550013636497484", "15778101 99 18342178817554977969", "17980427 23 17968105213298888733", "18336668 15 18113621196590686789", "18927931 339 18343302604654487263", "19377110 9 17822002091146660624", "20281389 69 18411698768857589456", "21033648 29 17987783207630134328", "21236236 1 18411979152849101705", "22061861 79 16128659639525617220", "23081809 10 18335135380516795458", "23402539 116 18408037420991457319", "23559900 14 18337662122677615729", "2916195 48 18273207617085676840", "328310 630 17821737160273412252", "34797466 226 17489309741649142188", "4073 2 18187090554852680538", "445580 37 18341905073345450092", "5104073 3 18189334576364113163", "59682541 35 18336273405506445785", "6327066 14 18121493562944744389", "7062679 6 18408608045856173316", "9996256 80 18412259540898776410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46746, 10, -2 }, { 2129, 10, -2 }, { 254, 10, -2 }, { 112, 10, -2 }, { 3113, 10, -2 }, { 61, 10, -2 }, { -41, 10, -2 }, { 604, 10, -2 }, { -72, 10, -2 }, { -385, 10, -2 }, { 11, 10, -2 }, { 125, 10, -2 }, { 2, 10, -1 }, { -115, 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 { 934291, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2768, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 2, 7, 5, 12, 10, 4, 6, 9, 8, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "10 -0.15", "11 0.14", "12 0.14", "13 -0.15", "14 -0.14", "15 0.14", "16 -0.15", "17 0.42", "18 -0.28", "19 -0.15", "2 0.14", "21 -0.15", "22 0.14", "34 0.15", "4 -0.14", "41 0.15", "45 0.15", "47 0.15", "5 0.14", "50 0.15", "57 0.4", "6 -0.14", "7 -0.28" } }, { 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 { 56, 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 { "7", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 22 hydrophobe", "1 23 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }