PC-Compounds ::= { { id { id cid 69736976 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 20, 13, 7, 11, 12, 10, 13, 38, 21, 47, 48, 7, 8, 9, 26, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 14, 15, 16, 17, 39, 18, 40, 19, 41, 19, 42, 21, 22, 23, 24, 43, 25, 44, 25, 45, 46 }, order { 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 8, below 33, parity counterclockwise, 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, 46, 47, 48 }, conformers { { x { { -40751, 10, -4 }, { 2523, 10, -3 }, { 47536, 10, -4 }, { 26316, 10, -4 }, { -55078, 10, -4 }, { 47951, 10, -4 }, { 56763, 10, -4 }, { 45947, 10, -4 }, { 35099, 10, -4 }, { 40711, 10, -4 }, { 35034, 10, -4 }, { 45695, 10, -4 }, { 19737, 10, -4 }, { 4903, 10, -4 }, { -2706, 10, -4 }, { -1418, 10, -4 }, { -16634, 10, -4 }, { -15347, 10, -4 }, { -22954, 10, -4 }, { -43812, 10, -4 }, { -5043, 10, -3 }, { -39388, 10, -4 }, { -52625, 10, -4 }, { -4158, 10, -3 }, { -48198, 10, -4 }, { 5219, 10, -3 }, { 5985, 10, -3 }, { 65872, 10, -4 }, { 3933, 10, -3 }, { 55695, 10, -4 }, { 35677, 10, -4 }, { 26139, 10, -4 }, { 44593, 10, -4 }, { 26051, 10, -4 }, { 35159, 10, -4 }, { 55425, 10, -4 }, { 39114, 10, -4 }, { 20986, 10, -4 }, { 2033, 10, -4 }, { 4116, 10, -4 }, { -224, 10, -2 }, { -20055, 10, -4 }, { -34278, 10, -4 }, { -57772, 10, -4 }, { -38152, 10, -4 }, { -49909, 10, -4 }, { -59799, 10, -4 }, { -53515, 10, -4 } }, y { { -16627, 10, -4 }, { -28706, 10, -4 }, { 13557, 10, -4 }, { -7254, 10, -4 }, { 3905, 10, -4 }, { 17204, 10, -4 }, { 18104, 10, -4 }, { 2401, 10, -4 }, { 23774, 10, -4 }, { -61, 10, -2 }, { 20896, 10, -4 }, { -1069, 10, -4 }, { -18634, 10, -4 }, { -18144, 10, -4 }, { -25881, 10, -4 }, { -9947, 10, -4 }, { -25418, 10, -4 }, { -9483, 10, -4 }, { -17218, 10, -4 }, { 664, 10, -4 }, { 8865, 10, -4 }, { 5905, 10, -4 }, { 22308, 10, -4 }, { 19348, 10, -4 }, { 27549, 10, -4 }, { 22643, 10, -4 }, { 28454, 10, -4 }, { 12043, 10, -4 }, { 155, 10, -3 }, { -1609, 10, -4 }, { 34618, 10, -4 }, { 20238, 10, -4 }, { -16274, 10, -4 }, { 1556, 10, -3 }, { 3038, 10, -3 }, { -5741, 10, -4 }, { -4534, 10, -4 }, { 949, 10, -4 }, { -32293, 10, -4 }, { -4023, 10, -4 }, { -31504, 10, -4 }, { -3122, 10, -4 }, { -275, 10, -4 }, { 28819, 10, -4 }, { 23427, 10, -4 }, { 38014, 10, -4 }, { 10052, 10, -4 }, { -5791, 10, -4 } }, z { { 18, 10, -2 }, { -5122, 10, -4 }, { -1154, 10, -3 }, { 3605, 10, -4 }, { 20026, 10, -4 }, { 11386, 10, -4 }, { -979, 10, -4 }, { 15093, 10, -4 }, { 6358, 10, -4 }, { 3385, 10, -4 }, { -8681, 10, -4 }, { -10324, 10, -4 }, { -735, 10, -4 }, { -113, 10, -4 }, { -8879, 10, -4 }, { 9238, 10, -4 }, { -8296, 10, -4 }, { 982, 10, -3 }, { 1053, 10, -4 }, { -1507, 10, -4 }, { 763, 10, -3 }, { -13653, 10, -4 }, { 4621, 10, -4 }, { -16661, 10, -4 }, { -7524, 10, -4 }, { 19889, 10, -4 }, { -2921, 10, -4 }, { -345, 10, -4 }, { 238, 10, -2 }, { 18175, 10, -4 }, { 7935, 10, -4 }, { 11519, 10, -4 }, { 4784, 10, -4 }, { -11968, 10, -4 }, { -14191, 10, -4 }, { -1237, 10, -3 }, { -18395, 10, -4 }, { 621, 10, -3 }, { -16264, 10, -4 }, { 16464, 10, -4 }, { -1522, 10, -3 }, { 17276, 10, -4 }, { -20997, 10, -4 }, { 11642, 10, -4 }, { -26125, 10, -4 }, { -987, 10, -3 }, { 26521, 10, -4 }, { 22441, 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 "04281A1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 813932, 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 { 40596, 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 { "10498660 4 18130509742590303922", "105312 117 18060418044861531943", "10763959 59 18409453549144889062", "10904742 38 17315332758329542037", "10928967 22 7781503858926294353", "11070050 100 16805324362330284426", "11101153 10 18266175214087802039", "11595378 159 16298379137138655981", "11796584 16 10951776248297551943", "12422481 6 17968083193059700948", "12596602 18 14851607708290578325", "12633257 1 16153705492035482278", "12760667 363 8790889579572400201", "12769317 202 18342168951835478282", "12969540 114 17203607120432191278", "12978246 48 18334296482977945837", "13103583 49 11819554754196067671", "13544653 18 9295285058325880131", "14251764 38 18262518211826708012", "14848178 5 9871745793275140237", "14848178 96 18340763762868686889", "14950920 106 16370995291663035057", "15163728 17 18272658930529157431", "15183329 4 18342174487932590144", "17868525 174 18044925784709206050", "17959699 21 18411699889496036834", "18393751 57 18334022671066715443", "19246450 95 17536554501900334010", "193927 3 9007060183795159482", "20691028 202 18270966718258367305", "20715895 44 18268702831620129560", "21033648 29 17968100776840238281", "21302155 148 18334576845425920213", "21315764 119 13038917586127131857", "21388113 180 18340483473572631404", "21968339 14 15625928881696426954", "22849339 104 14907595919257678205", "23227448 37 18339920531960958703", "23559900 14 18129097831958386066", "2838139 119 18412255116992550479", "3680242 22 18261105236769738656", "4144715 1 18260272953596647314", "5104073 3 18186800257902146891", "57724786 102 18128826231358798259", "7237137 82 17917138520547241071", "7970288 3 9438033545328376976", "8863177 126 8862939489913835708" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49753, 10, -2 }, { 1512, 10, -2 }, { 35, 10, -1 }, { 142, 10, -2 }, { 63, 10, -2 }, { 7, 10, -2 }, { -1, 10, -1 }, { -1202, 10, -2 }, { -129, 10, -2 }, { -79, 10, -2 }, { 81, 10, -2 }, { -56, 10, -2 }, { -4, 10, -1 }, { 63, 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 { 106335, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2771, 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, 24, 40, 14, 22, 64, 51, 59, 52, 37, 54, 18, 67, 6, 16, 27, 53, 63, 3, 62, 41, 9, 44, 8, 60, 39, 21, 7, 5, 43, 55, 58, 34, 11, 38, 19, 29, 61, 2, 57, 10, 36, 49, 50, 12, 26, 4, 47, 23, 56, 15, 66, 35, 46, 30, 13, 25, 28, 20, 45, 17, 48, 42, 65, 31, 33, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "10 0.3", "11 0.27", "12 0.27", "13 0.54", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.57", "20 0.1", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.81", "38 0.37", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.4", "5 -0.9", "7 0.27" } }, { 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 { 62, 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 { "8", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 cation", "1 5 donor", "6 14 15 16 17 18 19 rings", "6 20 21 22 23 24 25 rings", "8 3 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }