PC-Compounds ::= { { id { id cid 68227046 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 13, 13, 14, 16, 16, 17 }, aid2 { 14, 28, 15, 29, 15, 6, 7, 19, 10, 12, 11, 15, 18, 9, 12, 9, 10, 13, 20, 14, 21, 22, 23, 24, 16, 25, 17, 17, 26, 27 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 11, bottom 15, below 18, 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 }, conformers { { x { { 33259, 10, -4 }, { -45772, 10, -4 }, { -30071, 10, -4 }, { -20497, 10, -4 }, { 7748, 10, -4 }, { -31865, 10, -4 }, { -7379, 10, -4 }, { 1635, 10, -3 }, { 3335, 10, -4 }, { 18126, 10, -4 }, { -43555, 10, -4 }, { -4655, 10, -4 }, { 27409, 10, -4 }, { 31056, 10, -4 }, { -35775, 10, -4 }, { 40231, 10, -4 }, { 42054, 10, -4 }, { -29611, 10, -4 }, { -21914, 10, -4 }, { 1599, 10, -4 }, { -46833, 10, -4 }, { -52167, 10, -4 }, { -4079, 10, -3 }, { -12288, 10, -4 }, { 26095, 10, -4 }, { 48751, 10, -4 }, { 52091, 10, -4 }, { 42779, 10, -4 }, { -47865, 10, -4 } }, y { { -22983, 10, -4 }, { -14372, 10, -4 }, { -4819, 10, -4 }, { 10983, 10, -4 }, { -12658, 10, -4 }, { 2814, 10, -4 }, { 6018, 10, -4 }, { 9106, 10, -4 }, { 14287, 10, -4 }, { -461, 10, -3 }, { 11464, 10, -4 }, { -7265, 10, -4 }, { 17215, 10, -4 }, { -9751, 10, -4 }, { -5547, 10, -4 }, { 11809, 10, -4 }, { -1691, 10, -4 }, { -3931, 10, -4 }, { 20651, 10, -4 }, { 24827, 10, -4 }, { 18127, 10, -4 }, { 5362, 10, -4 }, { 17719, 10, -4 }, { -14567, 10, -4 }, { 27797, 10, -4 }, { 18108, 10, -4 }, { -5848, 10, -4 }, { -2484, 10, -3 }, { -19806, 10, -4 } }, z { { 3969, 10, -4 }, { -356, 10, -3 }, { -16821, 10, -4 }, { 2861, 10, -4 }, { 4702, 10, -4 }, { 5974, 10, -4 }, { 2405, 10, -4 }, { -105, 10, -3 }, { -653, 10, -4 }, { 1731, 10, -4 }, { 1038, 10, -3 }, { 4981, 10, -4 }, { -4114, 10, -4 }, { 1336, 10, -4 }, { -5995, 10, -4 }, { -4438, 10, -4 }, { -1709, 10, -4 }, { 14318, 10, -4 }, { 139, 10, -4 }, { -2746, 10, -4 }, { 2315, 10, -4 }, { 13305, 10, -4 }, { 18939, 10, -4 }, { 7411, 10, -4 }, { -6265, 10, -4 }, { -6809, 10, -4 }, { -1979, 10, -4 }, { 3258, 10, -4 }, { -11454, 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 "04110FE600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 529252, 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 { 45761, 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 { "10062212 137 18273210876860495535", "10616163 171 18272654592659940415", "11471102 20 18333452062679780396", "11578080 2 17914021309997487065", "11796584 16 15913061867538541932", "11806522 49 18410009965751179632", "12236239 1 18202286900527210777", "13167823 11 18272654558109622095", "13380535 76 18261395593870549698", "13760787 19 18202287991554366465", "13760787 5 18333452027745022556", "13862211 1 18334292034061395762", "14251717 144 18407757045267638670", "14576447 43 18341325707815871215", "15196674 1 18410295804451586377", "15375462 189 18272092703499676401", "15442244 35 18265899047258009520", "15536298 74 18413392025348900640", "16945 1 18334019397852891648", "18186145 218 17603307033337318354", "19026448 4 15574714690177187584", "19026448 5 18201721743013301417", "19050596 39 18343302543796743361", "19422 9 18343021090637636871", "200 152 18343020007973607928", "20281475 54 18412540994416176091", "20645477 70 18261388923201075162", "21267235 1 18411991272856797646", "221490 88 18118690048162659435", "22646028 1 18342737416279013528", "22646028 28 18343579655477077783", "23402539 116 18343019986773344388", "23402655 69 18411139104069073533", "23557571 272 15625952962866158792", "23559900 14 18260832601236610778", "2748010 2 17901963155491499208", "474 4 18192430998898393492", "4990 188 17988656193918905764", "5104073 3 18412265034140505659", "5281201 14 17458064837311060628", "57096353 35 18412266176580940652", "573450 72 17917992754891935233", "581208 293 18408039624251508472", "602551 16 16056590014788447486", "633830 44 17748830678829102025", "69090 78 18409449215042702962", "77492 1 18202283602050310713", "9709674 26 18336555957808219290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32228, 10, -2 }, { 906, 10, -2 }, { 177, 10, -2 }, { 91, 10, -2 }, { 419, 10, -2 }, { 27, 10, -2 }, { -18, 10, -2 }, { 68, 10, -2 }, { -52, 10, -2 }, { -95, 10, -2 }, { 9, 10, -2 }, { 78, 10, -2 }, { 3, 10, -2 }, { -114, 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 { 696973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1757, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 25, 23, 29, 28, 13, 21, 4, 9, 26, 11, 6, 14, 2, 15, 7, 20, 22, 8, 16, 17, 3, 27, 10, 24, 5, 18, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.53", "10 0.31", "12 0.16", "13 -0.15", "14 0.08", "15 0.66", "16 -0.15", "17 -0.15", "19 0.4", "2 -0.65", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.5", "3 -0.57", "4 -0.87", "5 -0.62", "6 0.43", "7 0.1", "9 -0.15" } }, { 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 { 3, 10, 0 } }, { 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 { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "3 2 3 15 anion", "6 5 7 8 9 10 12 rings", "6 8 10 13 14 16 17 rings" } } }, count { heavy-atom 17, 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 14 } } }