PC-Compounds ::= { { id { id cid 53588735 }, 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 }, element { f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 15, 16, 14, 23, 12, 21, 8, 12, 24, 9, 21, 27, 9, 11, 13, 12, 14, 17, 15, 25, 16, 26, 18, 16, 19, 28, 20, 29, 20, 30, 31, 22, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 33917, 10, -4 }, { 51283, 10, -4 }, { -20645, 10, -4 }, { -11946, 10, -4 }, { 34516, 10, -4 }, { -3425, 10, -4 }, { 14787, 10, -4 }, { 10579, 10, -4 }, { 19441, 10, -4 }, { -27238, 10, -4 }, { 15468, 10, -4 }, { -13651, 10, -4 }, { 33191, 10, -4 }, { -30294, 10, -4 }, { 2922, 10, -3 }, { 3808, 10, -3 }, { -37262, 10, -4 }, { -43374, 10, -4 }, { -50343, 10, -4 }, { -53399, 10, -4 }, { 22302, 10, -4 }, { 13481, 10, -4 }, { -24688, 10, -4 }, { -6332, 10, -4 }, { 934, 10, -3 }, { 40723, 10, -4 }, { 4731, 10, -4 }, { -35094, 10, -4 }, { -46503, 10, -4 }, { -58147, 10, -4 }, { -63588, 10, -4 }, { 6747, 10, -4 }, { 7608, 10, -4 }, { 1964, 10, -3 }, { -28328, 10, -4 }, { -31878, 10, -4 }, { -15761, 10, -4 } }, y { { 33575, 10, -4 }, { 12511, 10, -4 }, { -12591, 10, -4 }, { 256, 10, -2 }, { -30837, 10, -4 }, { 3875, 10, -4 }, { -17956, 10, -4 }, { 5893, 10, -4 }, { -4854, 10, -4 }, { 8233, 10, -4 }, { 18876, 10, -4 }, { 13413, 10, -4 }, { -2619, 10, -4 }, { -4585, 10, -4 }, { 2111, 10, -3 }, { 10363, 10, -4 }, { 1628, 10, -3 }, { -9357, 10, -4 }, { 1151, 10, -3 }, { -1309, 10, -4 }, { -29728, 10, -4 }, { -41866, 10, -4 }, { -25535, 10, -4 }, { -5713, 10, -4 }, { 27745, 10, -4 }, { -10345, 10, -4 }, { -1919, 10, -3 }, { 26279, 10, -4 }, { -19188, 10, -4 }, { 1777, 10, -3 }, { -5013, 10, -4 }, { -42652, 10, -4 }, { -41049, 10, -4 }, { -50887, 10, -4 }, { -3168, 10, -3 }, { -2494, 10, -3 }, { -30512, 10, -4 } }, z { { -3017, 10, -4 }, { -1561, 10, -4 }, { -8741, 10, -4 }, { -1215, 10, -4 }, { 3354, 10, -4 }, { 1252, 10, -4 }, { 2754, 10, -4 }, { 552, 10, -4 }, { 1292, 10, -4 }, { 1176, 10, -4 }, { -903, 10, -4 }, { 375, 10, -4 }, { 579, 10, -4 }, { -3396, 10, -4 }, { -1615, 10, -4 }, { -875, 10, -4 }, { 659, 10, -3 }, { -2553, 10, -4 }, { 7433, 10, -4 }, { 2862, 10, -4 }, { 3647, 10, -4 }, { 5161, 10, -4 }, { -13152, 10, -4 }, { 2735, 10, -4 }, { -1498, 10, -4 }, { 1067, 10, -4 }, { 3187, 10, -4 }, { 10264, 10, -4 }, { -5894, 10, -4 }, { 11661, 10, -4 }, { 3526, 10, -4 }, { -3421, 10, -4 }, { 14351, 10, -4 }, { 567, 10, -3 }, { -4847, 10, -4 }, { -21393, 10, -4 }, { -17087, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0331B2FF00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 81588, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35525, 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 { "10616163 171 18342176721547770447", "11578080 2 17460306660042467708", "12107183 9 17764597517048231481", "12553582 1 17977656524907805118", "12788726 201 17346045459303302249", "13140716 1 18339919441160487368", "13167823 11 18342178877605327181", "13533116 47 18341889676520326515", "13785724 45 17478341838031527311", "138480 1 18121499046821142770", "14178342 30 18055613252225839219", "14790565 3 18265621063879343924", "14863182 85 18261682510612944446", "15196674 1 18339643348167902627", "15250474 111 18342727529855648727", "15442244 35 18195809561553283513", "17492 89 18337391522495204275", "1813 80 17386013836354127541", "19591789 44 18266458904755901682", "20028762 73 18343015631977349326", "20645477 70 18260263014793566179", "20739085 24 18186519942751254580", "21054139 6 18341324612599126310", "21267235 1 18340497749943313205", "21421861 104 18262797359125862082", "221490 88 18263087621547806690", "2255824 54 18408888425652906330", "23559900 14 18337665296141495769", "23566358 27 18409732846087884062", "239999 70 18273225179185831814", "25147074 1 18131062707108641791", "314173 41 18123477081034794902", "33824 294 18408042901158386274", "3421961 26 18265332794385209810", "34934 24 18412260644995242469", "4409770 3 13010998194359060647", "474 4 18334577996434905272", "5104073 3 18339927009188132761", "633830 44 18270119149010864788", "7097593 13 18268706121675977831", "7364860 26 18337673010308908634", "8272917 22 18410579456971480246", "9709674 26 18334019358839496715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43121, 10, -2 }, { 1001, 10, -2 }, { 41, 10, -1 }, { 79, 10, -2 }, { 531, 10, -2 }, { 32, 10, -1 }, { -8, 10, -2 }, { -224, 10, -2 }, { 78, 10, -2 }, { -42, 10, -1 }, { 13, 10, -2 }, { 43, 10, -2 }, { 28, 10, -2 }, { -158, 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 { 925916, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 238, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 27, 22, 7, 20, 24, 12, 23, 18, 21, 25, 14, 5, 10, 26, 6, 17, 8, 19, 9, 11, 1, 16, 4, 15, 13, 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 { "31", "1 -0.19", "10 0.09", "11 -0.15", "12 0.54", "13 -0.15", "14 0.08", "15 0.19", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.57", "22 0.06", "23 0.28", "24 0.37", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.57", "5 -0.57", "6 -0.55", "7 -0.55", "8 0.12", "9 0.12" } }, { 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 { 6, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 10 14 17 18 19 20 rings", "6 8 9 11 13 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }