PC-Compounds ::= { { id { id cid 12227257 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 21, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 13, rbottom 38, parity same, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 16, rbottom 42, parity same, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 18, rbottom 44, parity same, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 48, rbottom 21, 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 }, conformers { { x { { -49923, 10, -4 }, { 28074, 10, -4 }, { 22278, 10, -4 }, { 19016, 10, -4 }, { 20086, 10, -4 }, { 8635, 10, -4 }, { 11118, 10, -4 }, { 42836, 10, -4 }, { 27642, 10, -4 }, { 23002, 10, -4 }, { 252, 10, -3 }, { 13574, 10, -4 }, { -746, 10, -4 }, { -7927, 10, -4 }, { -7857, 10, -4 }, { -3242, 10, -4 }, { -11435, 10, -4 }, { -25738, 10, -4 }, { -34705, 10, -4 }, { -31415, 10, -4 }, { -45793, 10, -4 }, { 13156, 10, -4 }, { 2938, 10, -3 }, { 15173, 10, -4 }, { 28077, 10, -4 }, { -1295, 10, -4 }, { 8393, 10, -4 }, { 47923, 10, -4 }, { 48461, 10, -4 }, { 43714, 10, -4 }, { 2917, 10, -3 }, { 18539, 10, -4 }, { 35753, 10, -4 }, { 33311, 10, -4 }, { -8313, 10, -4 }, { 3394, 10, -4 }, { 6894, 10, -4 }, { 16664, 10, -4 }, { -17797, 10, -4 }, { -217, 10, -3 }, { -9328, 10, -4 }, { -18503, 10, -4 }, { 5836, 10, -4 }, { -758, 10, -3 }, { -29097, 10, -4 }, { -39198, 10, -4 }, { -4261, 10, -3 }, { -25336, 10, -4 }, { -52607, 10, -4 } }, y { { -914, 10, -4 }, { 8883, 10, -4 }, { 22302, 10, -4 }, { 21741, 10, -4 }, { -3245, 10, -4 }, { 10941, 10, -4 }, { -2122, 10, -4 }, { 77, 10, -2 }, { 9814, 10, -4 }, { -15984, 10, -4 }, { -1329, 10, -3 }, { -25126, 10, -4 }, { -23922, 10, -4 }, { -36255, 10, -4 }, { -12551, 10, -4 }, { 419, 10, -4 }, { 11025, 10, -4 }, { 11309, 10, -4 }, { 19091, 10, -4 }, { 5124, 10, -4 }, { 506, 10, -3 }, { 25037, 10, -4 }, { 30469, 10, -4 }, { 31438, 10, -4 }, { 19771, 10, -4 }, { 14681, 10, -4 }, { 9248, 10, -4 }, { -616, 10, -4 }, { 1679, 10, -3 }, { 6063, 10, -4 }, { 201, 10, -4 }, { 14428, 10, -4 }, { 16343, 10, -4 }, { -18154, 10, -4 }, { -12369, 10, -4 }, { -12049, 10, -4 }, { -23286, 10, -4 }, { -34498, 10, -4 }, { -34025, 10, -4 }, { -414, 10, -2 }, { -43295, 10, -4 }, { -13857, 10, -4 }, { 768, 10, -4 }, { 19896, 10, -4 }, { 2303, 10, -3 }, { 27663, 10, -4 }, { 12729, 10, -4 }, { 203, 10, -4 }, { 10589, 10, -4 } }, z { { 15196, 10, -4 }, { -3337, 10, -4 }, { 1921, 10, -4 }, { 16737, 10, -4 }, { 1992, 10, -4 }, { 19382, 10, -4 }, { 12112, 10, -4 }, { 1104, 10, -4 }, { -18785, 10, -4 }, { -4377, 10, -4 }, { 17567, 10, -4 }, { -7181, 10, -4 }, { -4425, 10, -4 }, { 564, 10, -4 }, { -6046, 10, -4 }, { -10672, 10, -4 }, { -11844, 10, -4 }, { -8803, 10, -4 }, { -18158, 10, -4 }, { 1739, 10, -4 }, { 5314, 10, -4 }, { -3515, 10, -4 }, { 9, 10, -3 }, { 20108, 10, -4 }, { 22583, 10, -4 }, { 16611, 10, -4 }, { 30218, 10, -4 }, { -3897, 10, -4 }, { -133, 10, -3 }, { 11901, 10, -4 }, { -23786, 10, -4 }, { -22713, 10, -4 }, { -22287, 10, -4 }, { -6991, 10, -4 }, { 16775, 10, -4 }, { 28532, 10, -4 }, { 17273, 10, -4 }, { -11758, 10, -4 }, { 4759, 10, -4 }, { 8331, 10, -4 }, { -7715, 10, -4 }, { -4552, 10, -4 }, { -16317, 10, -4 }, { -16829, 10, -4 }, { -26712, 10, -4 }, { -13028, 10, -4 }, { -22284, 10, -4 }, { 9257, 10, -4 }, { -1321, 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 "00BA92B900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1257726, 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 { 25373, 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 { "10064457 181 18342181115109085241", "10165383 225 18339656627647944085", "10863032 1 18268142253111251644", "10906281 52 17417539128678418408", "10948715 1 18186236243023247132", "11578080 2 17910969255198235216", "128993 33 18339066160113331325", "13134695 92 17769914801912437550", "13140716 1 18198896101541597816", "13224815 77 18187916266936675573", "13464514 151 17273685649775702320", "13583140 156 16153970427013833327", "13681431 1 17693083077042621751", "14386348 128 18341043094889111173", "14713325 29 18119251911747739558", "14787075 74 16227471765660575093", "14817 1 15288783453221814060", "14955137 171 18047169892162605042", "15295992 7 17917145138553293280", "16945 1 17631717301544860750", "1813 80 16913140127186943758", "18186145 218 18131626798674369061", "18981168 100 18198882864162071873", "20691752 17 18058429002546648545", "21041028 32 17770785615206005944", "21285901 2 8285939942716639923", "21524375 3 18333730238578340722", "23184049 29 9366803930188865926", "23419403 2 17540303861994221418", "23557571 272 17821731590286670677", "23559900 14 17532645729347054525", "238 59 18196908038452559725", "25 1 18202561782887195686", "2637199 183 18059864973353814577", "3323516 105 18340779151752326309", "350125 39 18268984457031790030", "3797600 57 17313387859002580869", "458136 41 18412272713763868455", "49207404 50 18334298652109886277", "495365 180 18048847759865248445", "5845 1 16116778101716347206", "633830 44 17775566455421154833", "6442390 28 18340209716673153163", "81228 2 17761754557550561887" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4263, 10, -1 }, { 668, 10, -2 }, { 308, 10, -2 }, { 18, 10, -1 }, { 663, 10, -2 }, { 246, 10, -2 }, { 3, 10, -1 }, { -372, 10, -2 }, { 35, 10, -2 }, { -46, 10, -2 }, { -2, 10, -1 }, { 21, 10, -2 }, { -71, 10, -2 }, { 99, 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 { 873573, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2444, 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 "2010.05.05" }, value ivec { 2, 1 } } } } }, 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 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.14", "21 0.5", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.06", "5 -0.14", "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 { 58, 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 { "5", "1 1 acceptor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }