PC-Compounds ::= { { id { id cid 65326140 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 16, 9, 10, 17, 20, 5, 6, 21, 22, 7, 8, 14, 23, 24, 11, 25, 12, 26, 11, 12, 13, 27, 28, 29, 30, 15, 16, 31, 32, 33, 17, 34, 18, 19, 19, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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, 38, 39 }, conformers { { x { { -1961, 10, -3 }, { -118, 10, -4 }, { -50115, 10, -4 }, { 55978, 10, -4 }, { 41153, 10, -4 }, { 61491, 10, -4 }, { 32951, 10, -4 }, { 35483, 10, -4 }, { 13414, 10, -4 }, { -7906, 10, -4 }, { 19082, 10, -4 }, { 21615, 10, -4 }, { -22464, 10, -4 }, { 76642, 10, -4 }, { -29597, 10, -4 }, { -28887, 10, -4 }, { -43152, 10, -4 }, { -42443, 10, -4 }, { -49574, 10, -4 }, { -63943, 10, -4 }, { 60668, 10, -4 }, { 58858, 10, -4 }, { 57106, 10, -4 }, { 58586, 10, -4 }, { 37257, 10, -4 }, { 41763, 10, -4 }, { -5747, 10, -4 }, { -5754, 10, -4 }, { 13357, 10, -4 }, { 17254, 10, -4 }, { 80271, 10, -4 }, { 79886, 10, -4 }, { 81352, 10, -4 }, { -24709, 10, -4 }, { -47608, 10, -4 }, { -6007, 10, -3 }, { -67905, 10, -4 }, { -65349, 10, -4 }, { -69606, 10, -4 } }, y { { -30806, 10, -4 }, { -3709, 10, -4 }, { 21317, 10, -4 }, { -1541, 10, -4 }, { -2118, 10, -4 }, { 12621, 10, -4 }, { -77, 10, -4 }, { -4696, 10, -4 }, { -3193, 10, -4 }, { -1532, 10, -4 }, { -615, 10, -4 }, { -5234, 10, -4 }, { -2175, 10, -4 }, { 13074, 10, -4 }, { 979, 10, -3 }, { -14286, 10, -4 }, { 9645, 10, -4 }, { -14433, 10, -4 }, { -2468, 10, -4 }, { 20435, 10, -4 }, { -8481, 10, -4 }, { -5146, 10, -4 }, { 19512, 10, -4 }, { 16287, 10, -4 }, { 1955, 10, -4 }, { -6284, 10, -4 }, { -8983, 10, -4 }, { 8421, 10, -4 }, { 1054, 10, -4 }, { -7241, 10, -4 }, { 23277, 10, -4 }, { 9817, 10, -4 }, { 6589, 10, -4 }, { 19304, 10, -4 }, { -2378, 10, -3 }, { -3304, 10, -4 }, { 30642, 10, -4 }, { 16369, 10, -4 }, { 14878, 10, -4 } }, z { { -2385, 10, -4 }, { 4059, 10, -4 }, { 571, 10, -4 }, { -1547, 10, -4 }, { -63, 10, -4 }, { 636, 10, -4 }, { -11159, 10, -4 }, { 12419, 10, -4 }, { 2706, 10, -4 }, { -7697, 10, -4 }, { -9776, 10, -4 }, { 13804, 10, -4 }, { -412, 10, -3 }, { -554, 10, -4 }, { -3411, 10, -4 }, { -1543, 10, -4 }, { -123, 10, -4 }, { 1743, 10, -4 }, { 2452, 10, -4 }, { 3986, 10, -4 }, { 5549, 10, -4 }, { -11509, 10, -4 }, { -6685, 10, -4 }, { 10558, 10, -4 }, { -2093, 10, -3 }, { 21146, 10, -4 }, { -15459, 10, -4 }, { -11816, 10, -4 }, { -18832, 10, -4 }, { 23552, 10, -4 }, { 1035, 10, -4 }, { -10489, 10, -4 }, { 6901, 10, -4 }, { -5369, 10, -4 }, { 3782, 10, -4 }, { 5059, 10, -4 }, { 408, 10, -3 }, { 14058, 10, -4 }, { -3565, 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 "03E4CC3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635538, 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 { 30447, 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 { "10354089 29 17312827048148172452", "10366900 7 16559031579996581866", "10411042 1 17907296912522027263", "106641 1 18113908156873175857", "11315181 36 18114180882320775383", "11796584 16 18273216379226026006", "12107183 9 17393590398823640048", "12166972 35 12031781478839995042", "12236239 1 18186518800278936322", "12403259 415 17560793376867455699", "12596602 18 18334295361869590848", "12616971 3 16732709367162257678", "12788726 201 17560240215218115256", "13668630 136 12175614075353170357", "14251764 18 18114184142433048557", "14849402 71 17677622037282189628", "14933364 13 18412266155807632836", "15048467 5 18411418401908691732", "15183329 4 13830134975343166516", "15188451 53 9151170939612446088", "15778101 99 18411139142723343848", "19377110 9 17168132434767019848", "20281389 69 18261673683833120004", "20621476 66 18410578383356321736", "20645477 56 18413669102279002727", "20681677 155 18408322198412948834", "21033648 29 17703776042223071106", "21065198 48 18259978267162961571", "21641784 216 16773536433658579320", "21709351 56 16558741364703219580", "21792961 116 17418103096570171758", "220451 1 17821727235221286010", "22224240 67 16877664564873267401", "23402539 116 18412541020096322350", "23536379 177 18410855465251466602", "23559900 14 18201727197722286910", "2916195 48 18411978100687882192", "300161 21 18040429979966883879", "34797466 226 17987811833819523740", "4073 2 18187932819952098722", "5104073 3 18040713662625493658", "5385378 56 18125731089347491027", "542803 24 18411134740677297030", "5718773 13 7853558098832485017", "5758199 1 17676207996624436888", "59755656 520 18271236141487987751", "6327066 14 18264201427639406629", "7226269 152 18131073710298091129" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40579, 10, -2 }, { 1716, 10, -2 }, { 212, 10, -2 }, { 97, 10, -2 }, { 1491, 10, -2 }, { 74, 10, -2 }, { -9, 10, -2 }, { -1065, 10, -2 }, { -102, 10, -2 }, { -366, 10, -2 }, { 0, 10, 0 }, { 65, 10, -2 }, { 11, 10, -2 }, { -47, 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 { 836071, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2394, 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, 44, 39, 23, 55, 64, 75, 72, 14, 45, 22, 88, 25, 63, 29, 46, 6, 70, 18, 79, 13, 35, 31, 21, 51, 53, 56, 24, 27, 77, 36, 65, 61, 40, 47, 82, 4, 3, 89, 43, 76, 17, 7, 66, 5, 12, 84, 50, 54, 38, 68, 8, 58, 32, 73, 41, 49, 34, 74, 19, 67, 69, 28, 15, 80, 20, 30, 62, 81, 71, 16, 85, 33, 48, 26, 57, 90, 37, 9, 60, 42, 87, 59, 2, 11, 10, 52, 86, 83, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.11", "10 0.42", "11 -0.15", "12 -0.15", "13 -0.14", "15 -0.15", "16 0.11", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "25 0.15", "26 0.15", "29 0.15", "3 -0.36", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.14", "5 -0.14", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { "6", "1 1 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 13 15 16 17 18 19 rings", "6 5 7 8 9 11 12 rings" } } }, count { heavy-atom 20, 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 1 } } }