PC-Compounds ::= { { id { id cid 51403952 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 11, 14, 17, 38, 17, 18, 21, 43, 21, 10, 12, 14, 13, 18, 36, 13, 27, 12, 15, 16, 17, 28, 14, 29, 30, 31, 32, 33, 34, 35, 19, 20, 21, 37, 22, 23, 24, 39, 25, 40, 26, 41, 26, 42, 44 }, order { single, single, double, single, single, double, double, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 13, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 17, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 14, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 18, top 20, bottom 21, below 37, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -18323, 10, -4 }, { -10554, 10, -4 }, { -45696, 10, -4 }, { -50952, 10, -4 }, { 17732, 10, -4 }, { 51707, 10, -4 }, { 43461, 10, -4 }, { -24941, 10, -4 }, { 4737, 10, -4 }, { -20199, 10, -4 }, { -32362, 10, -4 }, { -30787, 10, -4 }, { -7682, 10, -4 }, { -1405, 10, -3 }, { -45469, 10, -4 }, { -30621, 10, -4 }, { -435, 10, -2 }, { 16582, 10, -4 }, { 2822, 10, -3 }, { 28369, 10, -4 }, { 41646, 10, -4 }, { 21338, 10, -4 }, { 35539, 10, -4 }, { 21478, 10, -4 }, { 35678, 10, -4 }, { 28648, 10, -4 }, { -2674, 10, -3 }, { -23756, 10, -4 }, { -6752, 10, -4 }, { -47182, 10, -4 }, { -54064, 10, -4 }, { -45581, 10, -4 }, { -38585, 10, -4 }, { -2107, 10, -3 }, { -31031, 10, -4 }, { 4906, 10, -4 }, { 26712, 10, -4 }, { -54013, 10, -4 }, { 15719, 10, -4 }, { 40969, 10, -4 }, { 15999, 10, -4 }, { 4123, 10, -3 }, { 60311, 10, -4 }, { 28749, 10, -4 } }, y { { -16, 10, -3 }, { 12219, 10, -4 }, { -13438, 10, -4 }, { 7483, 10, -4 }, { 20906, 10, -4 }, { 7352, 10, -4 }, { 24075, 10, -4 }, { 9897, 10, -4 }, { 13498, 10, -4 }, { 15002, 10, -4 }, { -8387, 10, -4 }, { -3347, 10, -4 }, { 20027, 10, -4 }, { 14021, 10, -4 }, { -421, 10, -3 }, { -23561, 10, -4 }, { -2202, 10, -4 }, { 14512, 10, -4 }, { 6871, 10, -4 }, { -7522, 10, -4 }, { 1377, 10, -3 }, { -17348, 10, -4 }, { -10894, 10, -4 }, { -30549, 10, -4 }, { -24093, 10, -4 }, { -33921, 10, -4 }, { 22715, 10, -4 }, { -9617, 10, -4 }, { 30933, 10, -4 }, { 66, 10, -2 }, { -9126, 10, -4 }, { -7096, 10, -4 }, { -2868, 10, -3 }, { -26821, 10, -4 }, { -27103, 10, -4 }, { 7973, 10, -4 }, { 6929, 10, -4 }, { -12892, 10, -4 }, { -14865, 10, -4 }, { -3407, 10, -4 }, { -38198, 10, -4 }, { -26715, 10, -4 }, { 11914, 10, -4 }, { -44195, 10, -4 } }, z { { 20667, 10, -4 }, { -20868, 10, -4 }, { -17954, 10, -4 }, { -10585, 10, -4 }, { -10412, 10, -4 }, { 10848, 10, -4 }, { -2025, 10, -4 }, { -2305, 10, -4 }, { 7337, 10, -4 }, { 10592, 10, -4 }, { 11599, 10, -4 }, { -2908, 10, -4 }, { 3265, 10, -4 }, { -9425, 10, -4 }, { 18406, 10, -4 }, { 1245, 10, -3 }, { -107, 10, -2 }, { 29, 10, -4 }, { 6317, 10, -4 }, { 14, 10, -2 }, { 4326, 10, -4 }, { 8371, 10, -4 }, { -10078, 10, -4 }, { 3861, 10, -4 }, { -14588, 10, -4 }, { -7618, 10, -4 }, { 14758, 10, -4 }, { -8565, 10, -4 }, { 2912, 10, -4 }, { 17881, 10, -4 }, { 13705, 10, -4 }, { 28986, 10, -4 }, { 6929, 10, -4 }, { 8167, 10, -4 }, { 22816, 10, -4 }, { 15875, 10, -4 }, { 17212, 10, -4 }, { -23127, 10, -4 }, { 17333, 10, -4 }, { -15777, 10, -4 }, { 9286, 10, -4 }, { -23547, 10, -4 }, { 9674, 10, -4 }, { -11135, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "03105CB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 696724, 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 { 66337, 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 { "10074138 170 17692220330636307866", "10366900 7 18131066086404171176", "10498660 4 17023198075704599399", "11112241 14 17987226918838939617", "11488393 25 18269845225214803702", "11595378 159 15626502778724815425", "12166972 35 12757145788284544396", "12553582 1 18263374585418907722", "12596602 18 16630240411055150138", "13224815 77 18334021570615713754", "13533116 47 18131068212871625841", "13544653 18 18413109463476659533", "13583140 156 17989484121621730321", "13911987 19 18194126441586340940", "14251757 17 17968089799051724283", "14659021 117 16609967246465061426", "14863182 85 18338808896310139740", "15375358 24 18041273343950624473", "15635459 17 18335700499138602846", "17138139 8 17342070934731802511", "17357779 13 18261402104487309675", "17818456 19 17772199600398396833", "1813 80 17313684727516327945", "200 152 18340198691449834953", "20645477 70 18412536596237757436", "20693207 138 18189904110612811390", "20775530 9 18120102680060263854", "21285901 2 17968921051206357757", "21315764 371 17631440349089786362", "22182313 1 17967258611147385027", "23557571 272 17458635531048513113", "23559900 14 18334294258231923864", "23598288 3 17059212527564573504", "25222932 49 17701809119448887111", "4280585 95 18047747097381597522", "46194498 28 17605286262137246317", "463206 1 17836082647785847711", "474229 33 18338515361181494880", "6287921 2 18264793058824897254", "6913067 236 18262503884274568756", "9709674 26 18336263448907291000" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49374, 10, -2 }, { 1029, 10, -2 }, { 321, 10, -2 }, { 175, 10, -2 }, { 167, 10, -2 }, { 169, 10, -2 }, { -11, 10, -2 }, { 168, 10, -2 }, { -75, 10, -2 }, { -344, 10, -2 }, { -34, 10, -2 }, { 162, 10, -2 }, { 24, 10, -2 }, { 113, 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 { 1042775, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2786, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 29, 15, 46, 31, 22, 2, 41, 24, 37, 9, 39, 19, 42, 43, 23, 5, 45, 25, 14, 44, 17, 28, 36, 27, 13, 11, 18, 21, 8, 26, 32, 12, 35, 20, 40, 34, 16, 30, 7, 10, 6, 47, 33, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.45", "10 0.44", "11 0.23", "12 0.36", "13 0.28", "14 0.58", "17 0.66", "18 0.57", "19 0.27", "2 -0.57", "20 -0.14", "21 0.66", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.65", "36 0.37", "38 0.5", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "44 0.15", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.59", "9 -0.65" } }, { 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 { 68, 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 { "13", "1 19 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 11 15 16 hydrophobe", "3 3 4 17 anion", "3 6 7 21 anion", "6 20 22 23 24 25 26 rings", "7 1 8 10 11 12 13 14 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }