REMARK Name = BDB041537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.869 -2.125 0.330 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.579 -1.909 0.638 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.951 -0.832 0.118 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.605 0.050 -0.737 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.945 -0.158 -1.107 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -4.554 -1.291 -0.547 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.606 -0.650 0.490 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.256 0.366 0.107 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.083 1.328 -0.618 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.536 0.100 0.778 0.00 0.00 +0.043 A ATOM 11 C LIG 1 1.406 -1.055 1.546 0.00 0.00 -0.004 A ATOM 12 C LIG 1 2.472 -1.519 2.300 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.677 -0.798 2.239 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.807 0.371 1.452 0.00 0.00 -0.032 A ATOM 15 C LIG 1 2.708 0.829 0.713 0.00 0.00 +0.018 A ATOM 16 C LIG 1 0.025 -1.602 1.390 0.00 0.00 +0.152 C BRANCH 12 17 ATOM 17 S LIG 1 2.324 -3.001 3.273 0.00 0.00 -0.128 S ATOM 18 C LIG 1 2.779 -2.358 4.905 0.00 0.00 +0.090 C ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 5.120 1.127 1.405 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 5.711 1.153 0.061 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 6.666 2.265 -0.066 0.00 0.00 +0.088 C ATOM 22 C LIG 1 7.600 2.093 -1.272 0.00 0.00 +0.000 C ATOM 23 C LIG 1 8.479 3.326 -1.475 0.00 0.00 +0.009 C ATOM 24 C LIG 1 8.460 0.829 -1.110 0.00 0.00 +0.006 C ATOM 25 C LIG 1 7.774 -0.236 -0.256 0.00 0.00 +0.016 C ATOM 26 C LIG 1 6.254 -0.147 -0.360 0.00 0.00 +0.085 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -4.724 0.837 -2.088 0.00 0.00 +0.049 C ATOM 28 C LIG 1 -3.932 1.387 -3.312 0.00 0.00 +0.174 C ATOM 29 O LIG 1 -5.093 1.192 -4.168 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -5.600 0.217 -3.215 0.00 0.00 +0.174 C BRANCH 27 31 ATOM 31 C LIG 1 -5.397 1.989 -1.311 0.00 0.00 +0.092 C BRANCH 31 32 ATOM 32 C LIG 1 -6.652 1.581 -0.612 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -7.914 2.010 -0.938 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -8.293 2.925 -1.981 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -8.762 1.387 -0.075 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -8.075 0.623 0.740 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -6.748 0.756 0.411 0.00 0.00 -0.135 NA ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 5 27 BRANCH 1 38 ATOM 38 N LIG 1 -4.566 -3.228 0.859 0.00 0.00 -0.329 N ATOM 39 H LIG 1 -5.441 -2.877 1.245 0.00 0.00 +0.147 HD BRANCH 38 41 ATOM 40 C LIG 1 -2.954 -5.063 1.140 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -3.839 -4.038 1.832 0.00 0.00 +0.099 C ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 9