REMARK Name = BDB040199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.010 0.159 0.336 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.099 0.208 1.182 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.248 -0.112 2.346 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.204 0.763 0.386 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.508 1.018 0.772 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.378 1.571 -0.176 0.00 0.00 -0.032 A ATOM 7 C LIG 1 2.901 1.853 -1.482 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.575 1.577 -1.864 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.738 1.027 -0.898 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.699 0.630 -0.998 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.691 -1.115 2.387 0.00 0.00 +0.127 A ATOM 12 N LIG 1 -2.482 -0.679 1.991 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.286 -0.308 0.715 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -3.326 -0.373 -0.215 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.591 -0.870 0.146 0.00 0.00 -0.034 A ATOM 16 C LIG 1 -4.743 -1.238 1.498 0.00 0.00 +0.048 A BRANCH 11 19 ATOM 17 C LIG 1 -6.153 -1.697 4.250 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -4.703 -1.720 4.636 0.00 0.00 +0.215 C ATOM 19 N LIG 1 -3.727 -1.417 3.745 0.00 0.00 -0.271 N ATOM 20 H LIG 1 -2.805 -1.359 4.162 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -4.380 -1.998 5.795 0.00 0.00 -0.276 OA ENDBRANCH 11 19 BRANCH 15 22 ATOM 22 C LIG 1 -5.809 -1.008 -0.919 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -6.650 -2.337 -0.864 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -5.696 -2.920 -1.920 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -5.421 -1.473 -2.374 0.00 0.00 +0.012 C BRANCH 22 26 ATOM 26 C LIG 1 -6.653 0.282 -0.937 0.00 0.00 +0.088 C BRANCH 26 27 ATOM 27 C LIG 1 -7.332 0.553 0.362 0.00 0.00 +0.134 A ATOM 28 N LIG 1 -7.118 1.648 1.160 0.00 0.00 -0.320 N ATOM 29 C LIG 1 -6.205 2.735 0.944 0.00 0.00 +0.151 C ATOM 30 C LIG 1 -7.922 1.488 2.246 0.00 0.00 +0.224 A ATOM 31 N LIG 1 -8.583 0.360 2.139 0.00 0.00 -0.138 NA ATOM 32 N LIG 1 -8.220 -0.222 0.947 0.00 0.00 -0.135 NA ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 15 22 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 1.073 1.861 -3.252 0.00 0.00 +0.418 C ATOM 34 F LIG 1 0.052 2.763 -3.250 0.00 0.00 -0.166 F ATOM 35 F LIG 1 0.570 0.747 -3.853 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.015 2.357 -4.098 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 4.809 1.902 0.193 0.00 0.00 +0.120 C BRANCH 37 38 ATOM 38 N LIG 1 5.790 1.286 -0.719 0.00 0.00 -0.293 NA ATOM 39 C LIG 1 6.016 -0.159 -0.400 0.00 0.00 +0.074 C ATOM 40 C LIG 1 7.528 -0.549 -0.281 0.00 0.00 +0.103 C ATOM 41 N LIG 1 8.269 0.292 0.686 0.00 0.00 -0.303 NA ATOM 42 C LIG 1 9.703 0.031 0.598 0.00 0.00 +0.105 C ATOM 43 C LIG 1 7.970 1.722 0.511 0.00 0.00 +0.099 C ATOM 44 C LIG 1 7.060 2.039 -0.694 0.00 0.00 +0.100 C BRANCH 39 45 ATOM 45 C LIG 1 5.253 -1.049 -1.432 0.00 0.00 +0.001 C ATOM 46 C LIG 1 5.686 -0.826 -2.883 0.00 0.00 +0.009 C ATOM 47 C LIG 1 5.341 -2.542 -1.091 0.00 0.00 +0.009 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 9