REMARK Name = BDB054209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.268 -2.276 1.694 0.00 0.00 -0.008 A ATOM 2 C LIG 1 -1.012 -2.337 1.006 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.665 -1.038 0.631 0.00 0.00 +0.052 A ATOM 4 C LIG 1 0.510 -0.762 -0.094 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.359 -1.823 -0.454 0.00 0.00 +0.035 A ATOM 6 C LIG 1 1.046 -3.115 -0.045 0.00 0.00 +0.024 A ATOM 7 N LIG 1 -1.660 -0.206 1.099 0.00 0.00 -0.337 N ATOM 8 C LIG 1 -0.131 -3.385 0.671 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -2.618 -0.939 1.751 0.00 0.00 +0.092 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.526 -1.472 -1.172 0.00 0.00 -0.297 N ATOM 11 H LIG 1 2.649 -0.477 -1.286 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 3.394 -2.214 -1.932 0.00 0.00 +0.135 C ATOM 13 S LIG 1 3.219 -3.758 -2.542 0.00 0.00 -0.019 S BRANCH 12 14 ATOM 14 N LIG 1 4.565 -1.573 -2.256 0.00 0.00 -0.326 N ATOM 15 H LIG 1 5.210 -2.184 -2.748 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 5.128 -0.389 -1.617 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 6.484 -0.001 -2.210 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 7.060 1.212 -1.553 0.00 0.00 -0.021 A ATOM 19 C LIG 1 7.747 1.261 -0.297 0.00 0.00 +0.003 A ATOM 20 C LIG 1 8.104 2.590 -0.068 0.00 0.00 +0.047 A ATOM 21 C LIG 1 8.795 3.003 1.079 0.00 0.00 +0.026 A ATOM 22 C LIG 1 9.131 2.025 2.020 0.00 0.00 +0.002 A ATOM 23 C LIG 1 8.788 0.690 1.821 0.00 0.00 +0.001 A ATOM 24 N LIG 1 7.659 3.320 -1.145 0.00 0.00 -0.360 N ATOM 25 H LIG 1 7.789 4.317 -1.254 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 8.097 0.295 0.669 0.00 0.00 +0.010 A ATOM 27 C LIG 1 7.029 2.503 -2.043 0.00 0.00 +0.087 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 5 10 BRANCH 1 28 ATOM 28 C LIG 1 -3.026 -3.425 2.292 0.00 0.00 +0.121 C BRANCH 28 33 ATOM 29 C LIG 1 -6.370 -6.104 0.603 0.00 0.00 +0.105 C ATOM 30 N LIG 1 -6.202 -4.902 -0.216 0.00 0.00 -0.303 NA ATOM 31 C LIG 1 -4.844 -4.846 -0.791 0.00 0.00 +0.099 C ATOM 32 C LIG 1 -3.690 -4.597 0.221 0.00 0.00 +0.100 C ATOM 33 N LIG 1 -4.117 -3.929 1.459 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 -5.205 -2.986 1.204 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -6.450 -3.678 0.580 0.00 0.00 +0.099 C ENDBRANCH 28 33 ENDBRANCH 1 28 BRANCH 7 36 ATOM 36 C LIG 1 -1.653 1.252 1.039 0.00 0.00 +0.217 C BRANCH 36 37 ATOM 37 C LIG 1 -2.139 1.816 -0.286 0.00 0.00 +0.235 C ATOM 38 N LIG 1 -2.483 3.166 -0.296 0.00 0.00 -0.298 N ATOM 39 C LIG 1 -3.018 3.751 -1.531 0.00 0.00 +0.123 C ATOM 40 C LIG 1 -3.938 4.948 -1.238 0.00 0.00 +0.103 C ATOM 41 N LIG 1 -3.268 6.040 -0.503 0.00 0.00 -0.302 NA ATOM 42 C LIG 1 -4.244 6.874 0.192 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -2.208 5.553 0.398 0.00 0.00 +0.103 C ATOM 44 C LIG 1 -2.343 4.083 0.841 0.00 0.00 +0.123 C ATOM 45 O LIG 1 -2.209 1.137 -1.310 0.00 0.00 -0.274 OA ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 10