REMARK Name = BDB044564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.534 -1.193 -0.860 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -2.072 -0.294 0.102 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -0.701 -0.053 0.169 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.206 -0.716 -0.705 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -0.286 -1.617 -1.662 0.00 0.00 +0.080 A ATOM 6 N LIG 1 0.504 -2.259 -2.526 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 1.813 -2.002 -2.447 0.00 0.00 +0.223 A ATOM 8 N LIG 1 2.404 -1.187 -1.571 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.604 -0.538 -0.705 0.00 0.00 +0.135 A ATOM 10 C LIG 1 -1.650 -1.852 -1.716 0.00 0.00 +0.078 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 -3.019 0.287 0.897 0.00 0.00 -0.491 OA ATOM 12 C LIG 1 -2.578 1.179 1.913 0.00 0.00 +0.277 C ENDBRANCH 2 11 BRANCH 9 13 ATOM 13 N LIG 1 2.186 0.307 0.272 0.00 0.00 -0.278 N ATOM 14 H LIG 1 1.955 -0.026 1.199 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.421 0.848 0.142 0.00 0.00 +0.164 A ATOM 16 S LIG 1 4.406 1.046 1.549 0.00 0.00 -0.057 S ATOM 17 C LIG 1 5.655 1.736 0.593 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.220 1.822 -0.714 0.00 0.00 +0.124 A ATOM 19 N LIG 1 3.959 1.318 -0.960 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 6.939 2.160 1.229 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 8.040 2.352 0.209 0.00 0.00 +0.222 C ATOM 22 N LIG 1 9.016 1.426 -0.013 0.00 0.00 -0.285 N ATOM 23 H LIG 1 9.743 1.822 -0.601 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.113 3.409 -0.430 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 9.208 0.090 0.378 0.00 0.00 +0.036 A ATOM 26 C LIG 1 10.492 -0.435 0.183 0.00 0.00 +0.061 A ATOM 27 C LIG 1 10.775 -1.753 0.532 0.00 0.00 +0.125 A ATOM 28 F LIG 1 12.014 -2.229 0.353 0.00 0.00 -0.205 F ATOM 29 C LIG 1 9.796 -2.580 1.061 0.00 0.00 +0.038 A ATOM 30 C LIG 1 8.509 -2.079 1.231 0.00 0.00 +0.005 A ATOM 31 C LIG 1 8.217 -0.752 0.885 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 1 32 ATOM 32 O LIG 1 -3.868 -1.500 -0.940 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.529 -0.710 -1.936 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -5.618 0.149 -1.292 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -6.646 -0.700 -0.530 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -7.738 0.039 0.134 0.00 0.00 -0.300 NA BRANCH 36 38 ATOM 37 C LIG 1 -9.277 -0.059 -1.850 0.00 0.00 +0.020 C ATOM 38 C LIG 1 -8.600 0.799 -0.786 0.00 0.00 +0.081 C ENDBRANCH 36 38 BRANCH 36 39 ATOM 39 C LIG 1 -7.271 0.917 1.225 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 -6.518 0.206 2.361 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 O LIG 1 -6.290 1.109 3.445 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 -7.161 1.310 3.829 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 15