REMARK Name = BDB021677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.735 0.314 -0.250 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -0.492 1.392 0.616 0.00 0.00 +0.307 C ATOM 3 N LIG 1 0.817 1.824 0.618 0.00 0.00 -0.269 N ATOM 4 H LIG 1 1.493 1.135 0.326 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -1.379 1.874 1.316 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -2.070 -0.323 -0.253 0.00 0.00 +0.080 C ATOM 7 C LIG 1 -3.156 0.582 -0.833 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -4.494 -0.161 -0.914 0.00 0.00 +0.086 C ATOM 9 N LIG 1 -4.754 -1.109 0.193 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 -3.984 -0.745 1.387 0.00 0.00 +0.086 C ATOM 11 C LIG 1 -2.483 -0.894 1.115 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 -6.208 -1.290 0.422 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -6.546 -2.129 1.667 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -6.941 -1.894 -0.810 0.00 0.00 +0.018 C BRANCH 14 15 ATOM 15 C LIG 1 -6.690 -3.374 -1.131 0.00 0.00 -0.002 C ATOM 16 C LIG 1 -5.267 -3.716 -1.537 0.00 0.00 +0.004 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 6 BRANCH 3 17 ATOM 17 C LIG 1 1.351 2.959 1.261 0.00 0.00 +0.035 A ATOM 18 C LIG 1 2.747 3.062 1.323 0.00 0.00 +0.035 A ATOM 19 C LIG 1 3.367 4.159 1.948 0.00 0.00 +0.057 A ATOM 20 C LIG 1 2.566 5.171 2.492 0.00 0.00 +0.012 A ATOM 21 C LIG 1 1.177 5.082 2.418 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.573 3.981 1.805 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 4.873 4.244 2.000 0.00 0.00 +0.417 C ATOM 24 F LIG 1 5.330 5.164 2.899 0.00 0.00 -0.166 F ATOM 25 F LIG 1 5.446 3.060 2.360 0.00 0.00 -0.166 F ATOM 26 F LIG 1 5.410 4.591 0.801 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 0.122 0.033 -1.409 0.00 0.00 +0.144 C BRANCH 27 30 ATOM 28 C LIG 1 3.700 -1.301 -1.171 0.00 0.00 -0.032 A ATOM 29 C LIG 1 2.590 -0.496 -1.476 0.00 0.00 +0.010 A ATOM 30 C LIG 1 1.294 -0.864 -1.081 0.00 0.00 -0.030 A ATOM 31 C LIG 1 1.119 -2.074 -0.397 0.00 0.00 +0.005 A ATOM 32 C LIG 1 2.215 -2.882 -0.091 0.00 0.00 +0.001 A ATOM 33 C LIG 1 3.501 -2.495 -0.469 0.00 0.00 +0.005 A BRANCH 28 34 ATOM 34 C LIG 1 5.085 -0.847 -1.562 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 N LIG 1 5.526 0.241 -0.686 0.00 0.00 -0.186 NA ATOM 36 H LIG 1 5.527 0.025 0.311 0.00 0.00 +0.148 HD BRANCH 35 37 ATOM 37 S LIG 1 6.908 1.086 -1.151 0.00 0.00 +0.051 S ATOM 38 O LIG 1 6.725 1.463 -2.535 0.00 0.00 -0.154 OA ATOM 39 O LIG 1 7.105 2.085 -0.124 0.00 0.00 -0.154 OA BRANCH 37 41 ATOM 40 C LIG 1 8.574 -0.590 0.112 0.00 0.00 +0.030 C ATOM 41 C LIG 1 8.205 -0.064 -1.066 0.00 0.00 +0.145 C ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 12