REMARK Name = BDB029984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.105 2.109 -0.522 0.00 0.00 +0.045 S ATOM 2 O LIG 1 0.670 3.405 -0.216 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 0.292 1.499 -1.822 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 0.740 1.030 0.637 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 1.053 1.563 1.467 0.00 0.00 +0.171 HD BRANCH 4 7 ATOM 6 C LIG 1 3.122 0.378 0.726 0.00 0.00 +0.262 C ATOM 7 N LIG 1 1.899 0.175 0.111 0.00 0.00 -0.228 N ATOM 8 H LIG 1 1.842 -0.071 -0.881 0.00 0.00 +0.171 HD ATOM 9 O LIG 1 3.209 0.998 1.784 0.00 0.00 -0.269 OA BRANCH 6 12 ATOM 10 C LIG 1 6.755 -0.530 0.130 0.00 0.00 +0.004 A ATOM 11 C LIG 1 5.573 -0.032 0.705 0.00 0.00 +0.026 A ATOM 12 C LIG 1 4.333 -0.172 0.061 0.00 0.00 +0.075 A ATOM 13 C LIG 1 4.283 -0.818 -1.173 0.00 0.00 +0.154 A ATOM 14 F LIG 1 3.113 -0.964 -1.817 0.00 0.00 -0.203 F ATOM 15 C LIG 1 5.449 -1.317 -1.753 0.00 0.00 +0.077 A ATOM 16 CL LIG 1 5.387 -2.121 -3.276 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 6.679 -1.176 -1.109 0.00 0.00 +0.033 A BRANCH 10 21 ATOM 18 C LIG 1 11.561 -0.436 1.390 0.00 0.00 +0.150 C ATOM 19 N LIG 1 10.125 -0.326 1.390 0.00 0.00 -0.339 N ATOM 20 C LIG 1 9.281 -0.646 0.363 0.00 0.00 +0.115 A ATOM 21 C LIG 1 8.015 -0.367 0.839 0.00 0.00 +0.089 A ATOM 22 N LIG 1 8.090 0.114 2.127 0.00 0.00 -0.236 NA ATOM 23 C LIG 1 9.368 0.126 2.430 0.00 0.00 +0.199 A ENDBRANCH 10 21 ENDBRANCH 6 12 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 -1.626 2.132 -0.073 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -2.509 0.954 -0.516 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -2.857 1.001 -2.009 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -3.745 -0.153 -2.503 0.00 0.00 +0.073 C ATOM 28 C LIG 1 -3.444 -1.523 -1.882 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -2.973 -1.521 -0.428 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -1.961 -0.421 -0.133 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 -5.156 0.231 -2.618 0.00 0.00 -0.312 N ATOM 32 H LIG 1 -5.384 0.719 -3.479 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -6.212 0.334 -1.768 0.00 0.00 +0.218 C ATOM 34 O LIG 1 -7.199 0.945 -2.183 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -6.163 -0.311 -0.403 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 C LIG 1 -7.449 -0.228 0.378 0.00 0.00 -0.021 A ATOM 37 C LIG 1 -8.558 -0.990 0.017 0.00 0.00 +0.114 A ATOM 38 N LIG 1 -9.733 -0.989 0.687 0.00 0.00 -0.263 NA ATOM 39 C LIG 1 -9.820 -0.167 1.754 0.00 0.00 +0.111 A ATOM 40 C LIG 1 -8.784 0.643 2.188 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -7.581 0.609 1.489 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9