REMARK Name = BDB031978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.364 -3.180 2.447 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.405 -2.536 1.335 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.446 -3.377 0.680 0.00 0.00 +0.259 A ATOM 4 O LIG 1 -1.630 -4.524 1.083 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -2.150 -2.802 -0.375 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -3.084 -3.663 -1.097 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -2.001 -1.465 -0.778 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.044 -0.720 -0.165 0.00 0.00 +0.118 A ATOM 9 C LIG 1 -0.208 -1.290 0.877 0.00 0.00 +0.152 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -0.874 0.697 -0.623 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.809 1.629 0.389 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.846 1.314 1.351 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -0.852 0.976 -1.820 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.667 3.025 0.133 0.00 0.00 +0.073 C ATOM 15 C LIG 1 0.680 3.621 -0.167 0.00 0.00 +0.024 C ATOM 16 C LIG 1 0.005 3.920 1.139 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 -2.805 -0.953 -1.802 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -2.289 -0.255 -2.362 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.100 -0.397 -1.569 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -4.702 0.363 -2.588 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -4.020 0.603 -3.719 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.984 0.890 -2.459 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.701 0.643 -1.294 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.616 1.417 -1.075 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.144 -0.128 -0.274 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.853 -0.653 -0.416 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 0.751 -0.461 1.438 0.00 0.00 -0.455 OA BRANCH 27 28 ATOM 28 C LIG 1 1.989 -0.357 0.839 0.00 0.00 +0.129 A ATOM 29 C LIG 1 2.848 0.584 1.415 0.00 0.00 +0.053 A ATOM 30 C LIG 1 4.134 0.802 0.894 0.00 0.00 -0.006 A ATOM 31 C LIG 1 5.030 1.823 1.544 0.00 0.00 +0.144 C ATOM 32 N LIG 1 6.215 2.183 0.767 0.00 0.00 -0.173 NA ATOM 33 H LIG 1 6.053 2.861 0.025 0.00 0.00 +0.150 HD ATOM 34 S LIG 1 7.047 0.877 0.154 0.00 0.00 +0.110 S ATOM 35 N LIG 1 5.825 0.269 -0.813 0.00 0.00 -0.206 N ATOM 36 H LIG 1 6.183 -0.500 -1.379 0.00 0.00 +0.175 HD ATOM 37 O LIG 1 8.080 1.372 -0.720 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 7.312 -0.064 1.213 0.00 0.00 -0.138 OA ATOM 39 C LIG 1 4.569 0.021 -0.182 0.00 0.00 +0.054 A ATOM 40 C LIG 1 3.700 -0.893 -0.781 0.00 0.00 +0.028 A ATOM 41 C LIG 1 2.417 -1.095 -0.264 0.00 0.00 +0.048 A ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 6