REMARK Name = BDB023336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.841 0.561 1.997 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.901 2.005 2.051 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -2.072 -0.276 3.153 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -5.159 -1.012 0.236 0.00 0.00 -0.040 A ATOM 5 C LIG 1 -4.183 -0.620 1.169 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -3.038 0.085 0.765 0.00 0.00 +0.150 A ATOM 7 C LIG 1 -2.852 0.422 -0.574 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.793 0.023 -1.518 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -4.934 -0.677 -1.115 0.00 0.00 +0.008 A BRANCH 4 11 ATOM 10 C LIG 1 -6.537 -2.067 2.154 0.00 0.00 +0.015 C ATOM 11 C LIG 1 -6.430 -1.784 0.638 0.00 0.00 -0.013 C ATOM 12 C LIG 1 -6.457 -3.148 -0.084 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -7.680 -0.971 0.237 0.00 0.00 +0.015 C ENDBRANCH 4 11 BRANCH 7 14 ATOM 14 O LIG 1 -1.708 1.040 -0.999 0.00 0.00 -0.481 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.947 2.441 -1.268 0.00 0.00 +0.342 C BRANCH 15 16 ATOM 16 C LIG 1 -0.627 3.140 -1.552 0.00 0.00 +0.424 C ATOM 17 F LIG 1 -0.063 2.665 -2.687 0.00 0.00 -0.167 F ATOM 18 F LIG 1 0.258 2.951 -0.548 0.00 0.00 -0.167 F ATOM 19 F LIG 1 -0.804 4.470 -1.710 0.00 0.00 -0.167 F ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 6 BRANCH 1 20 ATOM 20 N LIG 1 -0.401 0.104 1.301 0.00 0.00 -0.179 N ATOM 21 H LIG 1 -0.451 -0.095 0.310 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 0.830 0.407 1.903 0.00 0.00 +0.298 C ATOM 23 O LIG 1 0.917 0.807 3.054 0.00 0.00 -0.265 OA BRANCH 22 24 ATOM 24 C LIG 1 1.966 0.192 1.026 0.00 0.00 +0.192 A ATOM 25 O LIG 1 3.218 0.442 1.534 0.00 0.00 -0.450 OA ATOM 26 C LIG 1 4.126 0.186 0.557 0.00 0.00 +0.140 A ATOM 27 C LIG 1 3.482 -0.235 -0.594 0.00 0.00 +0.056 A ATOM 28 C LIG 1 4.275 -0.548 -1.704 0.00 0.00 +0.136 A ATOM 29 C LIG 1 5.666 -0.423 -1.626 0.00 0.00 +0.062 A ATOM 30 C LIG 1 6.293 0.018 -0.451 0.00 0.00 +0.036 A ATOM 31 F LIG 1 3.712 -0.970 -2.845 0.00 0.00 -0.205 F ATOM 32 C LIG 1 5.509 0.322 0.677 0.00 0.00 +0.070 A ATOM 33 C LIG 1 2.095 -0.232 -0.289 0.00 0.00 +0.066 A BRANCH 30 34 ATOM 34 N LIG 1 7.700 0.124 -0.388 0.00 0.00 -0.330 N ATOM 35 C LIG 1 8.605 0.340 -1.482 0.00 0.00 +0.106 C ATOM 36 C LIG 1 9.659 0.695 -0.429 0.00 0.00 +0.038 C ATOM 37 C LIG 1 8.468 0.955 0.498 0.00 0.00 +0.106 C ENDBRANCH 30 34 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 8