REMARK Name = BDB039641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.423 0.078 -0.986 0.00 0.00 -0.037 C ATOM 2 C LIG 1 1.677 -1.083 -1.603 0.00 0.00 +0.051 C ATOM 3 C LIG 1 0.170 -0.806 -1.763 0.00 0.00 +0.089 C ATOM 4 N LIG 1 -0.056 0.545 -2.282 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 0.436 1.565 -1.355 0.00 0.00 +0.112 C ATOM 6 C LIG 1 1.832 1.282 -0.866 0.00 0.00 -0.007 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.361 -0.606 0.385 0.00 0.00 +0.128 A ATOM 8 N LIG 1 5.377 -1.404 0.857 0.00 0.00 -0.214 NA ATOM 9 C LIG 1 4.129 -1.157 0.402 0.00 0.00 +0.221 A ATOM 10 F LIG 1 3.155 -1.936 0.901 0.00 0.00 -0.183 F ATOM 11 C LIG 1 3.797 -0.146 -0.504 0.00 0.00 +0.032 A ATOM 12 C LIG 1 4.845 0.658 -0.966 0.00 0.00 +0.015 A ATOM 13 C LIG 1 6.146 0.430 -0.519 0.00 0.00 +0.034 A BRANCH 7 17 ATOM 14 C LIG 1 9.811 0.051 1.802 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.519 0.219 1.185 0.00 0.00 -0.313 N ATOM 16 H LIG 1 8.053 1.108 1.309 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.744 -0.893 0.886 0.00 0.00 +0.262 C ATOM 18 O LIG 1 8.141 -2.044 1.026 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.419 0.781 -2.768 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 C LIG 1 -2.531 0.757 -1.745 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -3.190 -0.439 -1.432 0.00 0.00 +0.153 A ATOM 22 F LIG 1 -2.838 -1.578 -2.050 0.00 0.00 -0.203 F ATOM 23 C LIG 1 -4.215 -0.472 -0.489 0.00 0.00 +0.104 A ATOM 24 N LIG 1 -4.864 -1.681 -0.182 0.00 0.00 -0.317 N ATOM 25 H LIG 1 -4.582 -2.534 -0.653 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 -5.885 -1.794 0.738 0.00 0.00 +0.275 A ATOM 27 C LIG 1 -6.257 -0.566 1.385 0.00 0.00 +0.135 A ATOM 28 N LIG 1 -5.628 0.614 1.088 0.00 0.00 -0.225 N ATOM 29 N LIG 1 -6.107 1.662 1.789 0.00 0.00 -0.174 NA ATOM 30 C LIG 1 -7.064 1.122 2.548 0.00 0.00 +0.139 A ATOM 31 C LIG 1 -7.210 -0.269 2.344 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.162 -1.192 3.005 0.00 0.00 +0.048 C ATOM 33 O LIG 1 -6.410 -2.881 0.957 0.00 0.00 -0.266 OA ATOM 34 C LIG 1 -4.590 0.712 0.148 0.00 0.00 +0.092 A ATOM 35 C LIG 1 -3.962 1.922 -0.146 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -2.935 1.939 -1.095 0.00 0.00 +0.010 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4