REMARK Name = BDB018609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.379 0.182 -0.172 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.428 -0.037 1.200 0.00 0.00 +0.135 A ATOM 3 F LIG 1 0.310 0.699 2.042 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.242 -1.036 1.723 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.037 -1.803 0.869 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.039 -1.563 -0.515 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -1.192 -0.570 -1.030 0.00 0.00 +0.020 A ENDROOT BRANCH 1 16 ATOM 8 C LIG 1 3.390 0.868 2.167 0.00 0.00 +0.032 C ATOM 9 C LIG 1 3.822 0.504 0.746 0.00 0.00 +0.105 C ATOM 10 N LIG 1 4.541 1.601 0.123 0.00 0.00 -0.304 N ATOM 11 C LIG 1 3.955 2.482 -0.751 0.00 0.00 +0.152 A ATOM 12 N LIG 1 4.858 3.354 -1.143 0.00 0.00 -0.132 NA ATOM 13 N LIG 1 6.044 3.039 -0.523 0.00 0.00 -0.127 NA ATOM 14 C LIG 1 2.537 2.385 -1.188 0.00 0.00 +0.184 C ATOM 15 N LIG 1 1.818 1.300 -0.511 0.00 0.00 -0.288 N ATOM 16 C LIG 1 0.443 1.261 -0.748 0.00 0.00 +0.250 C ATOM 17 O LIG 1 -0.139 2.083 -1.454 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 5.854 1.976 0.238 0.00 0.00 +0.190 A ATOM 19 C LIG 1 2.613 0.125 -0.127 0.00 0.00 +0.133 C BRANCH 18 20 ATOM 20 C LIG 1 6.861 1.341 1.038 0.00 0.00 +0.145 A ATOM 21 S LIG 1 8.466 1.960 1.136 0.00 0.00 -0.073 S ATOM 22 C LIG 1 8.888 0.689 2.202 0.00 0.00 +0.067 A ATOM 23 C LIG 1 7.795 -0.121 2.412 0.00 0.00 +0.119 A ATOM 24 N LIG 1 6.641 0.249 1.747 0.00 0.00 -0.244 NA ENDBRANCH 18 20 ENDBRANCH 1 16 BRANCH 6 25 ATOM 25 C LIG 1 -2.912 -2.376 -1.446 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -4.368 -2.449 -1.002 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -5.275 -1.292 -1.221 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -6.589 -1.423 -0.777 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -7.507 -0.379 -0.942 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -7.105 0.806 -1.555 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -5.792 0.944 -2.002 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -7.007 -2.677 -0.129 0.00 0.00 +0.272 A ATOM 33 O LIG 1 -8.153 -2.838 0.276 0.00 0.00 -0.266 OA ATOM 34 N LIG 1 -6.042 -3.646 -0.008 0.00 0.00 -0.242 N ATOM 35 H LIG 1 -6.316 -4.519 0.433 0.00 0.00 +0.192 HD ATOM 36 C LIG 1 -4.877 -0.101 -1.839 0.00 0.00 +0.010 A ATOM 37 N LIG 1 -4.752 -3.551 -0.425 0.00 0.00 -0.175 NA ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 4