REMARK Name = BDB017925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.994 1.690 -0.540 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -2.361 0.261 -0.516 0.00 0.00 -0.257 N ATOM 3 C LIG 1 -1.236 -0.546 -0.607 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.171 -1.740 -0.827 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.075 0.298 -0.336 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.250 -0.086 -0.175 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.211 0.903 0.082 0.00 0.00 -0.013 A ATOM 8 C LIG 1 1.758 2.248 0.173 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.414 2.594 -0.002 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.059 3.883 0.063 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.514 1.610 -0.248 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.732 2.561 0.484 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.938 3.936 0.249 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.588 4.746 1.185 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.031 4.198 2.383 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.832 5.190 3.537 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.817 2.851 2.657 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.164 2.044 1.720 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -3.242 2.292 -2.566 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -2.006 2.200 -1.882 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 3.708 0.607 0.281 0.00 0.00 +0.091 C ATOM 22 C LIG 1 4.532 1.327 -0.803 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 4.097 -0.908 0.404 0.00 0.00 +0.027 C ATOM 24 C LIG 1 5.462 -1.119 1.104 0.00 0.00 +0.022 C ATOM 25 C LIG 1 5.971 -2.546 0.910 0.00 0.00 +0.084 C ATOM 26 N LIG 1 6.152 -2.926 -0.496 0.00 0.00 -0.305 NA ATOM 27 C LIG 1 7.563 -3.030 -0.858 0.00 0.00 +0.104 C ATOM 28 C LIG 1 5.434 -2.067 -1.443 0.00 0.00 +0.084 C ATOM 29 C LIG 1 4.045 -1.694 -0.927 0.00 0.00 +0.022 C ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 O LIG 1 4.055 1.228 1.533 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 3.404 0.931 2.192 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 7 21 BRANCH 2 32 ATOM 32 C LIG 1 -3.684 -0.233 -0.869 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 -4.264 -1.354 -0.020 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -5.424 -2.053 -0.439 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -5.944 -3.104 0.339 0.00 0.00 +0.035 A ATOM 36 C LIG 1 -5.340 -3.452 1.540 0.00 0.00 +0.042 A ATOM 37 CL LIG 1 -5.989 -4.730 2.490 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -4.213 -2.769 1.978 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.683 -1.732 1.206 0.00 0.00 +0.007 A BRANCH 34 40 ATOM 40 C LIG 1 -6.171 -1.777 -1.694 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -6.843 -2.585 -2.309 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -6.123 -0.492 -2.083 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -6.712 -0.477 -2.869 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9