REMARK Name = BDB010964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.098 -0.222 0.806 0.00 0.00 -0.031 A ATOM 2 C LIG 1 -2.760 -0.245 0.350 0.00 0.00 +0.032 A ATOM 3 C LIG 1 -1.960 -1.404 0.386 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -2.496 -2.592 0.891 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -3.813 -2.605 1.360 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.594 -1.440 1.310 0.00 0.00 +0.017 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.621 -1.343 -0.102 0.00 0.00 -0.239 N ATOM 8 N LIG 1 -0.111 -0.173 -0.564 0.00 0.00 -0.166 NA ATOM 9 C LIG 1 1.146 -0.438 -0.945 0.00 0.00 +0.094 A ATOM 10 C LIG 1 1.435 -1.823 -0.705 0.00 0.00 +0.032 A ATOM 11 C LIG 1 2.633 -2.496 -0.962 0.00 0.00 +0.066 A ATOM 12 C LIG 1 3.583 -1.598 -1.518 0.00 0.00 +0.018 A ATOM 13 C LIG 1 3.350 -0.199 -1.777 0.00 0.00 -0.031 A ATOM 14 C LIG 1 2.108 0.421 -1.497 0.00 0.00 +0.035 A ATOM 15 C LIG 1 0.300 -2.370 -0.171 0.00 0.00 +0.123 A BRANCH 11 16 ATOM 16 C LIG 1 2.930 -3.938 -0.702 0.00 0.00 +0.418 C ATOM 17 F LIG 1 2.064 -4.774 -1.341 0.00 0.00 -0.166 F ATOM 18 F LIG 1 2.844 -4.259 0.620 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.175 -4.322 -1.097 0.00 0.00 -0.166 F ENDBRANCH 11 16 BRANCH 13 20 ATOM 20 C LIG 1 4.468 0.633 -2.387 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 N LIG 1 5.708 0.591 -1.597 0.00 0.00 -0.298 NA ATOM 22 C LIG 1 6.842 1.085 -2.400 0.00 0.00 +0.088 C ATOM 23 C LIG 1 8.123 1.384 -1.588 0.00 0.00 +0.000 C ATOM 24 C LIG 1 8.376 2.889 -1.458 0.00 0.00 +0.009 C ATOM 25 C LIG 1 8.075 0.710 -0.214 0.00 0.00 +0.006 C ATOM 26 C LIG 1 6.804 1.059 0.561 0.00 0.00 +0.016 C ATOM 27 C LIG 1 5.593 1.331 -0.339 0.00 0.00 +0.085 C ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 3 7 BRANCH 1 31 ATOM 28 C LIG 1 -5.827 3.163 3.480 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -5.250 2.012 2.682 0.00 0.00 -0.012 C ATOM 30 C LIG 1 -6.208 1.310 1.690 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -4.983 1.125 0.723 0.00 0.00 +0.056 C ATOM 32 C LIG 1 -4.383 2.386 1.457 0.00 0.00 +0.022 C BRANCH 31 33 ATOM 33 C LIG 1 -5.369 1.419 -0.782 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -6.177 0.676 -1.598 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -6.862 -0.549 -1.292 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -6.202 1.324 -2.795 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -5.457 2.402 -2.726 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -4.926 2.460 -1.459 0.00 0.00 -0.134 NA ENDBRANCH 31 33 ENDBRANCH 1 31 BRANCH 5 39 ATOM 39 C LIG 1 -4.448 -3.843 1.883 0.00 0.00 +0.242 C ATOM 40 O LIG 1 -5.661 -4.002 1.842 0.00 0.00 -0.270 OA ATOM 41 N LIG 1 -3.628 -4.783 2.442 0.00 0.00 -0.325 N ATOM 42 H LIG 1 -4.097 -5.553 2.906 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 -2.695 -4.562 2.758 0.00 0.00 +0.145 HD ENDBRANCH 5 39 TORSDOF 7