REMARK Name = BDB042998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.799 -1.480 1.204 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.040 -0.213 1.277 0.00 0.00 +0.094 C ATOM 3 C LIG 1 0.411 -0.583 -0.094 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.244 0.566 -1.077 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -1.125 1.019 -0.831 0.00 0.00 -0.310 N ATOM 6 C LIG 1 -1.915 -0.024 -0.172 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -0.972 -1.224 -0.035 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.646 -1.502 -0.264 0.00 0.00 +0.094 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.706 1.902 -1.730 0.00 0.00 +0.187 A ATOM 10 C LIG 1 -3.006 2.415 -1.602 0.00 0.00 +0.280 A ATOM 11 N LIG 1 -3.519 3.286 -2.508 0.00 0.00 -0.106 NA ATOM 12 N LIG 1 -2.752 3.670 -3.546 0.00 0.00 -0.134 NA ATOM 13 C LIG 1 -1.504 3.175 -3.628 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -0.937 2.318 -2.763 0.00 0.00 -0.214 NA BRANCH 10 15 ATOM 15 O LIG 1 -3.765 2.066 -0.488 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.012 2.630 -0.386 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -6.155 1.844 -0.562 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -7.429 2.407 -0.452 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -7.543 3.751 -0.116 0.00 0.00 +0.124 A ATOM 20 F LIG 1 -8.759 4.297 0.007 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -6.416 4.537 0.109 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -5.144 3.975 -0.019 0.00 0.00 +0.050 A BRANCH 17 23 ATOM 23 C LIG 1 -6.053 0.416 -0.903 0.00 0.00 +0.250 C ATOM 24 N LIG 1 -6.038 -0.531 0.130 0.00 0.00 -0.295 N ATOM 25 O LIG 1 -6.025 0.128 -2.096 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -6.105 -0.192 1.570 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -5.119 -0.998 2.418 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.531 -0.335 2.108 0.00 0.00 +0.028 C ENDBRANCH 24 26 BRANCH 24 29 ATOM 29 C LIG 1 -6.144 -1.938 -0.275 0.00 0.00 +0.105 C ATOM 30 C LIG 1 -4.807 -2.535 -0.683 0.00 0.00 +0.024 C ENDBRANCH 24 29 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 9 BRANCH 1 31 ATOM 31 C LIG 1 3.182 -1.369 1.724 0.00 0.00 +0.062 C BRANCH 31 32 ATOM 32 C LIG 1 3.741 -2.795 2.039 0.00 0.00 +0.000 C ATOM 33 C LIG 1 2.824 -3.567 3.002 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.019 -3.655 0.804 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.164 -0.469 0.914 0.00 0.00 +0.051 C BRANCH 35 36 ATOM 36 C LIG 1 5.471 -0.137 1.648 0.00 0.00 +0.130 C BRANCH 36 37 ATOM 37 O LIG 1 6.367 -1.248 1.571 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 7.204 -0.980 1.990 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 6.164 1.165 1.145 0.00 0.00 +0.115 C BRANCH 39 40 ATOM 40 N LIG 1 6.563 1.333 -0.266 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 5.455 1.688 -1.142 0.00 0.00 +0.105 C BRANCH 40 42 ATOM 42 C LIG 1 7.394 0.233 -0.772 0.00 0.00 +0.084 C BRANCH 42 44 ATOM 43 C LIG 1 7.394 0.044 -3.329 0.00 0.00 +0.005 C ATOM 44 C LIG 1 8.128 0.538 -2.090 0.00 0.00 +0.012 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 15