REMARK Name = BDB054038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.844 0.765 -0.521 0.00 0.00 +0.131 A ATOM 2 N LIG 1 0.406 0.248 -0.355 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 1.333 1.072 0.172 0.00 0.00 +0.138 A ATOM 4 C LIG 1 0.985 2.381 0.533 0.00 0.00 +0.154 A ATOM 5 N LIG 1 -0.251 2.915 0.355 0.00 0.00 -0.258 NA ATOM 6 C LIG 1 -1.163 2.071 -0.177 0.00 0.00 +0.142 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.849 -0.131 -1.144 0.00 0.00 +0.215 C ATOM 8 O LIG 1 -1.531 -0.816 -2.113 0.00 0.00 -0.285 OA BRANCH 7 15 ATOM 9 N LIG 1 -5.450 -0.163 -0.627 0.00 0.00 -0.329 N ATOM 10 C LIG 1 -5.063 -0.103 0.689 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -3.673 -0.130 0.738 0.00 0.00 +0.069 A ATOM 12 C LIG 1 -3.101 -0.147 2.021 0.00 0.00 +0.129 A ATOM 13 N LIG 1 -3.904 -0.077 3.099 0.00 0.00 -0.220 NA ATOM 14 C LIG 1 -5.234 -0.024 2.905 0.00 0.00 +0.225 A ATOM 15 C LIG 1 -3.208 -0.142 -0.617 0.00 0.00 +0.054 A ATOM 16 N LIG 1 -5.897 -0.045 1.741 0.00 0.00 -0.218 NA ATOM 17 C LIG 1 -4.334 -0.206 -1.424 0.00 0.00 +0.100 A BRANCH 9 19 ATOM 18 C LIG 1 -7.156 -1.494 -1.824 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -6.834 -0.189 -1.097 0.00 0.00 +0.083 C ATOM 20 C LIG 1 -7.155 1.028 -1.965 0.00 0.00 +0.030 C ENDBRANCH 9 19 BRANCH 12 21 ATOM 21 N LIG 1 -1.740 -0.252 2.272 0.00 0.00 -0.343 N ATOM 22 H LIG 1 -1.236 -0.886 1.664 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 -1.595 -0.429 3.262 0.00 0.00 +0.144 HD ENDBRANCH 12 21 ENDBRANCH 7 15 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 N LIG 1 2.643 0.614 0.410 0.00 0.00 -0.323 N ATOM 25 H LIG 1 3.289 1.298 0.019 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 2.931 -0.756 -0.075 0.00 0.00 +0.098 C ATOM 27 C LIG 1 4.459 -1.096 -0.132 0.00 0.00 +0.126 C ATOM 28 N LIG 1 4.774 -1.616 1.196 0.00 0.00 -0.295 N ATOM 29 C LIG 1 5.958 -2.228 1.517 0.00 0.00 +0.328 C ATOM 30 O LIG 1 6.168 -2.876 2.534 0.00 0.00 -0.279 OA ATOM 31 C LIG 1 3.571 -1.821 1.979 0.00 0.00 +0.110 C ATOM 32 C LIG 1 2.440 -1.780 0.958 0.00 0.00 +0.043 C BRANCH 27 33 ATOM 33 C LIG 1 5.347 0.040 -0.606 0.00 0.00 -0.025 A ATOM 34 C LIG 1 5.545 0.229 -1.985 0.00 0.00 +0.008 A ATOM 35 C LIG 1 6.336 1.281 -2.451 0.00 0.00 +0.038 A ATOM 36 C LIG 1 6.926 2.151 -1.543 0.00 0.00 +0.123 A ATOM 37 F LIG 1 7.682 3.161 -1.992 0.00 0.00 -0.205 F ATOM 38 C LIG 1 6.738 1.992 -0.176 0.00 0.00 +0.038 A ATOM 39 C LIG 1 5.948 0.941 0.293 0.00 0.00 +0.008 A ENDBRANCH 27 33 ENDBRANCH 24 26 ENDBRANCH 3 24 TORSDOF 7