REMARK Name = BDB021057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.764 6.328 2.677 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -3.597 5.074 1.982 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -4.415 4.484 1.959 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.429 4.370 2.143 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.389 3.161 1.459 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -1.157 2.390 1.632 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.288 1.019 1.067 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.370 0.613 0.322 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.173 -0.687 -0.068 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.999 -1.112 0.356 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.501 1.472 0.042 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.454 -0.081 1.082 0.00 0.00 +0.097 A ATOM 13 C LIG 1 -3.117 2.938 0.205 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -1.506 4.777 2.842 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.853 -0.166 1.702 0.00 0.00 +0.046 A ATOM 16 C LIG 1 2.020 -0.435 0.934 0.00 0.00 +0.012 A ATOM 17 C LIG 1 3.274 -0.499 1.582 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.432 -0.749 0.830 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.333 -0.926 -0.545 0.00 0.00 +0.075 A ATOM 20 N LIG 1 3.151 -0.871 -1.196 0.00 0.00 -0.254 NA ATOM 21 C LIG 1 3.352 -0.311 2.971 0.00 0.00 +0.011 A ATOM 22 C LIG 1 2.204 -0.061 3.720 0.00 0.00 +0.039 A ATOM 23 C LIG 1 2.040 -0.639 -0.454 0.00 0.00 +0.120 A ATOM 24 C LIG 1 0.970 0.008 3.086 0.00 0.00 +0.133 A ATOM 25 F LIG 1 -0.114 0.241 3.842 0.00 0.00 -0.205 F BRANCH 19 26 ATOM 26 C LIG 1 5.488 -1.181 -1.390 0.00 0.00 +0.038 A ATOM 27 C LIG 1 6.808 -1.275 -0.994 0.00 0.00 +0.118 A ATOM 28 N LIG 1 7.532 -1.522 -2.126 0.00 0.00 -0.274 N ATOM 29 C LIG 1 8.960 -1.702 -2.223 0.00 0.00 +0.172 C ATOM 30 N LIG 1 6.782 -1.594 -3.238 0.00 0.00 -0.179 NA ATOM 31 C LIG 1 5.540 -1.389 -2.788 0.00 0.00 +0.144 A ENDBRANCH 19 26 ENDBRANCH 12 15 BRANCH 9 32 ATOM 32 C LIG 1 -3.149 -1.492 -0.877 0.00 0.00 +0.056 C ATOM 33 C LIG 1 -3.230 -2.940 -0.361 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -4.189 -3.781 -1.201 0.00 0.00 +0.076 C ATOM 35 C LIG 1 -3.831 -3.731 -2.677 0.00 0.00 +0.249 C ATOM 36 F LIG 1 -4.773 -4.398 -3.390 0.00 0.00 -0.206 F ATOM 37 F LIG 1 -2.659 -4.383 -2.880 0.00 0.00 -0.206 F ATOM 38 C LIG 1 -3.714 -2.311 -3.207 0.00 0.00 +0.076 C ATOM 39 C LIG 1 -2.759 -1.469 -2.364 0.00 0.00 +0.017 C ENDBRANCH 9 32 TORSDOF 3