REMARK Name = BDB038405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.721 -2.572 0.070 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.392 -2.361 0.122 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.931 -1.091 0.200 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.793 -0.005 0.260 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.174 -0.217 0.218 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.634 -1.532 0.135 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.534 -0.928 0.202 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.179 0.257 0.088 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.208 1.402 -0.063 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.601 -0.105 0.136 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.707 0.721 0.080 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.977 0.128 0.145 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.085 -1.279 0.258 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.948 -2.109 0.307 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.703 -1.490 0.246 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.332 -2.092 0.272 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.066 -3.604 0.437 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.348 -4.057 0.385 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.394 -4.263 -0.547 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.551 -4.061 1.611 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.223 0.994 0.092 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.282 1.973 1.186 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 6.280 3.024 0.929 0.00 0.00 +0.088 C ATOM 24 C LIG 1 7.738 2.554 1.078 0.00 0.00 +0.000 C ATOM 25 C LIG 1 8.705 3.717 0.860 0.00 0.00 +0.009 C ATOM 26 C LIG 1 7.957 1.921 2.457 0.00 0.00 +0.006 C ATOM 27 C LIG 1 6.914 0.843 2.735 0.00 0.00 +0.016 C ATOM 28 C LIG 1 5.495 1.370 2.510 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -5.115 0.916 0.233 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.938 1.232 -0.875 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -6.849 2.299 -0.792 0.00 0.00 +0.031 A ATOM 32 C LIG 1 -6.937 3.072 0.369 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -6.114 2.779 1.459 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -5.214 1.712 1.390 0.00 0.00 +0.010 A BRANCH 30 35 ATOM 35 C LIG 1 -5.893 0.467 -2.120 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -4.863 0.446 -3.028 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -3.633 1.192 -3.014 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -5.235 -0.426 -4.007 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -6.428 -0.901 -3.741 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -6.849 -0.327 -2.565 0.00 0.00 -0.129 NA ENDBRANCH 30 35 BRANCH 32 41 ATOM 41 C LIG 1 -7.864 4.163 0.438 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -8.606 5.054 0.490 0.00 0.00 -0.191 NA ENDBRANCH 32 41 ENDBRANCH 5 29 BRANCH 1 43 ATOM 43 N LIG 1 -4.114 -3.906 -0.031 0.00 0.00 -0.329 N ATOM 44 H LIG 1 -3.245 -4.432 -0.106 0.00 0.00 +0.147 HD BRANCH 43 46 ATOM 45 C LIG 1 -5.183 -5.697 -1.284 0.00 0.00 +0.024 C ATOM 46 C LIG 1 -5.039 -4.192 -1.127 0.00 0.00 +0.099 C ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 9