REMARK Name = BDB040721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.403 0.298 1.745 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -0.408 1.332 1.776 0.00 0.00 +0.129 C ATOM 3 C LIG 1 0.591 0.251 2.231 0.00 0.00 +0.111 C ATOM 4 C LIG 1 -0.420 -0.744 1.627 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -5.253 0.442 -0.051 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.601 -0.770 0.177 0.00 0.00 +0.132 A ATOM 7 F LIG 1 -5.193 -1.919 -0.180 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -3.337 -0.826 0.765 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -2.674 0.347 1.141 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -3.324 1.566 0.926 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -4.589 1.605 0.337 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -5.164 2.799 0.136 0.00 0.00 -0.205 F BRANCH 5 19 ATOM 13 O LIG 1 -9.999 -1.111 -2.458 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -8.964 -0.675 -1.962 0.00 0.00 +0.219 C ATOM 15 N LIG 1 -8.690 -0.845 -0.629 0.00 0.00 -0.256 N ATOM 16 H LIG 1 -9.386 -1.347 -0.096 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 -7.666 -0.289 0.102 0.00 0.00 +0.227 C ATOM 18 O LIG 1 -7.662 -0.386 1.328 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -6.625 0.507 -0.683 0.00 0.00 +0.111 C ATOM 20 C LIG 1 -6.582 0.051 -2.146 0.00 0.00 +0.027 C ATOM 21 C LIG 1 -7.972 0.141 -2.754 0.00 0.00 +0.097 C ENDBRANCH 5 19 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 N LIG 1 1.911 0.307 1.581 0.00 0.00 -0.275 N ATOM 23 H LIG 1 2.295 1.164 1.206 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 2.738 -0.772 1.492 0.00 0.00 +0.401 C ATOM 25 O LIG 1 2.479 -1.894 1.899 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 3.884 -0.403 0.878 0.00 0.00 -0.446 OA BRANCH 26 27 ATOM 27 C LIG 1 4.824 -1.470 0.734 0.00 0.00 +0.269 C BRANCH 27 28 ATOM 28 C LIG 1 6.042 -0.918 0.041 0.00 0.00 -0.010 A ATOM 29 C LIG 1 6.141 -0.942 -1.355 0.00 0.00 +0.010 A ATOM 30 C LIG 1 7.264 -0.409 -1.991 0.00 0.00 +0.046 A ATOM 31 C LIG 1 8.303 0.164 -1.252 0.00 0.00 +0.130 A ATOM 32 C LIG 1 8.203 0.201 0.139 0.00 0.00 +0.046 A ATOM 33 C LIG 1 7.078 -0.333 0.780 0.00 0.00 +0.010 A BRANCH 31 34 ATOM 34 O LIG 1 9.335 0.644 -2.006 0.00 0.00 -0.406 OA BRANCH 34 35 ATOM 35 C LIG 1 10.427 1.240 -1.329 0.00 0.00 +0.575 C ATOM 36 F LIG 1 11.030 0.359 -0.502 0.00 0.00 -0.133 F ATOM 37 F LIG 1 10.033 2.323 -0.624 0.00 0.00 -0.133 F ATOM 38 F LIG 1 11.335 1.645 -2.244 0.00 0.00 -0.133 F ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 8