REMARK Name = BDB034803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.195 0.588 -0.776 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.922 0.028 -0.944 0.00 0.00 +0.070 A ATOM 3 C LIG 1 -2.018 -1.342 -0.701 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -0.923 -2.178 -0.801 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.321 -1.611 -1.131 0.00 0.00 +0.034 A ATOM 6 C LIG 1 0.391 -0.222 -1.399 0.00 0.00 +0.025 A ATOM 7 N LIG 1 -3.352 -1.628 -0.371 0.00 0.00 -0.292 N ATOM 8 C LIG 1 -0.729 0.614 -1.299 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -4.105 -0.434 -0.426 0.00 0.00 +0.330 A ATOM 10 O LIG 1 -5.302 -0.307 -0.223 0.00 0.00 -0.246 OA ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 1.441 -2.461 -1.266 0.00 0.00 -0.298 N ATOM 12 H LIG 1 1.253 -3.415 -0.975 0.00 0.00 +0.154 HD BRANCH 11 13 ATOM 13 C LIG 1 2.817 -2.164 -1.071 0.00 0.00 +0.147 A ATOM 14 C LIG 1 3.767 -3.113 -1.419 0.00 0.00 +0.099 A ATOM 15 CL LIG 1 3.371 -4.669 -2.034 0.00 0.00 -0.078 Cl ATOM 16 C LIG 1 5.077 -2.748 -1.233 0.00 0.00 +0.137 A ATOM 17 N LIG 1 5.455 -1.553 -0.741 0.00 0.00 -0.221 NA ATOM 18 C LIG 1 4.489 -0.681 -0.413 0.00 0.00 +0.220 A ATOM 19 N LIG 1 3.186 -0.962 -0.581 0.00 0.00 -0.198 NA BRANCH 18 20 ATOM 20 N LIG 1 4.852 0.547 0.133 0.00 0.00 -0.299 N ATOM 21 C LIG 1 3.796 1.529 0.301 0.00 0.00 +0.117 C ATOM 22 C LIG 1 4.171 2.594 1.339 0.00 0.00 +0.073 C ATOM 23 C LIG 1 3.416 3.893 1.053 0.00 0.00 +0.015 C ATOM 24 C LIG 1 5.682 2.787 1.437 0.00 0.00 +0.257 C ATOM 25 F LIG 1 6.146 2.003 2.458 0.00 0.00 -0.205 F ATOM 26 F LIG 1 5.971 4.059 1.822 0.00 0.00 -0.205 F ATOM 27 C LIG 1 6.482 2.435 0.196 0.00 0.00 +0.073 C ATOM 28 C LIG 1 6.237 3.381 -0.980 0.00 0.00 +0.015 C ATOM 29 C LIG 1 6.218 0.974 -0.170 0.00 0.00 +0.117 C ENDBRANCH 18 20 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 30 ATOM 30 C LIG 1 -3.546 1.972 -0.914 0.00 0.00 +0.154 C BRANCH 30 32 ATOM 31 C LIG 1 -4.121 3.165 1.214 0.00 0.00 +0.089 C ATOM 32 C LIG 1 -3.203 2.698 0.351 0.00 0.00 +0.002 C BRANCH 31 33 ATOM 33 C LIG 1 -3.813 3.885 2.468 0.00 0.00 +0.332 C ATOM 34 O LIG 1 -4.691 4.299 3.210 0.00 0.00 -0.246 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.477 4.014 2.655 0.00 0.00 -0.462 OA BRANCH 35 37 ATOM 36 C LIG 1 -1.990 3.708 5.006 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -2.081 4.692 3.855 0.00 0.00 +0.229 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 30 32 ENDBRANCH 1 30 BRANCH 7 38 ATOM 38 C LIG 1 -3.896 -2.941 -0.110 0.00 0.00 +0.130 C BRANCH 38 39 ATOM 39 C LIG 1 -4.325 -3.638 -1.405 0.00 0.00 +0.056 C BRANCH 39 40 ATOM 40 C LIG 1 -4.784 -5.095 -1.215 0.00 0.00 +0.062 C ATOM 41 C LIG 1 -5.409 -5.612 -2.516 0.00 0.00 +0.041 C ATOM 42 C LIG 1 -3.631 -6.010 -0.795 0.00 0.00 +0.041 C BRANCH 40 43 ATOM 43 O LIG 1 -5.778 -5.134 -0.193 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -6.140 -6.036 -0.151 0.00 0.00 +0.210 HD ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 12