REMARK Name = BDB027403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.709 -2.102 0.280 0.00 0.00 +0.071 A ATOM 2 N LIG 1 -1.657 -2.938 0.138 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.438 -2.477 0.500 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.174 -1.202 1.011 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -1.267 -0.329 1.130 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -2.545 -0.804 0.768 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.510 -3.753 -0.924 0.00 0.00 +0.087 A ATOM 8 C LIG 1 -6.436 -2.837 0.119 0.00 0.00 +0.141 A ATOM 9 F LIG 1 -7.546 -2.457 0.769 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -5.214 -2.294 0.520 0.00 0.00 +0.049 A ATOM 11 C LIG 1 -4.018 -2.655 -0.123 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -4.108 -3.592 -1.173 0.00 0.00 +0.011 A ATOM 13 C LIG 1 -5.335 -4.134 -1.574 0.00 0.00 +0.022 A BRANCH 7 15 ATOM 14 N LIG 1 -8.779 -4.760 -1.664 0.00 0.00 -0.191 NA ATOM 15 C LIG 1 -7.770 -4.300 -1.321 0.00 0.00 +0.102 C ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 1.118 -0.778 1.366 0.00 0.00 -0.326 N ATOM 17 C LIG 1 1.945 -0.492 0.154 0.00 0.00 +0.133 C ATOM 18 C LIG 1 3.283 0.177 0.610 0.00 0.00 +0.075 C ATOM 19 C LIG 1 4.066 -0.850 1.474 0.00 0.00 +0.031 C ATOM 20 C LIG 1 3.202 -2.004 2.004 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.788 -1.588 2.407 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 4.131 0.616 -0.588 0.00 0.00 +0.064 A ATOM 23 N LIG 1 3.834 0.093 -1.803 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 4.596 0.479 -2.848 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 4.149 -0.221 -4.348 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 5.657 1.361 -2.764 0.00 0.00 +0.040 A ATOM 27 C LIG 1 5.961 1.885 -1.514 0.00 0.00 +0.005 A ATOM 28 C LIG 1 5.195 1.508 -0.414 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 2.942 1.349 1.480 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 2.339 1.962 0.915 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 2.276 0.992 2.171 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 4 16 BRANCH 5 32 ATOM 32 C LIG 1 -1.110 1.074 1.677 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -1.460 2.103 0.711 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -0.606 2.783 -0.117 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.417 3.674 -0.805 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -0.793 4.494 -1.761 0.00 0.00 +0.147 A ATOM 37 N LIG 1 0.536 4.354 -1.964 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 1.206 3.457 -1.210 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -2.729 3.568 -0.392 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 0.724 2.637 -0.250 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -2.710 2.643 0.542 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -1.478 5.431 -2.523 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -0.991 5.651 -3.382 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -2.474 5.252 -2.578 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8