REMARK Name = BDB032502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.272 -2.202 -0.005 0.00 0.00 -0.024 A ATOM 2 C LIG 1 -0.542 -1.685 -1.082 0.00 0.00 +0.072 A ATOM 3 C LIG 1 0.803 -1.996 -1.188 0.00 0.00 +0.215 A ATOM 4 N LIG 1 1.463 -2.777 -0.307 0.00 0.00 -0.221 NA ATOM 5 C LIG 1 0.744 -3.265 0.725 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -0.605 -3.010 0.919 0.00 0.00 +0.025 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.736 -1.876 0.152 0.00 0.00 +0.137 C BRANCH 7 8 ATOM 8 N LIG 1 -2.884 -0.453 0.424 0.00 0.00 -0.340 N ATOM 9 H LIG 1 -2.144 -0.087 1.018 0.00 0.00 +0.146 HD BRANCH 8 14 ATOM 10 C LIG 1 -7.906 1.942 1.520 0.00 0.00 +0.124 A ATOM 11 C LIG 1 -6.643 1.352 1.259 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.612 0.062 0.679 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -5.349 -0.536 0.415 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -4.134 0.082 0.734 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -4.191 1.368 1.270 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -7.844 -0.560 0.389 0.00 0.00 +0.067 A ATOM 17 CL LIG 1 -7.964 -2.133 -0.318 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 -9.021 0.110 0.685 0.00 0.00 +0.133 A ATOM 19 C LIG 1 -5.414 1.988 1.540 0.00 0.00 +0.014 A ATOM 20 N LIG 1 -9.073 1.337 1.242 0.00 0.00 -0.239 NA BRANCH 10 21 ATOM 21 N LIG 1 -8.014 3.219 2.089 0.00 0.00 -0.343 N ATOM 22 H LIG 1 -7.564 3.899 1.484 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 -7.553 3.230 2.992 0.00 0.00 +0.144 HD ENDBRANCH 10 21 ENDBRANCH 8 14 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 1.471 -1.442 -2.261 0.00 0.00 -0.476 OA BRANCH 24 25 ATOM 25 C LIG 1 2.859 -1.771 -2.342 0.00 0.00 +0.234 C BRANCH 25 26 ATOM 26 C LIG 1 3.717 -0.845 -1.467 0.00 0.00 +0.035 C ATOM 27 C LIG 1 3.508 0.631 -1.854 0.00 0.00 +0.081 C ATOM 28 C LIG 1 4.520 1.524 -1.216 0.00 0.00 +0.110 A ATOM 29 N LIG 1 5.698 1.046 -0.697 0.00 0.00 -0.329 N ATOM 30 C LIG 1 6.413 2.112 -0.209 0.00 0.00 +0.064 A ATOM 31 C LIG 1 5.614 3.205 -0.472 0.00 0.00 +0.136 A ATOM 32 C LIG 1 6.052 -0.359 -0.639 0.00 0.00 +0.124 C ATOM 33 N LIG 1 4.453 2.833 -1.096 0.00 0.00 -0.240 NA ATOM 34 C LIG 1 5.204 -1.218 -1.577 0.00 0.00 +0.029 C BRANCH 30 35 ATOM 35 C LIG 1 7.729 2.011 0.452 0.00 0.00 +0.210 C BRANCH 35 36 ATOM 36 O LIG 1 8.666 1.636 -0.544 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 8.602 2.304 -1.249 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 9