REMARK Name = BDB023507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.837 0.069 0.775 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.352 1.453 0.864 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.001 1.505 1.163 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.336 2.467 1.497 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.473 0.147 1.049 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.845 -0.275 1.138 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.128 -1.636 0.951 0.00 0.00 -0.014 A ATOM 8 C LIG 1 0.040 -2.517 0.700 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.284 -2.065 0.617 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.535 -0.715 0.809 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.596 -0.203 -0.533 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.078 0.235 -1.770 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.758 -0.010 -2.966 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.963 -0.703 -2.946 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.808 -0.994 -4.415 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -5.491 -1.159 -1.742 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.809 -0.918 -0.545 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.431 -1.122 2.831 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.713 -0.091 1.901 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.554 -2.199 1.039 0.00 0.00 +0.101 C ATOM 21 C LIG 1 2.693 -2.963 2.371 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 2.751 -3.186 0.012 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 2.154 -2.954 -0.720 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.736 -1.155 0.966 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 3.764 -0.182 -0.163 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 4.787 0.894 0.019 0.00 0.00 +0.068 C ATOM 27 C LIG 1 4.633 1.694 1.320 0.00 0.00 +0.025 C ATOM 28 C LIG 1 6.258 0.392 -0.137 0.00 0.00 +0.102 C ATOM 29 N LIG 1 6.543 -0.339 -1.391 0.00 0.00 -0.303 NA ATOM 30 C LIG 1 6.688 0.579 -2.521 0.00 0.00 +0.105 C ATOM 31 C LIG 1 5.487 -1.342 -1.648 0.00 0.00 +0.099 C ATOM 32 C LIG 1 4.039 -0.819 -1.472 0.00 0.00 +0.100 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -3.208 2.585 1.195 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -4.436 2.748 0.327 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -4.263 3.292 -0.907 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -5.356 3.385 -1.705 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -6.622 2.969 -1.330 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -7.954 3.108 -2.403 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -6.790 2.431 -0.060 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -5.684 2.318 0.782 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8