REMARK Name = BDB013636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.610 -1.573 0.845 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.719 -2.075 2.148 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 -1.940 -3.210 2.603 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 0.177 -1.666 3.139 0.00 0.00 +0.020 A ATOM 5 C LIG 1 1.190 -0.753 2.843 0.00 0.00 +0.006 A ATOM 6 C LIG 1 1.328 -0.230 1.550 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.424 -0.655 0.564 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.553 -1.945 -0.278 0.00 0.00 +0.146 C BRANCH 8 9 ATOM 9 N LIG 1 -2.479 -0.826 -0.603 0.00 0.00 -0.172 NA BRANCH 9 10 ATOM 10 S LIG 1 -2.455 -0.345 -2.228 0.00 0.00 +0.063 S ATOM 11 O LIG 1 -3.228 -1.300 -2.991 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -1.081 -0.058 -2.584 0.00 0.00 -0.153 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.313 1.187 -2.216 0.00 0.00 +0.123 A ATOM 14 C LIG 1 -2.713 2.282 -1.620 0.00 0.00 +0.139 A ATOM 15 N LIG 1 -3.303 3.499 -1.548 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 -4.524 3.619 -2.119 0.00 0.00 +0.111 A ATOM 17 C LIG 1 -5.187 2.578 -2.753 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -4.567 1.333 -2.804 0.00 0.00 +0.031 A ENDBRANCH 10 13 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 -3.770 -0.879 0.135 0.00 0.00 +0.109 C BRANCH 19 21 ATOM 20 C LIG 1 -5.952 -2.066 0.526 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -4.769 -1.893 -0.416 0.00 0.00 +0.014 C ENDBRANCH 19 21 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 6 22 ATOM 22 C LIG 1 2.460 0.752 1.250 0.00 0.00 +0.060 C BRANCH 22 23 ATOM 23 C LIG 1 3.643 0.043 0.588 0.00 0.00 -0.037 A ATOM 24 C LIG 1 3.667 -0.226 -0.796 0.00 0.00 +0.036 A ATOM 25 C LIG 1 4.771 -0.895 -1.347 0.00 0.00 +0.113 A ATOM 26 N LIG 1 5.032 -1.270 -2.638 0.00 0.00 -0.129 NA ATOM 27 N LIG 1 6.209 -1.883 -2.659 0.00 0.00 -0.065 NA ATOM 28 N LIG 1 6.682 -1.890 -1.399 0.00 0.00 -0.247 N ATOM 29 C LIG 1 7.950 -2.510 -1.123 0.00 0.00 +0.175 C ATOM 30 C LIG 1 5.820 -1.285 -0.525 0.00 0.00 +0.089 A ATOM 31 C LIG 1 5.834 -1.048 0.852 0.00 0.00 +0.030 A ATOM 32 C LIG 1 4.724 -0.380 1.386 0.00 0.00 +0.006 A ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C LIG 1 2.011 2.002 0.469 0.00 0.00 +0.133 C BRANCH 33 34 ATOM 34 C LIG 1 1.063 2.845 1.286 0.00 0.00 +0.308 C ATOM 35 O LIG 1 1.135 3.006 2.497 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.149 3.437 0.469 0.00 0.00 -0.468 OA ATOM 37 C LIG 1 -0.780 4.287 1.144 0.00 0.00 +0.280 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 6 22 TORSDOF 11