REMARK Name = BDB023102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.226 -1.625 -1.223 0.00 0.00 +0.188 C ATOM 2 C LIG 1 -1.161 -1.973 0.262 0.00 0.00 +0.179 C ATOM 3 C LIG 1 0.219 -2.602 0.379 0.00 0.00 +0.195 C ATOM 4 C LIG 1 1.043 -1.816 -0.645 0.00 0.00 +0.252 C ATOM 5 O LIG 1 0.127 -1.333 -1.660 0.00 0.00 -0.345 OA ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 1.826 -0.674 -0.195 0.00 0.00 -0.303 N ATOM 7 C LIG 1 1.670 0.072 0.949 0.00 0.00 +0.148 A ATOM 8 C LIG 1 2.609 1.098 0.925 0.00 0.00 +0.058 A ATOM 9 C LIG 1 2.603 1.992 2.005 0.00 0.00 +0.129 A ATOM 10 N LIG 1 1.704 1.819 2.989 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 0.853 0.782 2.897 0.00 0.00 +0.225 A ATOM 12 C LIG 1 3.366 0.947 -0.268 0.00 0.00 +0.033 A ATOM 13 N LIG 1 0.766 -0.139 1.920 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 2.863 -0.144 -0.940 0.00 0.00 +0.091 A BRANCH 9 15 ATOM 15 N LIG 1 3.466 3.072 2.115 0.00 0.00 -0.343 N ATOM 16 H LIG 1 3.121 3.738 2.797 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 3.791 3.453 1.237 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 1 19 ATOM 18 C LIG 1 -3.639 -0.813 -1.393 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -2.168 -0.454 -1.622 0.00 0.00 +0.123 C BRANCH 19 20 ATOM 20 C LIG 1 -1.750 0.879 -1.002 0.00 0.00 +0.025 A ATOM 21 S LIG 1 -2.508 1.511 0.416 0.00 0.00 -0.079 S ATOM 22 C LIG 1 -1.482 2.850 0.452 0.00 0.00 +0.078 A ATOM 23 CL LIG 1 -1.631 4.006 1.712 0.00 0.00 -0.076 Cl ATOM 24 C LIG 1 -0.586 2.879 -0.580 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -0.744 1.741 -1.424 0.00 0.00 +0.015 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 O LIG 1 -2.034 -0.269 -3.048 0.00 0.00 -0.381 OA ATOM 27 H LIG 1 -1.086 -0.398 -3.241 0.00 0.00 +0.211 HD ENDBRANCH 19 26 ENDBRANCH 1 19 BRANCH 2 28 ATOM 28 O LIG 1 -2.171 -2.903 0.654 0.00 0.00 -0.386 OA ATOM 29 H LIG 1 -2.208 -2.889 1.629 0.00 0.00 +0.210 HD ENDBRANCH 2 28 BRANCH 3 30 ATOM 30 O LIG 1 0.136 -3.988 -0.024 0.00 0.00 -0.385 OA ATOM 31 H LIG 1 -0.776 -4.277 0.186 0.00 0.00 +0.210 HD ENDBRANCH 3 30 TORSDOF 7