REMARK Name = BDB002780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.335 3.154 1.168 0.00 0.00 -0.262 N ATOM 2 C LIG 1 -1.158 2.042 1.405 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.441 0.845 1.272 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.064 -0.386 1.381 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.437 -0.393 1.661 0.00 0.00 +0.106 A ATOM 6 C LIG 1 -3.152 0.805 1.852 0.00 0.00 +0.030 A ATOM 7 C LIG 1 0.943 1.223 0.954 0.00 0.00 +0.153 C ATOM 8 N LIG 1 2.034 0.548 0.769 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -2.510 2.038 1.709 0.00 0.00 +0.026 A ATOM 10 C LIG 1 0.947 2.756 0.840 0.00 0.00 +0.272 C ATOM 11 O LIG 1 1.905 3.429 0.525 0.00 0.00 -0.268 OA ENDROOT BRANCH 5 12 ATOM 12 S LIG 1 -3.276 -1.958 1.866 0.00 0.00 +0.061 S ATOM 13 O LIG 1 -2.272 -2.917 2.272 0.00 0.00 -0.153 OA ATOM 14 O LIG 1 -4.450 -1.706 2.672 0.00 0.00 -0.153 OA BRANCH 12 15 ATOM 15 N LIG 1 -3.777 -2.340 0.303 0.00 0.00 -0.172 NA ATOM 16 C LIG 1 -2.756 -2.823 -0.665 0.00 0.00 +0.137 C ATOM 17 C LIG 1 -3.393 -3.007 -2.046 0.00 0.00 +0.177 C ATOM 18 O LIG 1 -3.901 -1.780 -2.591 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 -4.388 -0.867 -1.600 0.00 0.00 +0.177 C ATOM 20 C LIG 1 -4.874 -1.548 -0.317 0.00 0.00 +0.137 C ENDBRANCH 12 15 ENDBRANCH 5 12 BRANCH 8 21 ATOM 21 N LIG 1 2.049 -0.788 1.028 0.00 0.00 -0.217 N ATOM 22 H LIG 1 1.442 -1.178 1.742 0.00 0.00 +0.176 HD BRANCH 21 23 ATOM 23 C LIG 1 3.131 -1.573 0.653 0.00 0.00 +0.154 C ATOM 24 S LIG 1 3.156 -3.143 1.208 0.00 0.00 -0.017 S BRANCH 23 25 ATOM 25 N LIG 1 4.013 -0.889 -0.148 0.00 0.00 -0.293 N ATOM 26 H LIG 1 3.716 0.084 -0.247 0.00 0.00 +0.154 HD BRANCH 25 27 ATOM 27 C LIG 1 5.217 -1.214 -0.802 0.00 0.00 +0.068 A ATOM 28 C LIG 1 5.838 -0.175 -1.514 0.00 0.00 +0.144 A ATOM 29 F LIG 1 5.269 1.042 -1.540 0.00 0.00 -0.204 F ATOM 30 C LIG 1 7.033 -0.362 -2.205 0.00 0.00 +0.040 A ATOM 31 C LIG 1 7.637 -1.615 -2.197 0.00 0.00 +0.003 A ATOM 32 C LIG 1 7.037 -2.662 -1.500 0.00 0.00 +0.002 A ATOM 33 C LIG 1 5.833 -2.464 -0.807 0.00 0.00 +0.026 A ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 1 34 ATOM 34 C LIG 1 -0.764 4.530 1.156 0.00 0.00 +0.140 C BRANCH 34 36 ATOM 35 C LIG 1 -2.651 5.266 -0.342 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -1.391 4.844 -0.170 0.00 0.00 -0.015 C ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 8