REMARK Name = BDB031965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.623 -0.592 -0.976 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.827 -0.570 -2.303 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.136 -1.056 -3.343 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -2.133 -0.055 -2.809 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -2.318 0.018 -4.024 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -3.086 0.308 -1.859 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -4.399 0.716 -2.353 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.853 0.288 -0.475 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.657 -0.185 -0.049 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.381 -0.214 1.413 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.768 -1.335 2.102 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -1.518 -1.315 3.085 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -0.851 0.737 1.980 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -2.315 -2.534 1.555 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -2.130 -3.844 2.272 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -1.424 -3.596 0.973 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.853 0.710 0.407 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.869 0.154 1.267 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.993 2.071 0.818 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -4.785 2.355 1.945 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.318 1.338 2.641 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.023 3.657 2.374 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -4.473 4.714 1.657 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -4.812 6.668 2.273 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -3.700 4.468 0.521 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.470 3.152 0.100 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.531 -1.100 -0.400 0.00 0.00 -0.452 OA BRANCH 27 31 ATOM 28 C LIG 1 4.104 -0.334 -0.418 0.00 0.00 +0.088 A ATOM 29 C LIG 1 2.887 -1.021 -0.412 0.00 0.00 +0.188 A ATOM 30 F LIG 1 2.897 -2.364 -0.437 0.00 0.00 -0.200 F ATOM 31 C LIG 1 1.675 -0.331 -0.416 0.00 0.00 +0.165 A ATOM 32 C LIG 1 1.683 1.066 -0.391 0.00 0.00 +0.049 A ATOM 33 C LIG 1 2.899 1.758 -0.387 0.00 0.00 +0.006 A ATOM 34 C LIG 1 4.109 1.060 -0.403 0.00 0.00 +0.027 A BRANCH 28 35 ATOM 35 N LIG 1 5.343 -1.071 -0.394 0.00 0.00 -0.204 N ATOM 36 H LIG 1 5.163 -2.041 -0.663 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 6.071 -1.137 1.131 0.00 0.00 +0.109 S ATOM 38 O LIG 1 5.430 -2.206 1.856 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 6.237 0.190 1.665 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 8.400 -0.862 -0.180 0.00 0.00 +0.129 C ATOM 41 N LIG 1 7.564 -1.712 0.662 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 7.571 -2.709 0.468 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 9