REMARK Name = BDB031988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.615 1.229 -1.406 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -1.118 1.993 -2.387 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.479 2.212 -3.723 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -2.402 2.711 -2.140 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -2.876 3.415 -3.031 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.991 2.543 -0.888 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -4.184 3.333 -0.596 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.495 1.675 0.095 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.336 1.021 -0.167 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.806 0.112 0.892 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.737 -1.249 0.609 0.00 0.00 -0.297 N ATOM 12 C LIG 1 -1.358 -1.881 -0.550 0.00 0.00 +0.132 C ATOM 13 O LIG 1 -0.496 0.596 1.983 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.162 -2.135 1.593 0.00 0.00 +0.076 C ATOM 15 C LIG 1 0.814 -3.221 1.214 0.00 0.00 +0.024 C ATOM 16 C LIG 1 1.292 -2.025 1.978 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.175 1.529 1.310 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -2.506 1.450 2.091 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.162 0.517 1.517 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -4.497 0.156 2.834 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -3.833 0.715 3.857 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.485 -0.783 3.114 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.179 -1.367 2.060 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -7.659 -2.772 2.449 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -5.893 -1.008 0.742 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.896 -0.061 0.474 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.567 0.525 -1.564 0.00 0.00 -0.454 OA BRANCH 27 31 ATOM 28 C LIG 1 4.137 0.700 -0.733 0.00 0.00 +0.055 A ATOM 29 C LIG 1 2.901 0.230 -1.227 0.00 0.00 +0.014 A ATOM 30 C LIG 1 2.793 -1.129 -1.869 0.00 0.00 +0.049 C ATOM 31 C LIG 1 1.756 1.047 -1.086 0.00 0.00 +0.133 A ATOM 32 C LIG 1 1.858 2.313 -0.497 0.00 0.00 +0.046 A ATOM 33 C LIG 1 3.090 2.777 -0.046 0.00 0.00 +0.005 A ATOM 34 C LIG 1 4.222 1.977 -0.170 0.00 0.00 +0.025 A BRANCH 28 35 ATOM 35 N LIG 1 5.326 -0.092 -0.855 0.00 0.00 -0.206 N ATOM 36 H LIG 1 5.305 -0.862 -1.515 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 6.202 -0.514 0.509 0.00 0.00 +0.109 S ATOM 38 O LIG 1 6.460 0.635 1.340 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 7.263 -1.389 0.072 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 4.973 -2.861 0.929 0.00 0.00 +0.129 C ATOM 41 N LIG 1 5.079 -1.454 1.322 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 5.211 -1.321 2.326 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 9