REMARK Name = BDB030437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.443 0.865 2.532 0.00 0.00 -0.007 A ATOM 2 C LIG 1 -2.201 2.021 2.342 0.00 0.00 +0.129 A ATOM 3 F LIG 1 -1.986 3.092 3.121 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -3.192 2.097 1.364 0.00 0.00 +0.062 A ATOM 5 C LIG 1 -3.470 1.006 0.529 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.708 -0.171 0.712 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.730 -0.245 1.723 0.00 0.00 +0.021 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -2.952 -1.362 -0.151 0.00 0.00 +0.243 C ATOM 9 O LIG 1 -4.059 -1.602 -0.619 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.878 -2.163 -0.430 0.00 0.00 -0.325 N ATOM 11 H LIG 1 -0.925 -1.842 -0.311 0.00 0.00 +0.145 HD ATOM 12 H LIG 1 -2.025 -2.873 -1.139 0.00 0.00 +0.145 HD ENDBRANCH 6 8 BRANCH 5 13 ATOM 13 N LIG 1 -4.435 1.086 -0.497 0.00 0.00 -0.312 N ATOM 14 H LIG 1 -4.834 0.171 -0.746 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 -5.021 2.163 -1.187 0.00 0.00 +0.067 A ATOM 16 C LIG 1 -6.322 2.023 -1.700 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -6.967 0.853 -1.553 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -6.976 3.062 -2.358 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -6.320 4.279 -2.517 0.00 0.00 +0.016 A ATOM 20 I LIG 1 -7.267 5.842 -3.506 0.00 0.00 -0.044 I ATOM 21 C LIG 1 -5.028 4.453 -2.021 0.00 0.00 +0.016 A ATOM 22 C LIG 1 -4.388 3.399 -1.356 0.00 0.00 +0.027 A ENDBRANCH 13 15 ENDBRANCH 5 13 BRANCH 1 23 ATOM 23 C LIG 1 -0.394 0.833 3.622 0.00 0.00 +0.076 C BRANCH 23 27 ATOM 24 C LIG 1 2.710 -0.550 1.948 0.00 0.00 +0.175 A ATOM 25 C LIG 1 1.669 0.313 2.271 0.00 0.00 +0.168 A ATOM 26 F LIG 1 1.477 1.437 1.565 0.00 0.00 -0.202 F ATOM 27 C LIG 1 0.810 -0.022 3.316 0.00 0.00 -0.003 A ATOM 28 C LIG 1 1.070 -1.198 4.028 0.00 0.00 +0.026 A ATOM 29 C LIG 1 2.148 -1.986 3.646 0.00 0.00 +0.113 A ATOM 30 N LIG 1 2.965 -1.695 2.610 0.00 0.00 -0.236 NA BRANCH 24 31 ATOM 31 N LIG 1 3.510 -0.349 0.792 0.00 0.00 -0.187 N ATOM 32 H LIG 1 3.681 0.646 0.647 0.00 0.00 +0.176 HD BRANCH 31 33 ATOM 33 S LIG 1 2.749 -0.895 -0.597 0.00 0.00 +0.111 S ATOM 34 O LIG 1 2.249 -2.240 -0.452 0.00 0.00 -0.138 OA ATOM 35 O LIG 1 1.905 0.167 -1.087 0.00 0.00 -0.138 OA BRANCH 33 36 ATOM 36 N LIG 1 4.074 -0.947 -1.623 0.00 0.00 -0.175 NA ATOM 37 H LIG 1 3.729 -1.018 -2.582 0.00 0.00 +0.149 HD BRANCH 36 38 ATOM 38 C LIG 1 5.084 -1.989 -1.317 0.00 0.00 +0.135 C BRANCH 38 39 ATOM 39 C LIG 1 6.364 -1.712 -2.114 0.00 0.00 +0.176 C BRANCH 39 41 ATOM 40 C LIG 1 7.242 -3.885 -2.535 0.00 0.00 +0.194 C ATOM 41 O LIG 1 7.396 -2.658 -1.833 0.00 0.00 -0.382 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 11