REMARK Name = BDB030444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.980 1.017 -1.884 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -1.396 2.443 -1.735 0.00 0.00 +0.256 A ATOM 3 O LIG 1 -1.038 3.264 -2.578 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -2.169 2.756 -0.618 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -2.463 4.168 -0.386 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -2.642 1.801 0.299 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -2.263 0.509 0.123 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.408 0.124 -0.980 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.719 -0.521 1.114 0.00 0.00 +0.248 C ATOM 10 N LIG 1 -3.131 -1.710 0.550 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -3.189 -1.791 -0.456 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -2.753 -0.278 2.318 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.610 -2.797 1.341 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -3.754 -4.172 0.749 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -2.678 -3.901 1.758 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -3.453 2.198 1.368 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -3.275 1.608 2.198 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.872 2.323 1.264 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -5.629 2.431 2.444 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -5.011 2.348 3.633 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -7.009 2.611 2.424 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -7.660 2.706 1.199 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -9.718 2.975 1.139 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -6.935 2.628 0.009 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -5.547 2.447 0.043 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 -0.102 0.662 -3.053 0.00 0.00 +0.078 C BRANCH 26 30 ATOM 27 C LIG 1 3.409 -0.218 -1.928 0.00 0.00 +0.175 A ATOM 28 C LIG 1 2.063 -0.351 -2.260 0.00 0.00 +0.168 A ATOM 29 F LIG 1 1.446 -1.536 -2.138 0.00 0.00 -0.202 F ATOM 30 C LIG 1 1.365 0.759 -2.728 0.00 0.00 -0.003 A ATOM 31 C LIG 1 2.059 1.970 -2.834 0.00 0.00 +0.026 A ATOM 32 C LIG 1 3.402 2.006 -2.479 0.00 0.00 +0.113 A ATOM 33 N LIG 1 4.094 0.936 -2.028 0.00 0.00 -0.236 NA BRANCH 27 34 ATOM 34 N LIG 1 4.146 -1.294 -1.362 0.00 0.00 -0.187 N ATOM 35 H LIG 1 3.833 -2.181 -1.752 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 3.904 -1.411 0.291 0.00 0.00 +0.111 S ATOM 37 O LIG 1 2.677 -2.138 0.507 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 4.189 -0.174 0.970 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 5.147 -2.482 0.658 0.00 0.00 -0.175 NA ATOM 40 H LIG 1 4.977 -2.833 1.603 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 C LIG 1 6.520 -1.934 0.510 0.00 0.00 +0.135 C BRANCH 41 42 ATOM 42 C LIG 1 7.547 -3.057 0.691 0.00 0.00 +0.176 C BRANCH 42 44 ATOM 43 C LIG 1 9.443 -1.841 1.466 0.00 0.00 +0.194 C ATOM 44 O LIG 1 8.883 -2.629 0.424 0.00 0.00 -0.382 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 12