REMARK Name = BDB042408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.119 0.918 1.101 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.273 0.041 0.364 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.945 -0.141 0.767 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -1.442 0.525 1.892 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -2.279 1.379 2.622 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -3.604 1.576 2.224 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -8.807 2.863 -0.740 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -7.900 2.820 0.404 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -7.858 1.458 0.987 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -6.508 1.121 1.659 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -5.440 1.120 0.637 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.532 2.219 -0.361 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.549 3.308 0.056 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 -0.095 0.346 2.300 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.410 0.973 3.388 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 1.683 0.628 3.523 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.015 -0.226 2.502 0.00 0.00 +0.167 A ATOM 18 C LIG 1 0.892 -0.423 1.721 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 3.357 -0.783 2.357 0.00 0.00 +0.266 C ATOM 20 N LIG 1 3.573 -1.515 1.199 0.00 0.00 -0.310 N ATOM 21 H LIG 1 2.869 -1.513 0.477 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.242 -0.605 3.188 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 4.886 -2.030 0.864 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 5.706 -1.003 0.086 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.103 -1.550 -0.233 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 7.870 -0.656 -1.115 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.146 0.649 -0.464 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.423 1.320 -0.995 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.603 0.541 -0.746 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.350 -0.869 -0.712 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.137 -1.281 -1.560 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.849 -0.628 -0.732 0.00 0.00 -0.296 N ATOM 33 H LIG 1 -4.834 -0.372 -0.853 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.384 -1.517 -1.724 0.00 0.00 +0.148 A ATOM 35 C LIG 1 -4.342 -2.008 -2.618 0.00 0.00 +0.102 A ATOM 36 C LIG 1 -3.841 -2.932 -3.530 0.00 0.00 +0.155 A ATOM 37 CL LIG 1 -4.883 -3.713 -4.660 0.00 0.00 -0.060 Cl ATOM 38 N LIG 1 -2.555 -3.319 -3.636 0.00 0.00 -0.222 NA ATOM 39 C LIG 1 -1.732 -2.747 -2.754 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -2.080 -1.875 -1.795 0.00 0.00 -0.219 NA BRANCH 35 41 ATOM 41 N LIG 1 -5.728 -1.709 -2.459 0.00 0.00 -0.353 N ATOM 42 H LIG 1 -6.261 -2.001 -3.283 0.00 0.00 +0.143 HD ATOM 43 H LIG 1 -6.095 -2.187 -1.635 0.00 0.00 +0.143 HD ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 2 32 TORSDOF 10