REMARK Name = BDB043506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.770 0.817 -1.155 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.415 1.984 -1.521 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.080 2.487 -2.333 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.230 0.031 -0.323 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.762 2.284 -1.027 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 -2.953 3.808 -0.873 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.932 4.504 0.059 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -2.062 6.034 -0.102 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -1.464 6.779 1.084 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.196 6.446 2.384 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.845 5.062 2.377 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.053 4.067 1.534 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.849 1.656 -1.952 0.00 0.00 +0.213 C BRANCH 13 14 ATOM 14 C LIG 1 -5.210 1.474 -1.254 0.00 0.00 +0.349 C ATOM 15 F LIG 1 -6.025 0.822 -2.149 0.00 0.00 -0.192 F ATOM 16 F LIG 1 -5.780 2.704 -1.088 0.00 0.00 -0.192 F BRANCH 14 17 ATOM 17 C LIG 1 -5.115 0.687 0.075 0.00 0.00 +0.285 C ATOM 18 N LIG 1 -4.361 -0.479 0.029 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -3.650 -0.531 -0.701 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -5.678 1.056 1.105 0.00 0.00 -0.269 OA BRANCH 18 21 ATOM 21 C LIG 1 -4.065 -1.207 1.248 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 -3.387 -2.575 1.014 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 -4.141 -3.644 0.345 0.00 0.00 -0.297 NA ATOM 24 C LIG 1 -5.467 -3.926 0.921 0.00 0.00 +0.112 C ATOM 25 C LIG 1 -6.628 -3.495 0.010 0.00 0.00 +0.175 C ATOM 26 O LIG 1 -6.592 -4.113 -1.286 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 -5.266 -4.454 -1.713 0.00 0.00 +0.175 C ATOM 28 C LIG 1 -4.192 -3.530 -1.120 0.00 0.00 +0.112 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 13 14 BRANCH 13 29 ATOM 29 O LIG 1 -3.402 0.387 -2.492 0.00 0.00 -0.383 OA ATOM 30 H LIG 1 -4.089 0.096 -3.126 0.00 0.00 +0.210 HD ENDBRANCH 13 29 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 0.598 0.588 -1.824 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 N LIG 1 1.297 -0.474 -1.108 0.00 0.00 -0.302 N ATOM 33 H LIG 1 0.721 -1.199 -0.699 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 2.659 -0.459 -0.933 0.00 0.00 +0.233 C ATOM 35 O LIG 1 3.374 0.420 -1.408 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 3.221 -1.608 -0.087 0.00 0.00 +0.167 C BRANCH 36 37 ATOM 37 N LIG 1 4.714 -1.602 -0.132 0.00 0.00 -0.168 NA ATOM 38 H LIG 1 5.060 -0.645 0.012 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 S LIG 1 5.394 -2.103 -1.583 0.00 0.00 +0.098 S ATOM 40 O LIG 1 4.387 -2.700 -2.424 0.00 0.00 -0.141 OA ATOM 41 O LIG 1 6.263 -1.043 -2.026 0.00 0.00 -0.141 OA BRANCH 39 42 ATOM 42 N LIG 1 6.370 -3.340 -0.977 0.00 0.00 -0.162 NA ATOM 43 C LIG 1 7.410 -3.801 -1.952 0.00 0.00 +0.138 C ATOM 44 C LIG 1 8.345 -4.804 -1.267 0.00 0.00 +0.177 C ATOM 45 O LIG 1 7.616 -5.928 -0.750 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 6.643 -5.490 0.208 0.00 0.00 +0.177 C ATOM 47 C LIG 1 5.639 -4.522 -0.427 0.00 0.00 +0.138 C ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 2.736 -1.551 1.374 0.00 0.00 +0.065 C BRANCH 48 49 ATOM 49 C LIG 1 2.999 -0.254 2.104 0.00 0.00 -0.045 A ATOM 50 C LIG 1 4.241 -0.010 2.703 0.00 0.00 +0.007 A ATOM 51 C LIG 1 4.488 1.194 3.374 0.00 0.00 +0.046 A ATOM 52 C LIG 1 3.494 2.168 3.457 0.00 0.00 +0.120 A ATOM 53 C LIG 1 2.254 1.927 2.864 0.00 0.00 +0.046 A ATOM 54 C LIG 1 2.004 0.728 2.193 0.00 0.00 +0.007 A BRANCH 52 55 ATOM 55 O LIG 1 3.603 3.379 4.083 0.00 0.00 -0.495 OA ATOM 56 C LIG 1 4.855 3.679 4.686 0.00 0.00 +0.277 C ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 36 48 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 57 ATOM 57 C LIG 1 0.521 0.327 -3.339 0.00 0.00 +0.058 C BRANCH 57 59 ATOM 58 C LIG 1 -0.848 -1.851 -3.220 0.00 0.00 +0.004 C ATOM 59 C LIG 1 -0.119 -0.934 -3.869 0.00 0.00 -0.032 C ENDBRANCH 57 59 ENDBRANCH 31 57 ENDBRANCH 1 31 TORSDOF 21