REMARK Name = BDB038240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.172 0.295 -3.010 0.00 0.00 +0.186 A ATOM 2 C LIG 1 0.481 0.300 -1.648 0.00 0.00 +0.294 A ATOM 3 O LIG 1 1.675 0.005 -1.552 0.00 0.00 -0.264 OA ATOM 4 N LIG 1 -0.306 0.626 -0.540 0.00 0.00 -0.305 N ATOM 5 C LIG 1 -1.712 0.845 -0.654 0.00 0.00 +0.052 A ATOM 6 C LIG 1 -2.305 0.799 -1.920 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.687 1.016 -2.068 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -4.514 1.252 -0.962 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -3.909 1.310 0.293 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -2.532 1.103 0.450 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -1.490 0.532 -3.103 0.00 0.00 +0.061 A ENDROOT BRANCH 8 12 ATOM 12 N LIG 1 -5.885 1.494 -1.168 0.00 0.00 -0.298 N ATOM 13 H LIG 1 -6.182 1.356 -2.129 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -6.980 1.319 -0.282 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -8.230 1.794 -0.652 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 -8.548 2.541 -2.167 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 -9.236 1.621 0.266 0.00 0.00 +0.137 A ATOM 18 N LIG 1 -9.060 1.028 1.462 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 -7.827 0.590 1.761 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -6.792 0.728 0.917 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 -7.610 0.005 2.989 0.00 0.00 -0.295 N ATOM 22 C LIG 1 -6.427 -0.840 3.179 0.00 0.00 +0.136 C ATOM 23 C LIG 1 -6.845 -2.208 3.746 0.00 0.00 +0.179 C ATOM 24 O LIG 1 -7.554 -2.131 4.993 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -8.318 -0.923 5.143 0.00 0.00 +0.179 C ATOM 26 C LIG 1 -8.779 -0.312 3.811 0.00 0.00 +0.136 C ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 1 27 ATOM 27 O LIG 1 0.678 0.031 -4.067 0.00 0.00 -0.477 OA BRANCH 27 28 ATOM 28 C LIG 1 0.157 -0.200 -5.361 0.00 0.00 +0.324 C BRANCH 28 32 ATOM 29 C LIG 1 -0.816 1.811 -8.437 0.00 0.00 +0.128 C ATOM 30 N LIG 1 -0.504 0.750 -7.513 0.00 0.00 -0.316 N ATOM 31 H LIG 1 -0.145 -0.116 -7.895 0.00 0.00 +0.148 HD ATOM 32 C LIG 1 -0.264 1.032 -6.178 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -0.410 2.152 -5.699 0.00 0.00 -0.272 OA ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 1 27 BRANCH 4 34 ATOM 34 C LIG 1 0.360 0.653 0.763 0.00 0.00 +0.129 C BRANCH 34 35 ATOM 35 C LIG 1 0.327 -0.717 1.445 0.00 0.00 +0.063 C BRANCH 35 36 ATOM 36 C LIG 1 0.969 -0.690 2.831 0.00 0.00 +0.231 C BRANCH 36 37 ATOM 37 O LIG 1 2.277 -0.121 2.824 0.00 0.00 -0.492 OA BRANCH 37 38 ATOM 38 C LIG 1 3.325 -0.863 2.353 0.00 0.00 +0.121 A ATOM 39 C LIG 1 4.511 -0.134 2.193 0.00 0.00 +0.059 A ATOM 40 C LIG 1 5.614 -0.803 1.704 0.00 0.00 +0.053 A ATOM 41 C LIG 1 6.968 -0.328 1.428 0.00 0.00 +0.255 C ATOM 42 N LIG 1 7.670 -1.397 0.943 0.00 0.00 -0.222 N ATOM 43 C LIG 1 6.896 -2.526 0.899 0.00 0.00 +0.255 C ATOM 44 O LIG 1 7.189 -3.643 0.520 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 7.356 0.803 1.639 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 5.572 -2.146 1.387 0.00 0.00 +0.050 A ATOM 47 C LIG 1 4.425 -2.895 1.545 0.00 0.00 +0.017 A ATOM 48 C LIG 1 3.289 -2.238 2.038 0.00 0.00 +0.046 A BRANCH 42 49 ATOM 49 C LIG 1 9.075 -1.379 0.564 0.00 0.00 +0.171 C ATOM 50 C LIG 1 9.921 -1.022 1.786 0.00 0.00 +0.240 C ATOM 51 O LIG 1 9.833 -1.627 2.854 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 10.773 0.045 1.660 0.00 0.00 -0.255 N ATOM 53 H LIG 1 11.321 0.261 2.482 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 10.691 1.067 0.751 0.00 0.00 +0.219 C ATOM 55 O LIG 1 11.361 2.087 0.894 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 9.709 0.905 -0.383 0.00 0.00 +0.098 C ATOM 57 C LIG 1 9.402 -0.552 -0.677 0.00 0.00 +0.041 C ENDBRANCH 42 49 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 12