REMARK Name = BDB037957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.286 -0.838 2.896 0.00 0.00 -0.299 N ATOM 2 C LIG 1 2.259 -1.134 1.464 0.00 0.00 +0.110 C ATOM 3 C LIG 1 1.529 -0.017 0.714 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.129 0.225 1.296 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.193 0.435 2.817 0.00 0.00 +0.050 C ATOM 6 C LIG 1 0.963 -0.697 3.501 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.404 0.943 3.060 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.295 1.615 4.269 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.536 2.618 4.910 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.126 1.423 4.961 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.124 0.635 4.526 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.288 0.009 3.350 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.400 0.162 2.608 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.584 1.115 2.284 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.393 1.141 2.898 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.388 -0.660 -2.172 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.341 -0.918 -3.233 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.703 -1.292 -4.350 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.004 -0.715 -2.897 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.993 -0.973 -3.912 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.609 -0.259 -1.606 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.591 -0.013 -0.641 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.230 0.440 0.639 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.888 0.633 0.996 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.920 0.413 0.015 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.270 -0.035 -1.266 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.999 -0.230 -0.961 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.693 -0.898 -2.566 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 12.753 -0.693 -1.651 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 13.489 1.564 -2.662 0.00 0.00 +0.089 C ATOM 31 C LIG 1 13.092 0.776 -1.442 0.00 0.00 +0.167 C ATOM 32 O LIG 1 13.068 1.289 -0.322 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 O LIG 1 -0.675 -0.917 0.970 0.00 0.00 -0.373 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.089 -0.684 0.964 0.00 0.00 +0.122 C ATOM 35 C LIG 1 -2.527 -0.135 -0.390 0.00 0.00 +0.050 C ATOM 36 C LIG 1 -4.043 0.031 -0.426 0.00 0.00 +0.107 C ATOM 37 N LIG 1 -4.739 -1.165 0.079 0.00 0.00 -0.330 N ATOM 38 C LIG 1 -3.921 -2.353 0.328 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -2.779 -2.014 1.283 0.00 0.00 +0.050 C BRANCH 37 40 ATOM 40 C LIG 1 -6.071 -1.304 -0.327 0.00 0.00 +0.030 A ATOM 41 C LIG 1 -6.958 -0.218 -0.196 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -8.274 -0.381 -0.585 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -9.398 0.551 -0.532 0.00 0.00 +0.255 C ATOM 44 N LIG 1 -10.476 -0.103 -1.064 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -10.165 -1.398 -1.387 0.00 0.00 +0.254 C ATOM 46 O LIG 1 -10.887 -2.268 -1.834 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -9.334 1.674 -0.070 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 -8.744 -1.572 -1.097 0.00 0.00 +0.050 A ATOM 49 C LIG 1 -7.924 -2.667 -1.243 0.00 0.00 +0.015 A ATOM 50 C LIG 1 -6.585 -2.521 -0.850 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 -11.840 0.400 -1.069 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -12.410 0.329 0.352 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -11.991 -0.433 1.222 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -13.498 1.137 0.597 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -13.898 1.071 1.524 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -14.058 2.076 -0.233 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -15.033 2.733 0.123 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -13.460 2.203 -1.615 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -11.988 1.815 -1.622 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10