REMARK Name = BDB037987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.394 2.230 -0.480 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.471 0.785 -0.610 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.479 0.110 0.343 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.887 0.832 0.416 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.033 1.861 -0.712 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.100 2.888 -0.613 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.658 3.048 0.761 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.514 4.386 1.094 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.767 5.332 1.800 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.287 4.942 0.833 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.259 4.255 0.301 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.452 2.955 0.021 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.635 2.348 0.222 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.914 2.427 0.973 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.294 2.687 1.877 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -9.999 -2.124 0.724 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.549 -2.717 -0.593 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -10.190 -3.656 -1.071 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.432 -2.163 -1.213 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.987 -2.741 -2.472 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.743 -1.040 -0.667 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.201 -0.475 0.528 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.563 0.657 1.067 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.450 1.239 0.443 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.999 0.663 -0.745 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.631 -0.464 -1.293 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.347 -1.060 1.222 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.089 -2.751 1.303 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -11.672 -2.205 2.474 0.00 0.00 +0.326 C BRANCH 29 32 ATOM 30 N LIG 1 -13.055 -0.874 0.983 0.00 0.00 -0.192 N ATOM 31 H LIG 1 -13.207 -1.731 0.458 0.00 0.00 +0.183 HD ATOM 32 C LIG 1 -12.510 -0.947 2.249 0.00 0.00 +0.273 C ATOM 33 O LIG 1 -12.658 -0.107 3.135 0.00 0.00 -0.270 OA BRANCH 30 35 ATOM 34 C LIG 1 -13.458 1.225 0.126 0.00 0.00 +0.226 C ATOM 35 O LIG 1 -14.045 0.126 0.818 0.00 0.00 -0.283 OA ENDBRANCH 30 35 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 2.079 -0.137 0.579 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 2.223 -1.179 -0.454 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 2.820 -0.654 -1.712 0.00 0.00 +0.103 C ATOM 39 C LIG 1 3.950 -1.522 -2.316 0.00 0.00 +0.120 C ATOM 40 N LIG 1 5.031 -1.695 -1.328 0.00 0.00 -0.327 N ATOM 41 C LIG 1 4.562 -2.116 0.015 0.00 0.00 +0.120 C ATOM 42 C LIG 1 3.027 -2.319 0.058 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 6.251 -1.026 -1.408 0.00 0.00 +0.031 A ATOM 44 C LIG 1 7.308 -1.368 -0.538 0.00 0.00 +0.037 A ATOM 45 C LIG 1 8.515 -0.699 -0.642 0.00 0.00 +0.051 A ATOM 46 C LIG 1 9.754 -0.854 0.119 0.00 0.00 +0.255 C ATOM 47 N LIG 1 10.637 0.066 -0.379 0.00 0.00 -0.222 N ATOM 48 C LIG 1 10.096 0.767 -1.423 0.00 0.00 +0.254 C ATOM 49 O LIG 1 10.602 1.639 -2.102 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 9.914 -1.667 1.009 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 8.726 0.286 -1.581 0.00 0.00 +0.050 A ATOM 52 C LIG 1 7.739 0.660 -2.462 0.00 0.00 +0.015 A ATOM 53 C LIG 1 6.505 -0.005 -2.364 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 12.035 0.179 0.010 0.00 0.00 +0.171 C ATOM 55 C LIG 1 12.817 -1.014 -0.546 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.461 -1.669 -1.523 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 14.018 -1.282 0.075 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.540 -2.065 -0.296 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 14.523 -0.711 1.216 0.00 0.00 +0.219 C ATOM 60 O LIG 1 15.583 -1.096 1.701 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 13.745 0.449 1.794 0.00 0.00 +0.098 C ATOM 62 C LIG 1 12.257 0.310 1.516 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 11