REMARK Name = BDB037996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.227 -2.642 -2.654 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.611 -1.690 -1.737 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.351 -2.298 -1.108 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.562 -3.175 -2.103 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.926 -2.827 -3.556 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.424 -3.050 -3.810 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.471 -4.234 -0.346 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.842 -5.379 -1.033 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.900 -6.571 -0.387 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -5.309 -5.524 -2.287 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -4.459 -4.638 -2.843 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -4.115 -3.562 -2.120 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.616 -3.343 -0.892 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.026 -3.985 0.936 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.026 -4.831 1.498 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -6.112 2.090 1.919 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -6.234 2.023 3.425 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -6.310 3.075 4.064 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -6.265 0.767 4.026 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -6.387 0.702 5.475 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -6.188 -0.437 3.267 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -6.063 -0.357 1.877 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.989 -1.528 1.103 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.033 -2.797 1.690 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.184 -2.865 3.079 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.248 -1.704 3.860 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -6.027 0.947 1.218 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -6.109 3.368 1.390 0.00 0.00 -0.476 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.102 3.562 -0.017 0.00 0.00 +0.236 C ATOM 30 C LIG 1 -5.780 5.030 -0.277 0.00 0.00 +0.060 C BRANCH 29 32 ATOM 31 C LIG 1 -8.697 3.802 -0.087 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -7.440 3.211 -0.676 0.00 0.00 +0.170 C ATOM 33 O LIG 1 -7.485 2.494 -1.679 0.00 0.00 -0.294 OA ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 0.962 -3.232 -1.862 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 1.745 -2.106 -2.399 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.156 -2.486 -2.637 0.00 0.00 +0.103 C ATOM 37 C LIG 1 4.136 -2.189 -1.479 0.00 0.00 +0.120 C ATOM 38 N LIG 1 4.114 -0.761 -1.106 0.00 0.00 -0.327 N ATOM 39 C LIG 1 2.934 0.001 -1.556 0.00 0.00 +0.120 C ATOM 40 C LIG 1 1.671 -0.900 -1.543 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 5.230 -0.149 -0.558 0.00 0.00 +0.031 A ATOM 42 C LIG 1 5.428 1.242 -0.639 0.00 0.00 +0.037 A ATOM 43 C LIG 1 6.566 1.791 -0.071 0.00 0.00 +0.051 A ATOM 44 C LIG 1 7.030 3.177 -0.031 0.00 0.00 +0.255 C ATOM 45 N LIG 1 8.214 3.178 0.659 0.00 0.00 -0.222 N ATOM 46 C LIG 1 8.577 1.911 1.022 0.00 0.00 +0.254 C ATOM 47 O LIG 1 9.579 1.540 1.601 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 6.455 4.107 -0.563 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 7.511 1.022 0.571 0.00 0.00 +0.050 A ATOM 50 C LIG 1 7.371 -0.341 0.688 0.00 0.00 +0.015 A ATOM 51 C LIG 1 6.222 -0.912 0.122 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 9.018 4.375 0.860 0.00 0.00 +0.171 C ATOM 53 C LIG 1 9.365 4.526 2.341 0.00 0.00 +0.240 C ATOM 54 O LIG 1 8.507 4.654 3.213 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 10.695 4.441 2.677 0.00 0.00 -0.255 N ATOM 56 H LIG 1 10.894 4.493 3.667 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 11.727 3.969 1.905 0.00 0.00 +0.219 C ATOM 58 O LIG 1 12.824 3.725 2.403 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 11.440 3.717 0.443 0.00 0.00 +0.098 C ATOM 60 C LIG 1 10.236 4.498 -0.054 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10