REMARK Name = BDB038257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.027 -1.668 3.480 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -1.508 -2.272 4.614 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -2.468 -3.130 5.755 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.149 -2.174 4.777 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.665 -1.549 3.901 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.104 -0.984 2.821 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.224 -1.022 2.607 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.927 -0.337 1.888 0.00 0.00 -0.299 N ATOM 9 C LIG 1 2.301 -0.854 1.878 0.00 0.00 +0.114 C ATOM 10 C LIG 1 3.201 -0.037 0.938 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.564 0.089 -0.452 0.00 0.00 +0.010 C ATOM 12 C LIG 1 1.168 0.689 -0.335 0.00 0.00 +0.019 C ATOM 13 C LIG 1 0.283 -0.149 0.584 0.00 0.00 +0.108 C BRANCH 10 14 ATOM 14 C LIG 1 4.597 -0.671 0.870 0.00 0.00 +0.234 C BRANCH 14 15 ATOM 15 O LIG 1 5.454 0.140 0.060 0.00 0.00 -0.491 OA BRANCH 15 16 ATOM 16 C LIG 1 6.226 -0.512 -0.852 0.00 0.00 +0.133 A ATOM 17 C LIG 1 7.543 -0.119 -1.016 0.00 0.00 +0.091 A ATOM 18 C LIG 1 8.354 0.887 -0.321 0.00 0.00 +0.258 C ATOM 19 N LIG 1 9.605 0.842 -0.885 0.00 0.00 -0.222 N ATOM 20 C LIG 1 9.665 -0.064 -1.905 0.00 0.00 +0.255 C ATOM 21 O LIG 1 10.590 -0.321 -2.652 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 7.981 1.600 0.592 0.00 0.00 -0.269 OA ATOM 23 C LIG 1 8.354 -0.701 -1.977 0.00 0.00 +0.053 A ATOM 24 C LIG 1 7.904 -1.690 -2.830 0.00 0.00 +0.014 A ATOM 25 C LIG 1 6.574 -2.090 -2.694 0.00 0.00 +0.004 A ATOM 26 C LIG 1 5.740 -1.500 -1.720 0.00 0.00 +0.046 A BRANCH 19 27 ATOM 27 C LIG 1 10.646 1.807 -0.562 0.00 0.00 +0.171 C ATOM 28 C LIG 1 10.673 2.896 -1.640 0.00 0.00 +0.240 C ATOM 29 O LIG 1 9.729 3.147 -2.388 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 11.828 3.646 -1.700 0.00 0.00 -0.255 N ATOM 31 H LIG 1 11.847 4.367 -2.409 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 13.021 3.402 -1.065 0.00 0.00 +0.219 C ATOM 33 O LIG 1 14.016 4.084 -1.301 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 13.025 2.299 -0.031 0.00 0.00 +0.098 C ATOM 35 C LIG 1 12.037 1.200 -0.395 0.00 0.00 +0.041 C ENDBRANCH 19 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 -3.428 -1.720 3.247 0.00 0.00 -0.298 N ATOM 37 H LIG 1 -3.784 -2.645 3.468 0.00 0.00 +0.154 HD BRANCH 36 45 ATOM 38 C LIG 1 -8.078 -1.078 -0.684 0.00 0.00 +0.186 A ATOM 39 C LIG 1 -7.732 0.305 -1.176 0.00 0.00 +0.294 A ATOM 40 O LIG 1 -8.442 0.825 -2.041 0.00 0.00 -0.264 OA ATOM 41 N LIG 1 -6.624 0.951 -0.621 0.00 0.00 -0.305 N ATOM 42 C LIG 1 -5.788 0.306 0.344 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -6.127 -0.978 0.787 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -5.337 -1.633 1.749 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -4.180 -1.041 2.270 0.00 0.00 +0.033 A ATOM 46 C LIG 1 -3.854 0.243 1.830 0.00 0.00 +0.025 A ATOM 47 C LIG 1 -4.642 0.908 0.881 0.00 0.00 +0.028 A ATOM 48 C LIG 1 -7.308 -1.653 0.253 0.00 0.00 +0.061 A BRANCH 38 49 ATOM 49 O LIG 1 -9.198 -1.642 -1.266 0.00 0.00 -0.477 OA BRANCH 49 50 ATOM 50 C LIG 1 -9.591 -2.949 -0.871 0.00 0.00 +0.324 C BRANCH 50 54 ATOM 51 C LIG 1 -12.546 -2.719 -3.262 0.00 0.00 +0.128 C ATOM 52 N LIG 1 -11.462 -2.425 -2.362 0.00 0.00 -0.316 N ATOM 53 H LIG 1 -10.984 -1.528 -2.434 0.00 0.00 +0.148 HD ATOM 54 C LIG 1 -10.798 -3.424 -1.682 0.00 0.00 +0.250 C ATOM 55 O LIG 1 -11.147 -4.603 -1.692 0.00 0.00 -0.272 OA ENDBRANCH 50 54 ENDBRANCH 49 50 ENDBRANCH 38 49 BRANCH 41 56 ATOM 56 C LIG 1 -6.315 2.291 -1.116 0.00 0.00 +0.133 C BRANCH 56 57 ATOM 57 C LIG 1 -6.975 3.372 -0.273 0.00 0.00 +0.060 C ATOM 58 C LIG 1 -6.994 3.374 1.266 0.00 0.00 +0.167 C ATOM 59 O LIG 1 -8.342 3.924 1.254 0.00 0.00 -0.379 OA ATOM 60 C LIG 1 -8.504 3.448 -0.116 0.00 0.00 +0.167 C ENDBRANCH 56 57 ENDBRANCH 41 56 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 12