REMARK Name = BDB035193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.714 -0.618 0.772 0.00 0.00 +0.124 A ATOM 2 N LIG 1 1.889 -1.174 0.413 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 2.898 -0.343 0.053 0.00 0.00 +0.136 A ATOM 4 C LIG 1 2.822 1.049 0.040 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.607 1.593 0.453 0.00 0.00 +0.028 A ATOM 6 C LIG 1 0.546 0.760 0.820 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.877 1.919 -0.306 0.00 0.00 -0.323 N ATOM 8 C LIG 1 4.667 1.545 -1.513 0.00 0.00 +0.084 C ATOM 9 C LIG 1 3.775 1.516 -2.762 0.00 0.00 +0.029 C ATOM 10 C LIG 1 5.809 2.582 -1.754 0.00 0.00 +0.106 C ATOM 11 N LIG 1 6.658 2.922 -0.603 0.00 0.00 -0.299 NA ATOM 12 C LIG 1 5.854 3.161 0.602 0.00 0.00 +0.103 C ATOM 13 C LIG 1 4.728 2.146 0.889 0.00 0.00 +0.121 C BRANCH 11 14 ATOM 14 C LIG 1 7.868 2.119 -0.428 0.00 0.00 +0.089 C BRANCH 14 15 ATOM 15 C LIG 1 7.723 0.650 -0.008 0.00 0.00 +0.050 C BRANCH 15 16 ATOM 16 C LIG 1 9.063 -0.039 0.109 0.00 0.00 -0.043 A ATOM 17 C LIG 1 9.734 -0.085 1.335 0.00 0.00 +0.044 A ATOM 18 C LIG 1 10.966 -0.734 1.442 0.00 0.00 +0.145 A ATOM 19 F LIG 1 11.602 -0.657 2.620 0.00 0.00 -0.204 F ATOM 20 C LIG 1 11.567 -1.353 0.336 0.00 0.00 +0.073 A ATOM 21 C LIG 1 10.905 -1.274 -0.897 0.00 0.00 +0.027 A ATOM 22 C LIG 1 9.666 -0.629 -1.009 0.00 0.00 +0.005 A BRANCH 20 23 ATOM 23 N LIG 1 12.811 -2.049 0.434 0.00 0.00 -0.252 N ATOM 24 C LIG 1 13.153 -2.785 1.570 0.00 0.00 +0.313 C ATOM 25 O LIG 1 12.397 -3.100 2.485 0.00 0.00 -0.252 OA ATOM 26 N LIG 1 14.441 -3.267 1.575 0.00 0.00 -0.240 N ATOM 27 H LIG 1 14.669 -3.814 2.394 0.00 0.00 +0.159 HD ATOM 28 C LIG 1 15.121 -3.637 0.447 0.00 0.00 +0.222 C ATOM 29 O LIG 1 16.032 -4.460 0.486 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 14.620 -3.059 -0.848 0.00 0.00 +0.115 C ATOM 31 C LIG 1 13.851 -1.789 -0.554 0.00 0.00 +0.124 C ENDBRANCH 20 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 N LIG 1 -0.295 -1.525 1.143 0.00 0.00 -0.284 N ATOM 33 H LIG 1 0.165 -2.426 0.995 0.00 0.00 +0.155 HD BRANCH 32 38 ATOM 34 C LIG 1 -3.672 -0.951 -0.193 0.00 0.00 +0.076 A ATOM 35 N LIG 1 -3.850 -2.094 -0.887 0.00 0.00 -0.235 NA ATOM 36 C LIG 1 -2.855 -2.985 -0.834 0.00 0.00 +0.223 A ATOM 37 N LIG 1 -1.698 -2.835 -0.179 0.00 0.00 -0.221 NA ATOM 38 C LIG 1 -1.519 -1.669 0.463 0.00 0.00 +0.128 A ATOM 39 C LIG 1 -2.500 -0.698 0.500 0.00 0.00 +0.072 A BRANCH 34 45 ATOM 40 C LIG 1 -6.582 2.422 2.133 0.00 0.00 +0.044 C ATOM 41 C LIG 1 -6.267 1.654 0.876 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -7.045 1.774 -0.295 0.00 0.00 -0.025 A ATOM 43 C LIG 1 -6.682 1.003 -1.415 0.00 0.00 +0.006 A ATOM 44 C LIG 1 -5.590 0.132 -1.377 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -4.807 -0.006 -0.223 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.168 0.767 0.894 0.00 0.00 +0.013 A BRANCH 42 47 ATOM 47 C LIG 1 -8.278 2.668 -0.369 0.00 0.00 +0.101 C ATOM 48 C LIG 1 -8.173 3.706 -1.488 0.00 0.00 +0.033 C BRANCH 47 49 ATOM 49 N LIG 1 -9.465 1.847 -0.554 0.00 0.00 -0.301 N ATOM 50 H LIG 1 -9.532 1.310 -1.410 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 -10.253 1.440 0.516 0.00 0.00 +0.302 C ATOM 52 O LIG 1 -10.122 1.938 1.633 0.00 0.00 -0.265 OA BRANCH 51 53 ATOM 53 C LIG 1 -11.219 0.402 0.199 0.00 0.00 +0.313 A ATOM 54 O LIG 1 -11.261 -0.114 -1.067 0.00 0.00 -0.328 OA ATOM 55 N LIG 1 -12.256 -1.090 -1.069 0.00 0.00 -0.060 NA ATOM 56 C LIG 1 -12.726 -1.061 0.187 0.00 0.00 +0.178 A ATOM 57 N LIG 1 -12.100 -0.152 1.006 0.00 0.00 -0.187 NA BRANCH 56 58 ATOM 58 C LIG 1 -13.807 -1.988 0.687 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -14.609 -1.321 1.823 0.00 0.00 +0.019 C ATOM 60 C LIG 1 -13.164 -3.279 1.228 0.00 0.00 +0.019 C ATOM 61 C LIG 1 -14.797 -2.359 -0.435 0.00 0.00 +0.019 C ENDBRANCH 56 58 ENDBRANCH 51 53 ENDBRANCH 47 49 ENDBRANCH 42 47 ENDBRANCH 34 45 ENDBRANCH 32 38 ENDBRANCH 1 32 TORSDOF 12