REMARK Name = BDB038165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.090 -1.686 0.180 0.00 0.00 +0.136 C ATOM 2 O LIG 1 2.195 -2.245 0.917 0.00 0.00 -0.367 OA ATOM 3 C LIG 1 2.874 -1.217 1.665 0.00 0.00 +0.173 C ATOM 4 C LIG 1 1.926 -0.540 2.679 0.00 0.00 +0.143 C ATOM 5 N LIG 1 0.703 -0.066 2.007 0.00 0.00 -0.295 N ATOM 6 C LIG 1 0.056 -1.068 1.147 0.00 0.00 +0.139 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.179 0.603 2.861 0.00 0.00 +0.220 A ATOM 8 N LIG 1 -1.492 0.613 2.570 0.00 0.00 -0.198 NA ATOM 9 C LIG 1 -2.350 1.280 3.373 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -1.892 1.950 4.501 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 -2.924 2.824 5.563 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 -0.541 1.896 4.729 0.00 0.00 +0.137 A ATOM 13 N LIG 1 0.322 1.237 3.933 0.00 0.00 -0.221 NA BRANCH 9 14 ATOM 14 N LIG 1 -3.745 1.268 3.109 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.157 2.158 3.377 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.491 0.592 2.127 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -5.791 1.028 1.845 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -6.603 0.371 0.900 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.944 0.889 0.650 0.00 0.00 +0.061 A ATOM 20 C LIG 1 -8.730 0.356 -0.296 0.00 0.00 +0.186 A ATOM 21 C LIG 1 -8.208 -0.791 -1.124 0.00 0.00 +0.294 A ATOM 22 N LIG 1 -6.998 -1.390 -0.751 0.00 0.00 -0.303 N ATOM 23 O LIG 1 -8.878 -1.155 -2.093 0.00 0.00 -0.264 OA ATOM 24 C LIG 1 -6.144 -0.765 0.222 0.00 0.00 +0.053 A ATOM 25 C LIG 1 -4.854 -1.217 0.529 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -4.053 -0.557 1.476 0.00 0.00 +0.025 A BRANCH 22 27 ATOM 27 C LIG 1 -6.551 -2.591 -1.493 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -6.048 -2.238 -2.893 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -7.606 -3.706 -1.544 0.00 0.00 +0.030 C ENDBRANCH 22 27 BRANCH 20 30 ATOM 30 O LIG 1 -10.009 0.778 -0.616 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -10.560 1.908 0.045 0.00 0.00 +0.324 C BRANCH 31 32 ATOM 32 C LIG 1 -9.965 3.233 -0.430 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -9.788 3.303 -1.797 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -9.810 2.423 -2.304 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -9.144 4.436 -2.408 0.00 0.00 +0.128 C ATOM 36 O LIG 1 -9.699 4.148 0.345 0.00 0.00 -0.272 OA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 20 30 ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 5 7 BRANCH 1 38 ATOM 37 C LIG 1 1.404 -3.363 -1.695 0.00 0.00 +0.006 C ATOM 38 C LIG 1 0.450 -2.804 -0.649 0.00 0.00 +0.030 C ENDBRANCH 1 38 BRANCH 3 39 ATOM 39 C LIG 1 4.064 -1.864 2.383 0.00 0.00 +0.262 C BRANCH 39 40 ATOM 40 O LIG 1 4.837 -0.905 3.103 0.00 0.00 -0.489 OA BRANCH 40 41 ATOM 41 C LIG 1 5.914 -0.335 2.482 0.00 0.00 +0.121 A ATOM 42 C LIG 1 6.237 -0.452 1.129 0.00 0.00 +0.059 A ATOM 43 C LIG 1 7.380 0.195 0.694 0.00 0.00 +0.053 A ATOM 44 C LIG 1 7.988 0.234 -0.634 0.00 0.00 +0.255 C ATOM 45 N LIG 1 9.102 1.023 -0.534 0.00 0.00 -0.222 N ATOM 46 C LIG 1 9.302 1.446 0.753 0.00 0.00 +0.255 C ATOM 47 O LIG 1 10.212 2.116 1.202 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 7.553 -0.365 -1.598 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 8.182 0.936 1.540 0.00 0.00 +0.050 A ATOM 50 C LIG 1 7.883 1.080 2.877 0.00 0.00 +0.017 A ATOM 51 C LIG 1 6.730 0.437 3.342 0.00 0.00 +0.046 A BRANCH 45 52 ATOM 52 C LIG 1 10.099 1.188 -1.581 0.00 0.00 +0.171 C ATOM 53 C LIG 1 10.900 -0.113 -1.710 0.00 0.00 +0.240 C ATOM 54 O LIG 1 11.021 -0.933 -0.801 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 11.558 -0.296 -2.906 0.00 0.00 -0.255 N ATOM 56 H LIG 1 12.090 -1.153 -2.990 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 11.463 0.466 -4.046 0.00 0.00 +0.219 C ATOM 58 O LIG 1 12.047 0.141 -5.077 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 10.661 1.742 -3.939 0.00 0.00 +0.098 C ATOM 60 C LIG 1 9.526 1.598 -2.934 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 3 39 TORSDOF 12