REMARK Name = BDB021126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.571 0.685 -3.683 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.620 1.821 -2.943 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.341 1.384 -2.677 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -1.181 1.106 -1.708 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.147 1.769 -4.052 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.356 2.353 -1.735 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -8.899 -3.012 -0.510 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -7.769 -2.057 -0.290 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -7.805 -0.669 -0.254 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -9.055 0.132 -0.476 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -6.489 -0.108 0.024 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -6.186 1.306 0.298 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -5.186 1.935 -0.218 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -4.277 1.276 -1.159 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -3.514 0.194 -0.455 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -4.147 -0.936 0.037 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -3.098 -1.754 0.441 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -3.215 -3.078 1.099 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -1.950 -1.136 0.233 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -2.211 0.086 -0.308 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -5.535 -1.113 0.024 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -6.189 -2.664 -0.078 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -7.053 2.049 1.265 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.623 1.413 2.376 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -8.416 2.140 3.270 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -8.627 3.502 3.061 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -9.601 4.393 4.164 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -8.050 4.148 1.969 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -7.258 3.424 1.074 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 0.930 0.762 -3.419 0.00 0.00 +0.020 C BRANCH 30 31 ATOM 31 C LIG 1 1.354 0.045 -2.135 0.00 0.00 +0.020 C BRANCH 31 32 ATOM 32 C LIG 1 2.871 0.071 -1.970 0.00 0.00 +0.104 C BRANCH 32 33 ATOM 33 N LIG 1 3.287 -0.597 -0.755 0.00 0.00 -0.315 N ATOM 34 H LIG 1 3.340 -1.606 -0.767 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.305 0.060 0.460 0.00 0.00 +0.217 C ATOM 36 O LIG 1 2.978 1.240 0.579 0.00 0.00 -0.275 OA BRANCH 35 37 ATOM 37 C LIG 1 3.683 -0.788 1.669 0.00 0.00 +0.131 C BRANCH 37 38 ATOM 38 C LIG 1 4.629 -1.931 1.388 0.00 0.00 -0.026 A ATOM 39 C LIG 1 5.966 -1.732 1.061 0.00 0.00 +0.053 A ATOM 40 C LIG 1 6.774 -0.511 0.966 0.00 0.00 +0.255 C ATOM 41 N LIG 1 8.016 -0.884 0.531 0.00 0.00 -0.222 N ATOM 42 C LIG 1 8.122 -2.243 0.431 0.00 0.00 +0.255 C ATOM 43 O LIG 1 9.089 -2.914 0.128 0.00 0.00 -0.270 OA ATOM 44 O LIG 1 6.383 0.598 1.269 0.00 0.00 -0.270 OA ATOM 45 C LIG 1 6.805 -2.790 0.751 0.00 0.00 +0.050 A ATOM 46 C LIG 1 6.377 -4.103 0.762 0.00 0.00 +0.014 A ATOM 47 C LIG 1 5.043 -4.335 1.101 0.00 0.00 +0.001 A ATOM 48 C LIG 1 4.178 -3.264 1.408 0.00 0.00 +0.005 A BRANCH 41 49 ATOM 49 C LIG 1 9.161 0.008 0.425 0.00 0.00 +0.171 C ATOM 50 C LIG 1 9.668 0.349 1.831 0.00 0.00 +0.240 C ATOM 51 O LIG 1 9.490 -0.366 2.815 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 10.427 1.495 1.928 0.00 0.00 -0.255 N ATOM 53 H LIG 1 10.784 1.712 2.849 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 10.701 2.414 0.944 0.00 0.00 +0.219 C ATOM 55 O LIG 1 11.400 3.398 1.170 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 10.163 2.111 -0.436 0.00 0.00 +0.098 C ATOM 57 C LIG 1 8.887 1.286 -0.364 0.00 0.00 +0.041 C ENDBRANCH 41 49 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 11