REMARK Name = BDB038049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.972 -0.659 -3.139 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -2.288 -0.069 -1.827 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -1.238 0.991 -1.421 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.168 0.513 -1.408 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.390 -0.523 -2.448 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.604 -0.460 -3.627 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.439 -3.263 -3.086 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.998 -4.110 -4.092 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.805 -5.565 -4.526 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.842 -3.736 -4.729 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.150 -2.620 -4.428 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.629 -1.834 -3.452 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.755 -2.139 -2.782 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.651 -3.570 -2.408 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.735 -4.575 -2.284 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -7.305 1.378 0.855 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.253 0.666 1.792 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -8.772 1.303 2.712 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.489 -0.692 1.581 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -9.413 -1.376 2.471 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.809 -1.427 0.567 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -6.922 -0.754 -0.278 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.220 -1.451 -1.273 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.342 -2.834 -1.424 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -7.266 -3.492 -0.604 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -7.986 -2.803 0.383 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -6.703 0.679 -0.120 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -7.117 2.726 1.113 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.072 3.415 0.439 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -3.340 2.397 2.872 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -4.547 2.892 2.265 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -5.408 2.865 2.804 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -4.677 2.983 0.893 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -3.765 2.760 0.102 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 0.564 0.044 -0.071 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 2.070 -0.266 0.059 0.00 0.00 +0.006 C ATOM 37 C LIG 1 2.386 -0.826 1.459 0.00 0.00 +0.024 C ATOM 38 C LIG 1 3.751 -0.398 2.003 0.00 0.00 +0.105 C ATOM 39 N LIG 1 4.768 -0.271 0.958 0.00 0.00 -0.329 N ATOM 40 C LIG 1 4.426 0.553 -0.221 0.00 0.00 +0.105 C ATOM 41 C LIG 1 2.950 0.954 -0.237 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 5.687 -1.302 0.716 0.00 0.00 +0.045 A ATOM 43 C LIG 1 7.006 -1.054 0.257 0.00 0.00 +0.093 A ATOM 44 C LIG 1 7.869 -2.118 -0.040 0.00 0.00 +0.137 A ATOM 45 F LIG 1 9.129 -1.899 -0.446 0.00 0.00 -0.205 F ATOM 46 C LIG 1 7.463 -3.438 0.117 0.00 0.00 +0.039 A ATOM 47 C LIG 1 6.187 -3.706 0.592 0.00 0.00 +0.005 A ATOM 48 C LIG 1 5.318 -2.651 0.890 0.00 0.00 +0.024 A BRANCH 43 49 ATOM 49 C LIG 1 7.585 0.308 0.145 0.00 0.00 +0.249 C ATOM 50 N LIG 1 7.327 1.151 1.201 0.00 0.00 -0.300 N ATOM 51 H LIG 1 6.696 0.833 1.933 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 8.265 0.637 -0.819 0.00 0.00 -0.270 OA BRANCH 50 53 ATOM 53 C LIG 1 7.915 2.471 1.311 0.00 0.00 +0.160 C ATOM 54 C LIG 1 7.746 2.986 2.744 0.00 0.00 +0.240 C ATOM 55 O LIG 1 7.393 2.278 3.686 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 8.009 4.323 2.929 0.00 0.00 -0.255 N ATOM 57 H LIG 1 7.878 4.655 3.875 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 7.886 5.293 1.967 0.00 0.00 +0.219 C ATOM 59 O LIG 1 7.761 6.474 2.277 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 7.940 4.833 0.529 0.00 0.00 +0.098 C ATOM 61 C LIG 1 7.272 3.477 0.360 0.00 0.00 +0.041 C ENDBRANCH 50 53 ENDBRANCH 43 49 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11