REMARK Name = BDB038289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.865 2.069 -1.832 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -2.601 2.781 -2.069 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -1.387 1.826 -1.950 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.293 1.165 -0.630 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -2.603 0.984 0.019 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -3.791 0.887 -0.959 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.659 0.849 -3.712 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -6.567 1.548 -4.904 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -7.653 1.337 -6.214 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -5.537 2.456 -4.984 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -4.640 2.664 -3.995 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -4.764 1.930 -2.879 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -5.769 1.053 -2.718 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.705 -0.087 -3.501 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.774 -0.726 -4.283 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -8.758 -0.007 2.533 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.051 -1.482 2.708 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -9.220 -1.910 3.849 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.115 -2.298 1.564 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.777 -1.782 0.264 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.454 -0.424 0.143 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.109 0.128 -1.101 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -8.072 -0.647 -2.264 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -8.411 -1.993 -2.154 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -8.747 -2.558 -0.910 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -8.477 0.453 1.307 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.401 -3.736 1.753 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -10.750 -4.004 2.441 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.250 -4.456 2.464 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -8.805 0.759 3.679 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -8.268 2.077 3.703 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -6.066 3.194 1.860 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -5.889 2.739 3.223 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -4.936 2.600 3.542 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -6.778 2.106 4.045 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -6.331 1.583 5.065 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -0.428 -0.021 -0.623 0.00 0.00 +0.090 C BRANCH 37 38 ATOM 38 C LIG 1 0.962 0.366 -0.135 0.00 0.00 +0.031 C ATOM 39 C LIG 1 2.151 0.416 -1.134 0.00 0.00 +0.090 C ATOM 40 N LIG 1 2.995 -0.128 -0.030 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 1.778 -0.786 0.506 0.00 0.00 +0.090 C BRANCH 40 42 ATOM 42 C LIG 1 3.989 -1.101 -0.515 0.00 0.00 +0.060 C ATOM 43 C LIG 1 4.562 -1.932 0.653 0.00 0.00 +0.038 C ATOM 44 C LIG 1 5.376 -1.068 1.617 0.00 0.00 +0.106 C ATOM 45 N LIG 1 6.469 -0.418 0.876 0.00 0.00 -0.329 N ATOM 46 C LIG 1 5.996 0.456 -0.216 0.00 0.00 +0.106 C ATOM 47 C LIG 1 5.161 -0.371 -1.200 0.00 0.00 +0.038 C BRANCH 45 48 ATOM 48 C LIG 1 7.484 0.174 1.635 0.00 0.00 +0.043 A ATOM 49 C LIG 1 8.806 0.202 1.201 0.00 0.00 +0.070 A ATOM 50 C LIG 1 9.450 -0.333 -0.011 0.00 0.00 +0.256 C ATOM 51 N LIG 1 10.799 -0.106 0.122 0.00 0.00 -0.222 N ATOM 52 C LIG 1 11.078 0.594 1.262 0.00 0.00 +0.255 C ATOM 53 O LIG 1 12.145 1.030 1.655 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 8.900 -0.874 -0.950 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 9.816 0.768 1.970 0.00 0.00 +0.051 A ATOM 56 C LIG 1 9.583 1.363 3.195 0.00 0.00 +0.014 A ATOM 57 C LIG 1 8.268 1.371 3.653 0.00 0.00 +0.003 A ATOM 58 C LIG 1 7.242 0.781 2.884 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 11.754 -0.383 -0.940 0.00 0.00 +0.171 C ATOM 60 C LIG 1 12.087 0.929 -1.668 0.00 0.00 +0.240 C ATOM 61 O LIG 1 11.304 1.871 -1.769 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 13.311 0.979 -2.294 0.00 0.00 -0.255 N ATOM 63 H LIG 1 13.521 1.839 -2.780 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 14.293 0.023 -2.311 0.00 0.00 +0.219 C ATOM 65 O LIG 1 15.354 0.208 -2.910 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 13.970 -1.288 -1.627 0.00 0.00 +0.098 C ATOM 67 C LIG 1 13.027 -1.074 -0.453 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12