REMARK Name = BDB030785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.268 2.412 0.057 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -1.998 3.079 -0.176 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 16 ATOM 3 C LIG 1 -7.702 2.066 -0.085 0.00 0.00 +0.031 C ATOM 4 C LIG 1 -7.157 0.782 0.535 0.00 0.00 +0.105 C ATOM 5 N LIG 1 -5.964 0.353 -0.217 0.00 0.00 -0.337 N ATOM 6 H LIG 1 -5.473 1.120 -0.663 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 -5.135 -0.703 0.188 0.00 0.00 +0.056 A ATOM 8 C LIG 1 -3.663 -0.459 0.240 0.00 0.00 +0.022 A ATOM 9 C LIG 1 -2.781 -1.540 0.419 0.00 0.00 +0.054 A ATOM 10 N LIG 1 -3.300 -2.846 0.646 0.00 0.00 -0.310 N ATOM 11 C LIG 1 -4.664 -3.076 0.774 0.00 0.00 +0.267 A ATOM 12 O LIG 1 -5.126 -4.159 1.133 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.396 -3.966 0.865 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -1.398 -1.301 0.423 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -0.885 -0.009 0.280 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -1.730 1.083 0.123 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -3.115 0.841 0.139 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -5.572 -1.950 0.467 0.00 0.00 +0.145 A ATOM 19 C LIG 1 -7.011 -2.233 0.332 0.00 0.00 +0.346 C ATOM 20 O LIG 1 -7.502 -3.038 -0.444 0.00 0.00 -0.245 OA ATOM 21 O LIG 1 -7.736 -1.474 1.196 0.00 0.00 -0.459 OA ATOM 22 C LIG 1 -8.240 -0.308 0.539 0.00 0.00 +0.254 C ENDBRANCH 1 16 BRANCH 1 23 ATOM 23 C LIG 1 -0.009 2.922 -0.364 0.00 0.00 +0.147 A ATOM 24 C LIG 1 0.259 4.271 -0.179 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 -0.875 5.379 0.487 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 1.500 4.698 -0.577 0.00 0.00 +0.137 A ATOM 27 N LIG 1 2.427 3.887 -1.120 0.00 0.00 -0.221 NA ATOM 28 C LIG 1 2.108 2.593 -1.281 0.00 0.00 +0.220 A ATOM 29 N LIG 1 0.915 2.100 -0.902 0.00 0.00 -0.198 NA BRANCH 28 30 ATOM 30 N LIG 1 3.031 1.744 -1.874 0.00 0.00 -0.300 N ATOM 31 C LIG 1 2.837 0.310 -1.703 0.00 0.00 +0.109 C ATOM 32 C LIG 1 3.386 -0.128 -0.342 0.00 0.00 +0.035 C ATOM 33 C LIG 1 4.868 0.290 -0.131 0.00 0.00 +0.050 C ATOM 34 C LIG 1 5.758 -0.644 -0.977 0.00 0.00 +0.222 C ATOM 35 O LIG 1 6.195 -0.305 -2.076 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 5.931 -1.940 -0.482 0.00 0.00 -0.304 N ATOM 37 C LIG 1 6.632 -2.875 -1.347 0.00 0.00 +0.132 C ATOM 38 C LIG 1 6.136 -2.138 0.947 0.00 0.00 +0.107 C ATOM 39 C LIG 1 5.218 -1.300 1.817 0.00 0.00 +0.020 C ATOM 40 C LIG 1 5.261 0.149 1.356 0.00 0.00 +0.018 C ATOM 41 C LIG 1 5.086 1.774 -0.542 0.00 0.00 +0.035 C ATOM 42 C LIG 1 4.429 2.160 -1.872 0.00 0.00 +0.109 C ENDBRANCH 28 30 ENDBRANCH 1 23 TORSDOF 3