REMARK Name = BDB052164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.040 -1.778 -2.580 0.00 0.00 +0.093 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.307 -1.306 -1.855 0.00 0.00 +0.221 C ATOM 3 N LIG 1 -3.819 -2.125 -0.843 0.00 0.00 -0.294 N ATOM 4 O LIG 1 -3.885 -0.274 -2.212 0.00 0.00 -0.275 OA BRANCH 3 5 ATOM 5 C LIG 1 -3.134 -3.296 -0.347 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -1.967 -3.135 0.596 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -3.218 -3.794 1.074 0.00 0.00 +0.024 C ENDBRANCH 3 5 BRANCH 3 8 ATOM 8 C LIG 1 -5.162 -1.838 -0.328 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 C LIG 1 -5.248 -0.903 0.862 0.00 0.00 -0.012 A ATOM 10 C LIG 1 -6.461 -0.754 1.559 0.00 0.00 +0.046 A ATOM 11 CL LIG 1 -7.881 -1.643 1.121 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 -6.576 0.144 2.627 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -5.477 0.909 3.022 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -4.263 0.798 2.339 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -4.164 -0.099 1.262 0.00 0.00 +0.010 A BRANCH 14 16 ATOM 16 C LIG 1 -3.076 1.639 2.746 0.00 0.00 +0.050 C BRANCH 16 17 ATOM 17 C LIG 1 -2.445 1.205 4.070 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 -1.800 -0.111 3.971 0.00 0.00 +0.063 C ATOM 19 N LIG 1 -1.271 -1.144 3.906 0.00 0.00 -0.197 NA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -1.065 -0.604 -2.790 0.00 0.00 +0.049 C BRANCH 20 24 ATOM 21 C LIG 1 1.474 -0.216 0.700 0.00 0.00 -0.047 A ATOM 22 C LIG 1 0.338 0.591 0.555 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -0.477 0.485 -0.577 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -0.163 -0.429 -1.588 0.00 0.00 -0.047 A ATOM 25 C LIG 1 0.982 -1.229 -1.452 0.00 0.00 +0.004 A ATOM 26 C LIG 1 1.792 -1.125 -0.319 0.00 0.00 +0.004 A BRANCH 21 27 ATOM 27 C LIG 1 2.335 -0.121 1.934 0.00 0.00 +0.038 C BRANCH 27 28 ATOM 28 C LIG 1 3.081 1.206 2.070 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 4.074 1.447 0.935 0.00 0.00 +0.229 C BRANCH 29 30 ATOM 30 O LIG 1 4.795 2.652 1.236 0.00 0.00 -0.489 OA BRANCH 30 36 ATOM 31 C LIG 1 8.907 3.583 -2.577 0.00 0.00 +0.044 C ATOM 32 C LIG 1 7.824 3.359 -1.565 0.00 0.00 -0.047 A ATOM 33 C LIG 1 8.080 2.601 -0.416 0.00 0.00 +0.027 A ATOM 34 C LIG 1 7.070 2.367 0.521 0.00 0.00 +0.084 A ATOM 35 CL LIG 1 7.466 1.460 1.936 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 5.782 2.864 0.305 0.00 0.00 +0.157 A ATOM 37 C LIG 1 5.529 3.641 -0.830 0.00 0.00 +0.084 A ATOM 38 CL LIG 1 3.984 4.358 -1.103 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 6.539 3.872 -1.768 0.00 0.00 +0.027 A ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 20 24 ENDBRANCH 1 20 BRANCH 1 40 ATOM 40 C LIG 1 -2.503 -2.395 -3.911 0.00 0.00 +0.090 C BRANCH 40 41 ATOM 41 N LIG 1 -1.423 -3.110 -4.595 0.00 0.00 -0.329 NA ATOM 42 H LIG 1 -1.089 -3.875 -4.007 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 -1.786 -3.541 -5.447 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 16