REMARK Name = BDB057693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.390 -2.795 -0.950 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.369 -1.875 -1.247 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.716 -0.553 -1.589 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.044 -0.115 -1.570 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.044 -1.044 -1.277 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.721 -2.372 -0.977 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.983 -4.074 -0.680 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.919 -5.009 -0.145 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -3.547 -6.842 -0.726 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -2.574 -5.809 -1.267 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 1.087 -2.285 -1.256 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 1.942 -1.267 -0.677 0.00 0.00 -0.307 N ATOM 13 H LIG 1 1.567 -0.740 0.102 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 3.308 -1.316 -0.851 0.00 0.00 +0.244 C ATOM 15 O LIG 1 3.866 -2.148 -1.558 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 4.111 -0.311 -0.099 0.00 0.00 +0.037 A ATOM 17 C LIG 1 5.450 -0.602 0.178 0.00 0.00 +0.014 A ATOM 18 C LIG 1 6.243 0.314 0.881 0.00 0.00 +0.012 A ATOM 19 C LIG 1 5.730 1.549 1.321 0.00 0.00 +0.019 A ATOM 20 C LIG 1 4.383 1.826 1.016 0.00 0.00 +0.012 A ATOM 21 C LIG 1 3.582 0.915 0.313 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 6.569 2.514 2.064 0.00 0.00 +0.160 A ATOM 23 N LIG 1 7.848 2.171 2.323 0.00 0.00 -0.236 NA ATOM 24 C LIG 1 8.588 3.067 3.002 0.00 0.00 +0.114 A ATOM 25 C LIG 1 8.107 4.281 3.430 0.00 0.00 +0.039 A ATOM 26 C LIG 1 6.795 4.538 3.119 0.00 0.00 +0.114 A ATOM 27 N LIG 1 6.008 3.681 2.443 0.00 0.00 -0.236 NA ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 28 ATOM 28 C LIG 1 -2.389 1.325 -1.864 0.00 0.00 +0.050 C BRANCH 28 29 ATOM 29 C LIG 1 -2.053 2.344 -0.755 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 C LIG 1 -0.552 2.479 -0.571 0.00 0.00 +0.308 C ATOM 31 O LIG 1 0.088 2.026 0.366 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 0.052 3.164 -1.571 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 -0.548 3.490 -2.268 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 -2.709 2.057 0.610 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 -4.220 2.113 0.606 0.00 0.00 -0.047 A ATOM 36 C LIG 1 -4.966 0.998 1.012 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -6.362 1.038 1.017 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.027 2.198 0.628 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.298 3.321 0.242 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.902 3.281 0.236 0.00 0.00 +0.003 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13