REMARK Name = BDB007632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.065 -1.102 -0.078 0.00 0.00 -0.033 A ATOM 2 C LIG 1 0.928 -0.341 -0.395 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.142 -0.253 0.502 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.094 -0.948 1.716 0.00 0.00 +0.013 A ATOM 5 C LIG 1 1.031 -1.710 2.036 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.105 -1.784 1.147 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.324 0.563 0.118 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -2.000 1.182 1.149 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -1.521 1.243 2.038 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -1.653 0.672 -1.058 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.067 2.148 0.915 0.00 0.00 +0.137 C BRANCH 11 12 ATOM 12 C LIG 1 -4.342 1.603 0.227 0.00 0.00 +0.145 C BRANCH 12 13 ATOM 13 O LIG 1 -4.146 1.519 -1.188 0.00 0.00 -0.389 OA ATOM 14 H LIG 1 -3.268 1.100 -1.335 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 -4.792 0.244 0.819 0.00 0.00 +0.117 C BRANCH 15 16 ATOM 16 N LIG 1 -6.139 -0.266 0.495 0.00 0.00 -0.295 NA ATOM 17 C LIG 1 -7.215 0.556 1.067 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -8.601 0.043 0.727 0.00 0.00 -0.030 A ATOM 19 C LIG 1 -8.804 -0.798 -0.383 0.00 0.00 -0.042 A ATOM 20 C LIG 1 -10.097 -1.233 -0.700 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -11.187 -0.816 0.064 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -10.993 0.033 1.151 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.622 -1.281 -1.187 0.00 0.00 +0.051 C ATOM 24 C LIG 1 -9.707 0.464 1.480 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -6.358 -0.441 -0.946 0.00 0.00 +0.089 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 26 ATOM 26 C LIG 1 3.221 -1.189 -1.054 0.00 0.00 +0.119 C BRANCH 26 30 ATOM 27 N LIG 1 6.822 -0.161 -1.015 0.00 0.00 -0.300 NA ATOM 28 C LIG 1 5.924 -0.094 0.154 0.00 0.00 +0.100 C ATOM 29 C LIG 1 4.595 0.639 -0.154 0.00 0.00 +0.100 C ATOM 30 N LIG 1 3.846 0.116 -1.316 0.00 0.00 -0.296 NA ATOM 31 C LIG 1 4.773 0.042 -2.464 0.00 0.00 +0.100 C ATOM 32 C LIG 1 6.097 -0.706 -2.181 0.00 0.00 +0.100 C BRANCH 27 33 ATOM 33 C LIG 1 8.035 -0.948 -0.751 0.00 0.00 +0.085 C BRANCH 33 34 ATOM 34 C LIG 1 8.984 -0.314 0.272 0.00 0.00 +0.026 C BRANCH 34 35 ATOM 35 C LIG 1 9.438 1.089 -0.132 0.00 0.00 +0.121 C BRANCH 35 37 ATOM 36 O LIG 1 10.800 1.143 1.898 0.00 0.00 -0.251 OA ATOM 37 C LIG 1 10.432 1.645 0.850 0.00 0.00 +0.305 C BRANCH 37 38 ATOM 38 O LIG 1 10.917 2.838 0.456 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 11.537 3.092 1.171 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 13