REMARK Name = BDB012049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.283 -1.379 -0.841 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -2.048 -1.559 -0.324 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -1.211 -0.494 -0.328 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.555 0.776 -0.804 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -2.846 0.935 -1.313 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.716 -0.156 -1.341 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.615 1.896 -0.811 0.00 0.00 +0.085 A ATOM 8 N LIG 1 0.009 2.360 -1.960 0.00 0.00 -0.299 N ATOM 9 C LIG 1 0.888 3.362 -1.571 0.00 0.00 +0.139 A ATOM 10 C LIG 1 1.643 4.011 -2.592 0.00 0.00 +0.050 A ATOM 11 C LIG 1 1.502 3.643 -3.884 0.00 0.00 -0.046 A ATOM 12 C LIG 1 0.580 2.571 -4.249 0.00 0.00 +0.021 A ATOM 13 C LIG 1 2.262 4.293 -5.003 0.00 0.00 +0.044 C ATOM 14 N LIG 1 0.877 3.535 -0.271 0.00 0.00 -0.226 NA ATOM 15 C LIG 1 -0.137 1.961 -3.289 0.00 0.00 +0.093 A ATOM 16 C LIG 1 -0.064 2.656 0.209 0.00 0.00 +0.116 A BRANCH 16 17 ATOM 17 C LIG 1 -0.397 2.597 1.726 0.00 0.00 +0.089 A ATOM 18 N LIG 1 0.212 3.320 2.724 0.00 0.00 -0.332 N ATOM 19 C LIG 1 1.304 4.244 2.580 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -0.387 2.991 3.908 0.00 0.00 +0.199 A ATOM 21 N LIG 1 -1.331 2.094 3.736 0.00 0.00 -0.243 NA ATOM 22 C LIG 1 -1.348 1.845 2.383 0.00 0.00 +0.140 A ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 24 ATOM 23 C LIG 1 -5.284 -2.753 -1.432 0.00 0.00 +0.235 C ATOM 24 N LIG 1 -4.069 -2.529 -0.820 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -3.653 -3.292 -0.313 0.00 0.00 +0.156 HD ATOM 26 O LIG 1 -5.885 -1.952 -2.142 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -5.817 -4.182 -1.151 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -7.040 -4.477 -2.033 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -6.276 -5.638 0.763 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -6.125 -4.269 0.292 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -6.984 -3.743 0.474 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 3 32 ATOM 32 C LIG 1 0.097 -0.780 0.190 0.00 0.00 -0.040 C ATOM 33 C LIG 1 1.217 -0.921 0.611 0.00 0.00 -0.059 C BRANCH 33 34 ATOM 34 C LIG 1 2.561 -0.995 1.089 0.00 0.00 +0.026 A ATOM 35 C LIG 1 3.293 0.181 1.272 0.00 0.00 +0.025 A ATOM 36 C LIG 1 4.618 0.141 1.727 0.00 0.00 -0.014 A ATOM 37 C LIG 1 5.226 -1.103 2.003 0.00 0.00 +0.003 A ATOM 38 C LIG 1 6.566 -1.078 2.446 0.00 0.00 +0.046 A ATOM 39 N LIG 1 7.271 0.070 2.620 0.00 0.00 -0.260 NA ATOM 40 C LIG 1 6.647 1.234 2.347 0.00 0.00 +0.111 A ATOM 41 C LIG 1 7.319 -2.344 2.748 0.00 0.00 +0.066 C ATOM 42 C LIG 1 4.465 -2.280 1.815 0.00 0.00 +0.011 A ATOM 43 C LIG 1 5.346 1.320 1.906 0.00 0.00 +0.028 A ATOM 44 C LIG 1 3.146 -2.225 1.361 0.00 0.00 +0.017 A ENDBRANCH 33 34 ENDBRANCH 3 32 TORSDOF 7