REMARK Name = BDB001290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.044 -1.534 -1.428 0.00 0.00 +0.040 C ATOM 2 C LIG 1 0.907 -0.572 -1.035 0.00 0.00 +0.115 C ATOM 3 N LIG 1 -0.296 -1.233 -0.521 0.00 0.00 -0.285 N ATOM 4 C LIG 1 -1.107 -0.459 0.308 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.365 -0.957 0.527 0.00 0.00 -0.295 N ATOM 6 H LIG 1 -2.772 -1.442 -0.255 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 -0.732 0.591 0.820 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 -0.767 -2.407 -1.252 0.00 0.00 +0.109 C ATOM 9 C LIG 1 0.351 -3.372 -1.615 0.00 0.00 +0.019 C ATOM 10 C LIG 1 1.499 -2.661 -2.316 0.00 0.00 +0.009 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.183 -0.737 -2.115 0.00 0.00 +0.153 C BRANCH 11 12 ATOM 12 C LIG 1 4.362 -1.611 -2.509 0.00 0.00 -0.019 A ATOM 13 C LIG 1 4.626 -1.874 -3.863 0.00 0.00 +0.006 A ATOM 14 C LIG 1 5.707 -2.675 -4.233 0.00 0.00 +0.000 A ATOM 15 C LIG 1 6.537 -3.223 -3.256 0.00 0.00 +0.000 A ATOM 16 C LIG 1 6.289 -2.967 -1.910 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.209 -2.166 -1.538 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 O LIG 1 3.648 0.256 -1.191 0.00 0.00 -0.372 OA BRANCH 18 19 ATOM 19 C LIG 1 4.160 1.423 -1.832 0.00 0.00 +0.163 C BRANCH 19 20 ATOM 20 C LIG 1 4.799 2.315 -0.781 0.00 0.00 +0.056 C BRANCH 20 21 ATOM 21 C LIG 1 6.064 1.683 -0.208 0.00 0.00 +0.162 C BRANCH 21 22 ATOM 22 O LIG 1 6.650 2.555 0.764 0.00 0.00 -0.380 OA BRANCH 22 24 ATOM 23 C LIG 1 6.800 3.307 3.024 0.00 0.00 +0.034 C ATOM 24 C LIG 1 6.192 2.284 2.086 0.00 0.00 +0.156 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 5 25 ATOM 25 C LIG 1 -3.354 -0.200 1.315 0.00 0.00 +0.088 C BRANCH 25 26 ATOM 26 C LIG 1 -4.046 0.828 0.389 0.00 0.00 +0.027 C BRANCH 26 27 ATOM 27 C LIG 1 -5.101 1.798 0.965 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -6.518 1.216 1.032 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -7.561 2.303 1.315 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -7.010 3.501 2.092 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -5.889 3.095 3.037 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -4.706 2.449 2.302 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -4.300 -1.193 2.025 0.00 0.00 +0.103 C BRANCH 33 34 ATOM 34 N LIG 1 -5.020 -2.064 1.080 0.00 0.00 -0.317 NA ATOM 35 H LIG 1 -4.337 -2.676 0.637 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -5.988 -2.897 1.789 0.00 0.00 +0.101 C ENDBRANCH 33 34 ENDBRANCH 25 33 ENDBRANCH 5 25 TORSDOF 13