REMARK Name = BDB013467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.398 3.041 -1.860 0.00 0.00 +0.044 C ATOM 2 C LIG 1 1.208 2.262 -1.370 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.228 1.555 -0.154 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.079 0.843 0.241 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.071 0.765 -0.568 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.063 1.465 -1.778 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.059 2.202 -2.170 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.456 1.509 0.739 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 3.624 0.851 0.099 0.00 0.00 -0.171 NA ATOM 10 S LIG 1 5.099 1.327 0.787 0.00 0.00 +0.063 S ATOM 11 O LIG 1 5.187 0.801 2.134 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 5.204 2.759 0.578 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 6.291 0.524 -0.239 0.00 0.00 +0.126 A ATOM 14 C LIG 1 6.395 -0.874 -0.290 0.00 0.00 +0.056 A ATOM 15 C LIG 1 7.407 -1.392 -1.131 0.00 0.00 +0.025 A ATOM 16 C LIG 1 8.270 -0.576 -1.868 0.00 0.00 +0.002 A ATOM 17 C LIG 1 8.147 0.802 -1.790 0.00 0.00 +0.002 A ATOM 18 N LIG 1 5.595 -1.809 0.373 0.00 0.00 -0.330 N ATOM 19 C LIG 1 6.332 -2.546 1.412 0.00 0.00 +0.129 C ATOM 20 C LIG 1 4.183 -1.562 0.727 0.00 0.00 +0.122 C ATOM 21 C LIG 1 7.160 1.352 -0.979 0.00 0.00 +0.030 A ATOM 22 C LIG 1 3.423 -0.603 -0.196 0.00 0.00 +0.128 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -2.255 -0.072 -0.078 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -1.867 -1.518 0.303 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -1.181 -2.416 -0.567 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -0.741 -2.047 -1.956 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -0.868 -3.698 -0.054 0.00 0.00 +0.116 A ATOM 28 N LIG 1 -0.192 -4.739 -0.642 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -0.138 -5.743 0.222 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -0.776 -5.348 1.337 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -0.876 -6.257 2.447 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -1.249 -4.068 1.229 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -1.947 -3.223 2.088 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -2.242 -1.948 1.598 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -3.527 -0.104 -0.942 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -4.267 1.209 -0.920 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -4.464 1.896 -1.912 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.718 1.488 0.333 0.00 0.00 -0.463 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.431 2.732 0.481 0.00 0.00 +0.247 C BRANCH 39 40 ATOM 40 C LIG 1 -6.918 2.540 0.142 0.00 0.00 +0.125 C BRANCH 40 41 ATOM 41 N LIG 1 -7.738 3.752 0.320 0.00 0.00 -0.305 NA ATOM 42 C LIG 1 -7.898 4.107 1.731 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -9.056 3.559 -0.293 0.00 0.00 +0.104 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 10