REMARK Name = BDB033195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.345 1.485 0.920 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.350 2.183 0.138 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.293 1.631 1.124 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.347 0.288 0.767 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.396 0.492 -0.325 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.420 1.471 0.081 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.821 2.768 0.424 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.783 2.630 1.542 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.490 1.525 2.091 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.570 1.646 -0.079 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.686 1.948 0.955 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.062 2.730 1.993 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.309 3.221 1.973 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.212 3.046 1.002 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.809 2.253 -0.008 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.324 0.881 -1.190 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.185 -1.366 -0.176 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -3.731 -0.348 -1.027 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -2.638 -0.600 -1.867 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -1.964 -1.821 -1.804 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -2.390 -2.793 -0.906 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -1.737 -3.961 -0.844 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -3.494 -2.582 -0.093 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.642 -1.542 0.050 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.405 -1.253 0.640 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.247 -0.967 1.823 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.866 -1.521 0.879 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.845 -2.599 1.965 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.173 -0.141 1.460 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -7.379 -0.877 -2.225 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.804 -1.975 -1.344 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.456 1.583 -0.970 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.698 2.454 -0.622 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.298 1.984 0.593 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.630 1.492 0.488 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.803 0.519 -0.683 0.00 0.00 +0.103 C ATOM 37 C LIG 1 6.427 1.195 -2.009 0.00 0.00 +0.025 C ATOM 38 C LIG 1 5.684 2.512 -1.798 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 8.206 0.040 -0.718 0.00 0.00 -0.174 NA ATOM 40 H LIG 1 8.862 0.710 -1.119 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 S LIG 1 8.487 -1.472 -1.375 0.00 0.00 +0.098 S ATOM 42 O LIG 1 9.911 -1.691 -1.327 0.00 0.00 -0.141 OA ATOM 43 O LIG 1 7.736 -1.583 -2.600 0.00 0.00 -0.141 OA BRANCH 41 44 ATOM 44 N LIG 1 7.764 -2.429 -0.212 0.00 0.00 -0.155 NA ATOM 45 C LIG 1 7.705 -3.921 -0.292 0.00 0.00 +0.187 C ATOM 46 C LIG 1 7.832 -4.039 1.242 0.00 0.00 +0.277 C ATOM 47 F LIG 1 6.689 -4.326 1.910 0.00 0.00 -0.203 F ATOM 48 F LIG 1 8.774 -4.900 1.696 0.00 0.00 -0.203 F ATOM 49 C LIG 1 8.237 -2.550 1.202 0.00 0.00 +0.187 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11