REMARK Name = BDB031950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.036 0.896 -0.723 0.00 0.00 +0.079 C ATOM 2 C LIG 1 -1.410 2.105 -1.426 0.00 0.00 +0.041 C ATOM 3 C LIG 1 0.003 1.773 -1.900 0.00 0.00 +0.110 C ATOM 4 N LIG 1 0.804 1.094 -0.887 0.00 0.00 -0.297 N ATOM 5 C LIG 1 2.111 0.759 -1.238 0.00 0.00 +0.249 C ATOM 6 O LIG 1 2.623 1.091 -2.307 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.234 1.006 0.454 0.00 0.00 +0.110 C ATOM 8 C LIG 1 -1.146 0.357 0.419 0.00 0.00 +0.041 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -3.210 2.775 1.548 0.00 0.00 +0.041 C ATOM 10 C LIG 1 -3.989 2.288 0.326 0.00 0.00 +0.108 C ATOM 11 N LIG 1 -3.456 1.067 -0.294 0.00 0.00 -0.295 N ATOM 12 C LIG 1 -4.392 0.002 -0.189 0.00 0.00 +0.147 C ATOM 13 S LIG 1 -4.071 -1.584 -0.631 0.00 0.00 -0.018 S ATOM 14 N LIG 1 -5.550 0.497 0.409 0.00 0.00 -0.220 N ATOM 15 C LIG 1 -5.360 1.802 0.812 0.00 0.00 +0.249 C ATOM 16 O LIG 1 -6.143 2.521 1.426 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -4.252 3.410 -0.684 0.00 0.00 +0.041 C BRANCH 14 18 ATOM 18 C LIG 1 -6.774 -0.200 0.649 0.00 0.00 +0.044 A ATOM 19 C LIG 1 -7.314 -1.087 -0.296 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -8.529 -1.771 -0.071 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -9.223 -1.552 1.129 0.00 0.00 +0.064 A ATOM 22 C LIG 1 -8.707 -0.654 2.069 0.00 0.00 +0.021 A ATOM 23 C LIG 1 -7.503 0.016 1.826 0.00 0.00 +0.025 A BRANCH 20 24 ATOM 24 C LIG 1 -9.072 -2.715 -1.117 0.00 0.00 +0.419 C ATOM 25 F LIG 1 -9.196 -3.987 -0.658 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -10.302 -2.342 -1.562 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -8.290 -2.795 -2.229 0.00 0.00 -0.166 F ENDBRANCH 20 24 BRANCH 21 28 ATOM 28 C LIG 1 -10.461 -2.220 1.421 0.00 0.00 +0.100 C ATOM 29 N LIG 1 -11.461 -2.755 1.663 0.00 0.00 -0.191 NA ENDBRANCH 21 28 ENDBRANCH 14 18 ENDBRANCH 1 11 BRANCH 5 30 ATOM 30 C LIG 1 2.956 -0.003 -0.304 0.00 0.00 +0.072 A ATOM 31 C LIG 1 2.581 -1.267 0.141 0.00 0.00 +0.135 A ATOM 32 F LIG 1 1.411 -1.809 -0.227 0.00 0.00 -0.205 F ATOM 33 C LIG 1 3.415 -1.988 0.989 0.00 0.00 +0.039 A ATOM 34 C LIG 1 4.647 -1.453 1.372 0.00 0.00 +0.007 A ATOM 35 C LIG 1 5.064 -0.201 0.893 0.00 0.00 -0.041 A ATOM 36 C LIG 1 4.201 0.527 0.059 0.00 0.00 +0.020 A BRANCH 35 37 ATOM 37 C LIG 1 6.404 0.379 1.289 0.00 0.00 +0.093 C BRANCH 37 38 ATOM 38 C LIG 1 7.565 -0.590 1.106 0.00 0.00 +0.074 A ATOM 39 C LIG 1 8.112 -0.851 -0.251 0.00 0.00 +0.011 A ATOM 40 C LIG 1 9.168 -1.756 -0.346 0.00 0.00 +0.050 A ATOM 41 C LIG 1 9.739 -2.061 -1.588 0.00 0.00 +0.014 A ATOM 42 C LIG 1 9.248 -1.456 -2.743 0.00 0.00 +0.001 A ATOM 43 C LIG 1 8.192 -0.549 -2.656 0.00 0.00 +0.001 A ATOM 44 C LIG 1 9.681 -2.394 0.877 0.00 0.00 +0.272 A ATOM 45 O LIG 1 10.609 -3.193 0.843 0.00 0.00 -0.266 OA ATOM 46 N LIG 1 9.060 -2.039 2.049 0.00 0.00 -0.242 N ATOM 47 H LIG 1 9.404 -2.467 2.903 0.00 0.00 +0.192 HD ATOM 48 C LIG 1 7.624 -0.244 -1.414 0.00 0.00 +0.010 A ATOM 49 N LIG 1 8.028 -1.163 2.178 0.00 0.00 -0.175 NA ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 5 30 TORSDOF 7