REMARK Name = BDB033267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.011 -2.427 -1.088 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.785 -1.384 -0.127 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.311 -1.848 -0.070 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.249 -1.974 1.347 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.652 -2.583 1.290 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.590 -1.839 0.433 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 2.039 -1.675 -0.922 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.642 -1.047 -0.964 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.847 -3.163 -0.685 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.435 -2.313 -1.413 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.241 -3.024 -1.433 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.213 -4.319 -1.823 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.382 -4.892 -2.148 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.583 -4.304 -2.125 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.579 -3.014 -1.743 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.492 -1.010 -1.008 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.355 1.165 -1.381 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.900 -0.052 -1.911 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.840 -0.204 -3.302 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.262 0.834 -4.138 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.721 2.026 -3.587 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.119 3.014 -4.397 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.763 2.211 -2.214 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.543 1.377 0.780 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.336 1.402 0.072 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.245 1.655 0.577 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.821 0.873 0.229 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.075 -0.567 0.675 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.008 1.775 0.562 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -6.434 3.171 2.484 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.458 1.674 2.215 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 3.015 -0.572 1.055 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.273 0.074 0.422 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.578 1.290 1.132 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.659 1.160 2.060 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.969 0.919 1.288 0.00 0.00 +0.103 C ATOM 37 C LIG 1 6.781 -0.149 0.196 0.00 0.00 +0.025 C ATOM 38 C LIG 1 5.464 -0.899 0.358 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.381 2.175 0.602 0.00 0.00 -0.175 NA ATOM 40 H LIG 1 6.569 2.680 0.233 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 S LIG 1 8.358 3.244 1.438 0.00 0.00 +0.095 S ATOM 42 O LIG 1 8.348 4.482 0.702 0.00 0.00 -0.141 OA ATOM 43 O LIG 1 8.012 3.166 2.836 0.00 0.00 -0.141 OA BRANCH 41 44 ATOM 44 N LIG 1 9.842 2.494 1.252 0.00 0.00 -0.177 NA ATOM 45 H LIG 1 9.959 1.712 1.891 0.00 0.00 +0.149 HD BRANCH 44 46 ATOM 46 C LIG 1 10.329 2.300 -0.113 0.00 0.00 +0.078 C ATOM 47 C LIG 1 11.647 1.617 -0.351 0.00 0.00 +0.022 C ATOM 48 C LIG 1 10.368 0.939 -0.746 0.00 0.00 +0.022 C ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 12