REMARK Name = BDB033356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.719 -0.866 -0.522 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.687 -1.322 -1.468 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.265 -0.214 -1.930 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.882 0.484 -0.713 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.939 1.546 -1.058 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.977 0.606 -0.695 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -2.039 -0.267 -0.028 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.210 0.983 0.237 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.115 -0.186 0.630 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.910 0.147 -1.663 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.933 0.978 -2.113 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.750 0.459 -3.099 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.623 -0.781 -3.609 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -4.632 -1.510 -3.087 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.770 -1.112 -2.139 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -5.154 2.277 -1.743 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.287 2.572 -0.405 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.172 1.948 0.488 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.288 2.426 1.802 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.494 3.485 2.223 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.600 3.929 3.482 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.615 4.111 1.351 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.527 3.669 0.032 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -7.136 0.916 0.055 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -7.142 -0.342 0.682 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -7.934 1.262 -0.813 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.264 -1.266 0.396 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.281 -1.753 -1.054 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.618 -0.683 0.809 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -6.037 -0.833 1.547 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -5.412 -2.132 1.030 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -6.492 -1.006 2.999 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.790 -0.103 -1.195 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 6.292 -1.283 -1.000 0.00 0.00 +0.094 C ATOM 35 C LIG 1 5.125 -1.713 -0.086 0.00 0.00 +0.179 C ATOM 36 O LIG 1 4.481 -0.633 0.576 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 3.965 0.377 -0.294 0.00 0.00 +0.132 C ATOM 38 C LIG 1 5.109 0.992 -1.103 0.00 0.00 +0.034 C ATOM 39 C LIG 1 5.934 -0.056 -1.848 0.00 0.00 +0.024 C BRANCH 34 40 ATOM 40 N LIG 1 7.597 -1.224 -0.328 0.00 0.00 -0.222 NA ATOM 41 H LIG 1 7.720 -2.099 0.168 0.00 0.00 +0.139 HD BRANCH 40 44 ATOM 42 C LIG 1 8.416 2.469 0.692 0.00 0.00 +0.183 C ATOM 43 N LIG 1 8.329 1.202 -0.027 0.00 0.00 -0.223 NA ATOM 44 S LIG 1 8.080 -0.064 0.794 0.00 0.00 +0.139 S ATOM 45 O LIG 1 7.162 -0.227 1.894 0.00 0.00 -0.227 OA BRANCH 44 46 ATOM 46 C LIG 1 9.680 -0.594 1.375 0.00 0.00 +0.062 A ATOM 47 C LIG 1 10.685 -0.874 0.443 0.00 0.00 +0.019 A ATOM 48 C LIG 1 11.933 -1.305 0.890 0.00 0.00 +0.001 A ATOM 49 C LIG 1 12.169 -1.458 2.257 0.00 0.00 +0.000 A ATOM 50 C LIG 1 11.161 -1.180 3.183 0.00 0.00 +0.001 A ATOM 51 C LIG 1 9.910 -0.745 2.744 0.00 0.00 +0.019 A ENDBRANCH 44 46 ENDBRANCH 40 44 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11