REMARK Name = BDB033278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.370 -0.325 1.235 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.894 0.356 2.454 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.538 1.032 2.273 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.528 -0.024 1.930 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.804 0.582 1.293 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.348 0.645 2.622 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.484 -0.405 3.088 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.059 -1.244 1.210 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.270 -0.817 0.384 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.714 0.759 2.961 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.556 1.663 2.311 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.852 1.727 2.791 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -6.336 0.947 3.776 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -5.450 0.110 4.326 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -4.165 -0.017 3.974 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.061 2.462 1.309 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.941 2.916 0.357 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.339 2.127 -0.734 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.171 2.656 -1.724 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.615 3.966 -1.599 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.424 4.478 -2.534 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.224 4.763 -0.524 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.370 4.244 0.449 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -4.815 0.765 -0.911 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -5.558 -0.328 -0.440 0.00 0.00 -0.286 N ATOM 26 O LIG 1 -3.722 0.668 -1.463 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.965 -1.667 -0.660 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.184 -2.164 -2.091 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -5.395 -2.720 0.361 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -6.962 -0.212 0.036 0.00 0.00 +0.221 C BRANCH 30 31 ATOM 31 C LIG 1 -8.065 -0.549 -0.972 0.00 0.00 +0.405 C ATOM 32 F LIG 1 -9.257 -0.080 -0.532 0.00 0.00 -0.169 F ATOM 33 F LIG 1 -8.200 -1.880 -1.150 0.00 0.00 -0.169 F ATOM 34 F LIG 1 -7.832 0.016 -2.177 0.00 0.00 -0.169 F ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 35 ATOM 35 C LIG 1 3.307 0.524 0.474 0.00 0.00 +0.116 C BRANCH 35 39 ATOM 36 C LIG 1 6.907 -0.460 -1.478 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.798 0.279 -2.252 0.00 0.00 +0.180 C ATOM 38 O LIG 1 4.833 0.826 -1.355 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 4.051 -0.181 -0.687 0.00 0.00 +0.132 C ATOM 40 C LIG 1 4.927 -1.351 -0.200 0.00 0.00 +0.034 C ATOM 41 C LIG 1 6.396 -0.951 -0.115 0.00 0.00 +0.025 C BRANCH 36 42 ATOM 42 N LIG 1 7.405 -1.641 -2.232 0.00 0.00 -0.175 NA ATOM 43 H LIG 1 6.663 -2.271 -2.542 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 8.461 -1.394 -3.503 0.00 0.00 +0.095 S ATOM 45 O LIG 1 8.015 -0.232 -4.227 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 8.652 -2.674 -4.135 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 9.834 -0.974 -2.665 0.00 0.00 -0.180 NA ATOM 48 H LIG 1 9.801 -0.017 -2.325 0.00 0.00 +0.149 HD BRANCH 47 50 ATOM 49 C LIG 1 11.828 -1.539 -1.396 0.00 0.00 +0.022 C ATOM 50 C LIG 1 10.416 -1.967 -1.755 0.00 0.00 +0.103 C ENDBRANCH 47 50 ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 36 42 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 13