REMARK Name = BDB033318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.360 -0.415 0.048 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.537 -1.077 1.078 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.675 -0.099 1.873 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.314 0.611 0.929 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.785 0.135 1.032 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.972 1.168 2.016 0.00 0.00 -0.310 N ATOM 7 C LIG 1 -0.869 1.937 1.507 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.200 0.688 -0.514 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.724 0.796 -0.505 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.213 1.726 2.396 0.00 0.00 +0.187 A ATOM 11 C LIG 1 -4.348 0.944 2.622 0.00 0.00 +0.280 A ATOM 12 N LIG 1 -5.530 1.506 2.975 0.00 0.00 -0.106 NA ATOM 13 N LIG 1 -5.591 2.847 3.123 0.00 0.00 -0.134 NA ATOM 14 C LIG 1 -4.468 3.564 2.922 0.00 0.00 +0.247 A ATOM 15 N LIG 1 -3.273 3.069 2.562 0.00 0.00 -0.214 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.250 -0.438 2.526 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.435 -1.128 2.549 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -6.147 -1.387 1.372 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -7.332 -2.130 1.415 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -7.794 -2.589 2.642 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.934 -3.289 2.692 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.090 -2.343 3.818 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.898 -1.619 3.772 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.619 -0.962 0.063 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.358 -0.074 -0.723 0.00 0.00 -0.286 N ATOM 26 O LIG 1 -4.553 -1.447 -0.307 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.441 0.794 -0.207 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.041 2.272 -0.247 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.763 0.562 -0.936 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -5.922 0.062 -2.131 0.00 0.00 +0.221 C BRANCH 30 31 ATOM 31 C LIG 1 -6.327 -1.095 -3.055 0.00 0.00 +0.405 C ATOM 32 F LIG 1 -5.846 -0.889 -4.305 0.00 0.00 -0.169 F ATOM 33 F LIG 1 -7.676 -1.180 -3.161 0.00 0.00 -0.169 F ATOM 34 F LIG 1 -5.878 -2.295 -2.640 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 3.727 -0.148 0.534 0.00 0.00 +0.116 C BRANCH 35 39 ATOM 36 C LIG 1 7.134 -1.296 -0.659 0.00 0.00 +0.103 C ATOM 37 C LIG 1 6.783 -0.358 0.506 0.00 0.00 +0.180 C ATOM 38 O LIG 1 5.985 0.750 0.069 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 4.728 0.385 -0.528 0.00 0.00 +0.132 C ATOM 40 C LIG 1 4.951 -0.557 -1.717 0.00 0.00 +0.034 C ATOM 41 C LIG 1 5.851 -1.740 -1.365 0.00 0.00 +0.025 C BRANCH 36 42 ATOM 42 N LIG 1 8.044 -0.551 -1.577 0.00 0.00 -0.175 NA ATOM 43 H LIG 1 7.606 0.304 -1.924 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 8.738 -1.404 -2.831 0.00 0.00 +0.095 S ATOM 45 O LIG 1 7.934 -1.145 -3.999 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 9.076 -2.728 -2.377 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 10.129 -0.504 -2.989 0.00 0.00 -0.180 NA ATOM 48 H LIG 1 9.952 0.394 -3.433 0.00 0.00 +0.149 HD BRANCH 47 50 ATOM 49 C LIG 1 12.388 0.114 -2.338 0.00 0.00 +0.022 C ATOM 50 C LIG 1 11.081 -0.505 -1.874 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