REMARK Name = BDB033317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.476 0.670 -1.639 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.259 0.735 -2.400 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.498 0.454 -1.082 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.714 1.373 -0.884 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.771 0.683 -0.024 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.296 -0.513 -0.700 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.246 -1.320 -1.353 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.163 -1.026 -0.838 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.807 0.922 -0.397 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.751 1.529 -1.214 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -3.713 1.183 -2.082 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -3.877 1.328 -3.419 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -5.066 1.802 -3.821 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -6.090 2.145 -3.015 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -5.930 2.005 -1.683 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -4.603 1.337 0.150 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.385 1.523 1.753 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.391 2.115 0.965 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -5.142 3.488 1.076 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.901 4.257 1.958 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.884 3.651 2.737 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.595 4.397 3.592 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.132 2.287 2.651 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.519 -0.427 0.727 0.00 0.00 -0.286 N ATOM 25 C LIG 1 -6.624 0.074 1.683 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.004 -0.622 2.484 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.660 -2.349 1.841 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.721 -1.892 0.721 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.164 -2.460 -0.628 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -8.421 0.451 -0.070 0.00 0.00 +0.221 C BRANCH 30 31 ATOM 31 C LIG 1 -9.841 0.648 0.470 0.00 0.00 +0.405 C ATOM 32 F LIG 1 -10.614 -0.437 0.258 0.00 0.00 -0.169 F ATOM 33 F LIG 1 -10.441 1.692 -0.151 0.00 0.00 -0.169 F ATOM 34 F LIG 1 -9.843 0.914 1.795 0.00 0.00 -0.169 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 35 ATOM 35 C LIG 1 3.137 -1.337 0.186 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 C LIG 1 4.420 -0.651 0.722 0.00 0.00 +0.132 C ATOM 37 O LIG 1 5.156 -1.587 1.536 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 6.205 -2.254 0.828 0.00 0.00 +0.180 C ATOM 39 C LIG 1 7.315 -1.250 0.468 0.00 0.00 +0.102 C ATOM 40 C LIG 1 6.726 0.110 0.064 0.00 0.00 +0.025 C ATOM 41 C LIG 1 5.283 -0.038 -0.396 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 N LIG 1 8.201 -1.017 1.639 0.00 0.00 -0.185 NA ATOM 43 H LIG 1 7.695 -0.944 2.526 0.00 0.00 +0.148 HD BRANCH 42 44 ATOM 44 S LIG 1 9.550 -2.012 1.796 0.00 0.00 +0.062 S ATOM 45 O LIG 1 10.158 -1.713 3.071 0.00 0.00 -0.153 OA ATOM 46 O LIG 1 9.177 -3.352 1.403 0.00 0.00 -0.153 OA BRANCH 44 47 ATOM 47 C LIG 1 10.700 -1.508 0.639 0.00 0.00 +0.142 A ATOM 48 C LIG 1 11.235 -0.250 0.464 0.00 0.00 +0.136 A ATOM 49 N LIG 1 12.091 -0.366 -0.592 0.00 0.00 -0.273 N ATOM 50 C LIG 1 12.912 0.674 -1.161 0.00 0.00 +0.172 C ATOM 51 N LIG 1 12.117 -1.603 -1.130 0.00 0.00 -0.178 NA ATOM 52 C LIG 1 11.281 -2.304 -0.356 0.00 0.00 +0.162 A ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 12