REMARK Name = BDB033298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.179 -1.373 2.033 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.403 -1.926 1.010 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.333 -3.262 0.815 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.003 -4.040 1.676 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.731 -3.619 2.716 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.813 -2.281 2.861 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.676 -1.082 0.127 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.827 -1.562 -0.932 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.380 -0.926 -0.209 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.260 -0.093 -1.148 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.601 0.206 -0.480 0.00 0.00 +0.085 C ATOM 12 N LIG 1 3.364 -1.002 -0.129 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 2.525 -2.207 -0.012 0.00 0.00 +0.085 C ATOM 14 C LIG 1 1.197 -1.888 0.670 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.686 -0.136 0.583 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 4.522 -1.246 -1.004 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.848 -0.639 -0.481 0.00 0.00 +0.132 C ATOM 18 O LIG 1 6.932 -1.139 -1.291 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 7.457 -0.183 -2.212 0.00 0.00 +0.180 C ATOM 20 C LIG 1 8.127 0.979 -1.454 0.00 0.00 +0.102 C ATOM 21 C LIG 1 7.266 1.430 -0.264 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.844 0.892 -0.368 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 9.442 0.515 -0.959 0.00 0.00 -0.190 NA ATOM 24 H LIG 1 9.426 -0.288 -0.324 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.639 1.628 -0.605 0.00 0.00 +0.027 S ATOM 26 O LIG 1 11.530 0.973 0.325 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.018 2.897 -0.305 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 11.474 1.753 -2.172 0.00 0.00 +0.214 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -3.240 -0.004 2.150 0.00 0.00 -0.450 OA BRANCH 29 31 ATOM 30 C LIG 1 -5.569 0.616 2.498 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.234 0.546 2.920 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -3.857 1.128 4.133 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -4.823 1.730 4.941 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -6.154 1.754 4.528 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -7.074 2.329 5.312 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -6.541 1.200 3.315 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -5.714 0.678 0.024 0.00 0.00 -0.290 N ATOM 38 C LIG 1 -6.002 0.022 1.225 0.00 0.00 +0.251 C ATOM 39 O LIG 1 -6.601 -1.045 1.316 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -6.035 0.004 -1.245 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -7.492 -0.377 -1.488 0.00 0.00 +0.182 C ATOM 42 O LIG 1 -7.471 -1.362 -2.538 0.00 0.00 -0.378 OA ATOM 43 C LIG 1 -6.144 -1.910 -2.613 0.00 0.00 +0.162 C ATOM 44 C LIG 1 -5.329 -1.317 -1.480 0.00 0.00 +0.053 C ENDBRANCH 37 40 BRANCH 37 46 ATOM 45 C LIG 1 -6.281 3.020 -0.599 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -5.217 2.074 -0.038 0.00 0.00 +0.071 C ATOM 47 C LIG 1 -3.900 2.189 -0.806 0.00 0.00 +0.028 C ENDBRANCH 37 46 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 10