REMARK Name = BDB051527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.351 2.614 -1.607 0.00 0.00 +0.162 A ATOM 2 C LIG 1 2.503 2.088 -1.004 0.00 0.00 +0.164 A ATOM 3 C LIG 1 2.369 1.124 0.002 0.00 0.00 +0.078 A ATOM 4 C LIG 1 1.129 0.678 0.440 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.026 1.220 -0.136 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -1.247 0.730 0.374 0.00 0.00 +0.134 A ATOM 7 N LIG 1 -1.291 -0.215 1.329 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -0.121 -0.661 1.791 0.00 0.00 +0.223 A ATOM 9 N LIG 1 1.089 -0.254 1.397 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.097 2.184 -1.169 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.426 3.939 -3.369 0.00 0.00 +0.277 C ATOM 12 O LIG 1 1.550 3.544 -2.596 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -2.463 1.283 -0.119 0.00 0.00 -0.299 N ATOM 14 H LIG 1 -2.428 2.284 0.034 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.779 0.778 0.020 0.00 0.00 +0.035 A ATOM 16 C LIG 1 -4.893 1.641 -0.073 0.00 0.00 -0.029 A ATOM 17 C LIG 1 -4.733 3.129 -0.240 0.00 0.00 +0.045 C ATOM 18 C LIG 1 -6.202 1.114 0.005 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -6.441 -0.262 0.142 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -5.326 -1.108 0.179 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -4.024 -0.598 0.108 0.00 0.00 +0.024 A BRANCH 19 22 ATOM 22 C LIG 1 -7.792 -0.858 0.225 0.00 0.00 +0.109 A ATOM 23 S LIG 1 -9.200 0.103 0.481 0.00 0.00 -0.067 S ATOM 24 C LIG 1 -10.188 -1.302 0.454 0.00 0.00 +0.040 A ATOM 25 C LIG 1 -9.378 -2.418 0.255 0.00 0.00 +0.079 A ATOM 26 C LIG 1 -9.979 -3.692 0.199 0.00 0.00 +0.029 A ATOM 27 C LIG 1 -11.365 -3.814 0.341 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -12.155 -2.685 0.538 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -11.581 -1.411 0.598 0.00 0.00 +0.017 A ATOM 30 N LIG 1 -8.025 -2.153 0.132 0.00 0.00 -0.239 NA ENDBRANCH 19 22 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 31 ATOM 31 O LIG 1 3.700 2.559 -1.483 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 4.912 2.171 -0.832 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 5.455 0.880 -1.444 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 6.757 0.414 -0.782 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 6.599 0.155 0.660 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 7.914 0.142 1.333 0.00 0.00 +0.100 C ATOM 37 C LIG 1 8.842 -1.048 0.967 0.00 0.00 +0.099 C ATOM 38 N LIG 1 8.129 -2.268 0.544 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 8.940 -3.461 0.752 0.00 0.00 +0.105 C ATOM 40 C LIG 1 6.829 -2.360 1.219 0.00 0.00 +0.099 C ATOM 41 C LIG 1 5.916 -1.138 0.920 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9