REMARK Name = BDB054563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.525 4.436 1.117 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.346 2.949 0.995 0.00 0.00 +0.057 A ATOM 3 N LIG 1 1.411 2.272 0.421 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 1.360 0.970 0.271 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.166 0.267 0.722 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -0.877 0.964 1.277 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -1.847 0.032 1.579 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -1.301 -1.181 1.195 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.048 -1.030 0.655 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.777 2.334 1.417 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.257 0.214 2.197 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -3.880 1.378 2.575 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -5.118 1.015 3.033 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -5.338 -0.316 2.984 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -4.199 -0.799 2.480 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -6.184 1.897 3.470 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -7.116 2.231 2.325 0.00 0.00 +0.235 C ATOM 18 N LIG 1 -7.628 1.146 1.653 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -7.296 0.215 1.908 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -7.410 3.393 2.048 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.477 1.280 0.493 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 -8.248 0.138 -0.461 0.00 0.00 -0.028 A ATOM 23 C LIG 1 -9.237 -0.830 -0.677 0.00 0.00 +0.043 A ATOM 24 C LIG 1 -8.994 -1.885 -1.551 0.00 0.00 +0.124 A ATOM 25 F LIG 1 -9.947 -2.804 -1.752 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -7.780 -2.002 -2.218 0.00 0.00 +0.038 A ATOM 27 C LIG 1 -6.789 -1.045 -2.010 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -7.021 0.019 -1.136 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 29 ATOM 29 N LIG 1 2.376 0.222 -0.300 0.00 0.00 -0.290 N ATOM 30 H LIG 1 2.134 -0.767 -0.330 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 3.579 0.590 -0.810 0.00 0.00 +0.091 A ATOM 32 S LIG 1 4.255 2.169 -0.848 0.00 0.00 +0.027 S ATOM 33 N LIG 1 5.666 1.761 -1.606 0.00 0.00 -0.212 NA ATOM 34 C LIG 1 5.678 0.446 -1.827 0.00 0.00 +0.066 A ATOM 35 C LIG 1 4.499 -0.256 -1.405 0.00 0.00 +0.057 A BRANCH 34 36 ATOM 36 C LIG 1 6.865 -0.175 -2.522 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 N LIG 1 7.910 -0.598 -1.569 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 9.184 -0.875 -2.250 0.00 0.00 +0.085 C ATOM 39 C LIG 1 9.436 -2.363 -2.486 0.00 0.00 +0.015 C ATOM 40 C LIG 1 9.470 -3.137 -1.169 0.00 0.00 +0.002 C ATOM 41 C LIG 1 8.634 -2.465 -0.081 0.00 0.00 +0.015 C ATOM 42 C LIG 1 7.467 -1.684 -0.682 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 9