REMARK Name = BDB011933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.934 -0.726 -0.431 0.00 0.00 +0.177 C ATOM 2 C LIG 1 1.059 0.402 -1.461 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.718 0.225 -2.494 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.247 1.518 -1.298 0.00 0.00 -0.262 N ATOM 5 C LIG 1 0.323 2.419 -0.165 0.00 0.00 +0.059 A ATOM 6 C LIG 1 1.164 2.190 0.959 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.330 3.203 1.927 0.00 0.00 +0.026 A ATOM 8 C LIG 1 0.653 4.417 1.835 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.218 4.633 0.777 0.00 0.00 +0.054 A ATOM 10 N LIG 1 1.739 0.907 1.241 0.00 0.00 -0.266 N ATOM 11 C LIG 1 3.026 0.795 1.767 0.00 0.00 +0.241 C ATOM 12 O LIG 1 3.795 1.759 1.864 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -0.383 3.642 -0.203 0.00 0.00 +0.044 A ATOM 14 C LIG 1 0.822 -0.216 0.993 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 2.016 -2.953 -0.239 0.00 0.00 +0.230 C ATOM 16 N LIG 1 2.070 -1.629 -0.621 0.00 0.00 -0.301 N ATOM 17 H LIG 1 2.781 -1.361 -1.299 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 1.077 -3.408 0.407 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 3.244 -3.779 -0.692 0.00 0.00 +0.137 C ATOM 20 C LIG 1 3.100 -5.234 -0.251 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 5.667 -3.530 -0.839 0.00 0.00 +0.101 C ATOM 22 N LIG 1 4.456 -3.138 -0.129 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 4.542 -3.417 0.852 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 9 24 ATOM 24 C LIG 1 -0.935 5.871 0.671 0.00 0.00 +0.099 C ATOM 25 N LIG 1 -1.510 6.873 0.564 0.00 0.00 -0.191 NA ENDBRANCH 9 24 BRANCH 4 26 ATOM 26 C LIG 1 -0.548 1.850 -2.485 0.00 0.00 +0.171 C BRANCH 26 27 ATOM 27 C LIG 1 -1.974 1.437 -2.245 0.00 0.00 +0.089 A ATOM 28 C LIG 1 -3.154 2.165 -2.531 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -4.199 1.341 -2.110 0.00 0.00 +0.075 A ATOM 30 C LIG 1 -5.542 1.684 -2.352 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -5.811 2.921 -2.946 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.780 3.780 -3.311 0.00 0.00 +0.001 A ATOM 33 N LIG 1 -3.592 0.233 -1.530 0.00 0.00 -0.231 N ATOM 34 C LIG 1 -3.445 3.412 -3.119 0.00 0.00 +0.012 A ATOM 35 N LIG 1 -2.249 0.229 -1.737 0.00 0.00 -0.169 NA BRANCH 33 36 ATOM 36 C LIG 1 -4.172 -0.863 -0.831 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -5.219 -0.720 0.093 0.00 0.00 +0.077 A ATOM 38 C LIG 1 -5.748 -1.868 0.711 0.00 0.00 +0.021 A ATOM 39 C LIG 1 -5.224 -3.133 0.441 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -4.149 -3.266 -0.431 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -3.617 -2.139 -1.057 0.00 0.00 +0.029 A BRANCH 37 42 ATOM 42 C LIG 1 -5.697 0.548 0.567 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -6.099 1.556 0.978 0.00 0.00 -0.191 NA ENDBRANCH 37 42 ENDBRANCH 33 36 ENDBRANCH 26 27 ENDBRANCH 4 26 BRANCH 11 44 ATOM 44 C LIG 1 3.531 -0.541 2.220 0.00 0.00 +0.261 C BRANCH 44 45 ATOM 45 S LIG 1 3.482 -0.622 3.985 0.00 0.00 -0.025 S ATOM 46 O LIG 1 4.070 -1.896 4.360 0.00 0.00 -0.174 OA ATOM 47 O LIG 1 2.141 -0.284 4.424 0.00 0.00 -0.174 OA ATOM 48 C LIG 1 4.591 0.651 4.553 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 11 44 TORSDOF 10