REMARK Name = BDB041429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.749 -0.884 1.584 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.156 -0.681 2.856 0.00 0.00 +0.024 A ATOM 3 C LIG 1 1.165 -0.243 2.991 0.00 0.00 -0.010 A ATOM 4 C LIG 1 1.542 -0.108 4.371 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.528 -0.436 5.237 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.919 0.010 1.819 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.375 -0.191 0.543 0.00 0.00 -0.038 A ATOM 8 S LIG 1 -0.885 -0.902 4.411 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.055 -0.641 0.449 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.196 -1.298 1.385 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -4.198 1.814 0.440 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -5.067 1.294 -0.582 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -5.394 -0.026 -0.621 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -5.160 -1.006 0.341 0.00 0.00 +0.099 A ATOM 15 N LIG 1 -5.498 -2.317 0.154 0.00 0.00 -0.232 NA ATOM 16 C LIG 1 -6.100 -2.663 -0.994 0.00 0.00 +0.117 A ATOM 17 C LIG 1 -6.380 -1.751 -1.994 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -4.528 -0.687 1.672 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -3.145 -0.195 1.619 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -6.026 -0.419 -1.800 0.00 0.00 +0.051 A ATOM 21 C LIG 1 -2.950 0.928 0.678 0.00 0.00 +0.129 C BRANCH 16 22 ATOM 22 N LIG 1 -6.407 -4.010 -1.153 0.00 0.00 -0.343 N ATOM 23 H LIG 1 -7.385 -4.143 -1.384 0.00 0.00 +0.144 HD ATOM 24 H LIG 1 -6.158 -4.474 -0.283 0.00 0.00 +0.144 HD ENDBRANCH 16 22 BRANCH 11 26 ATOM 25 C LIG 1 -4.910 4.166 -0.245 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -3.744 3.203 -0.053 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.147 0.124 -0.739 0.00 0.00 +0.061 C BRANCH 27 28 ATOM 28 C LIG 1 3.671 -0.001 -0.621 0.00 0.00 -0.017 A ATOM 29 C LIG 1 4.308 -1.271 -0.588 0.00 0.00 -0.020 A ATOM 30 C LIG 1 3.547 -2.562 -0.682 0.00 0.00 +0.046 C ATOM 31 C LIG 1 5.691 -1.276 -0.478 0.00 0.00 +0.087 A ATOM 32 N LIG 1 6.585 -2.376 -0.450 0.00 0.00 -0.261 N ATOM 33 H LIG 1 6.393 -3.004 -1.231 0.00 0.00 +0.168 HD ATOM 34 N LIG 1 7.917 -1.821 -0.481 0.00 0.00 -0.159 NA ATOM 35 H LIG 1 8.457 -2.229 0.292 0.00 0.00 +0.168 HD ATOM 36 N LIG 1 7.785 -0.409 -0.230 0.00 0.00 -0.236 N ATOM 37 C LIG 1 8.652 0.530 -0.920 0.00 0.00 +0.153 C ATOM 38 C LIG 1 6.402 -0.079 -0.359 0.00 0.00 +0.158 A ATOM 39 N LIG 1 5.845 1.137 -0.394 0.00 0.00 -0.237 NA ATOM 40 C LIG 1 4.494 1.139 -0.516 0.00 0.00 +0.117 A ENDBRANCH 27 28 BRANCH 27 41 ATOM 41 C LIG 1 1.609 1.388 -1.451 0.00 0.00 +0.133 C BRANCH 41 42 ATOM 42 C LIG 1 1.069 2.467 -0.550 0.00 0.00 +0.306 C ATOM 43 O LIG 1 -0.092 2.845 -0.513 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 2.001 3.049 0.222 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 1.497 3.698 0.759 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 27 41 ENDBRANCH 7 27 TORSDOF 9