REMARK Name = BDB041396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.566 -1.088 1.292 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.497 -2.349 1.934 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.470 -3.298 1.589 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.342 -4.495 2.374 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.692 -4.436 3.275 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.403 -2.981 0.569 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.381 -1.744 -0.087 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.519 -2.951 3.196 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.388 -0.825 0.285 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.597 -0.026 1.629 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -4.463 -0.519 -0.923 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -5.308 0.648 -0.820 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -4.779 1.789 -0.300 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -4.112 1.856 0.927 0.00 0.00 +0.100 A ATOM 15 N LIG 1 -3.593 3.010 1.427 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 -3.798 4.112 0.690 0.00 0.00 +0.213 A ATOM 17 C LIG 1 -4.476 4.162 -0.510 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -3.932 0.595 1.738 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -2.960 -0.364 1.177 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -4.983 2.968 -1.010 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -3.041 -0.451 -0.296 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 -6.537 -1.966 -1.230 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.249 -1.753 -0.443 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 -3.277 5.240 1.229 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -2.897 4.873 2.048 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 2.364 -1.351 -1.196 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 3.188 -0.090 -0.869 0.00 0.00 -0.033 A ATOM 28 C LIG 1 3.375 0.949 -1.825 0.00 0.00 -0.017 A ATOM 29 C LIG 1 2.756 0.894 -3.196 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.156 2.065 -1.441 0.00 0.00 +0.117 A ATOM 31 N LIG 1 4.482 3.189 -2.156 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 5.233 3.966 -1.391 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 5.381 3.351 -0.206 0.00 0.00 -0.246 N ATOM 34 C LIG 1 6.158 3.990 0.825 0.00 0.00 +0.175 C ATOM 35 C LIG 1 4.725 2.144 -0.174 0.00 0.00 +0.106 A ATOM 36 C LIG 1 4.555 1.133 0.774 0.00 0.00 +0.079 A ATOM 37 C LIG 1 3.784 0.024 0.406 0.00 0.00 +0.025 A BRANCH 36 38 ATOM 38 C LIG 1 5.152 1.239 2.066 0.00 0.00 +0.101 C ATOM 39 N LIG 1 5.657 1.368 3.103 0.00 0.00 -0.191 NA ENDBRANCH 36 38 ENDBRANCH 26 27 BRANCH 26 40 ATOM 40 C LIG 1 3.236 -2.461 -1.818 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 4.468 -2.834 -1.036 0.00 0.00 +0.306 C ATOM 42 O LIG 1 4.554 -3.043 0.161 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 5.550 -2.979 -1.827 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 6.270 -3.236 -1.214 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 26 40 ENDBRANCH 7 26 TORSDOF 10