REMARK Name = BDB036295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.121 1.413 -0.404 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.045 1.470 -1.819 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.927 0.755 -2.636 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.656 0.972 -4.030 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.402 1.821 -4.243 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.916 -0.046 -2.019 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.020 -0.143 -0.622 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.080 2.369 -2.782 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -1.127 0.596 0.160 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 0.827 2.169 0.506 0.00 0.00 +0.145 C BRANCH 10 17 ATOM 11 C LIG 1 7.237 0.408 1.181 0.00 0.00 +0.218 A ATOM 12 N LIG 1 6.215 -0.138 0.491 0.00 0.00 -0.176 NA ATOM 13 C LIG 1 5.074 0.582 0.407 0.00 0.00 +0.245 A ATOM 14 O LIG 1 4.107 -0.002 -0.354 0.00 0.00 -0.470 OA ATOM 15 C LIG 1 3.148 -0.704 0.459 0.00 0.00 +0.191 C ATOM 16 C LIG 1 2.273 0.276 1.276 0.00 0.00 +0.154 C ATOM 17 N LIG 1 2.181 1.572 0.551 0.00 0.00 -0.169 NA ATOM 18 S LIG 1 3.394 2.695 0.953 0.00 0.00 +0.066 S ATOM 19 O LIG 1 3.118 3.094 2.320 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 3.477 3.682 -0.098 0.00 0.00 -0.153 OA ATOM 21 C LIG 1 4.914 1.822 0.991 0.00 0.00 +0.167 A ATOM 22 C LIG 1 5.976 2.356 1.725 0.00 0.00 +0.039 A ATOM 23 C LIG 1 7.163 1.637 1.816 0.00 0.00 +0.069 A BRANCH 15 24 ATOM 24 C LIG 1 2.276 -1.541 -0.492 0.00 0.00 +0.042 C ATOM 25 C LIG 1 3.078 -2.619 -1.208 0.00 0.00 +0.007 C ENDBRANCH 15 24 BRANCH 11 26 ATOM 26 O LIG 1 8.434 -0.268 1.306 0.00 0.00 -0.477 OA BRANCH 26 28 ATOM 27 C LIG 1 7.992 -2.656 1.287 0.00 0.00 +0.048 C ATOM 28 C LIG 1 8.533 -1.460 0.526 0.00 0.00 +0.227 C ENDBRANCH 26 28 ENDBRANCH 11 26 ENDBRANCH 10 17 ENDBRANCH 1 10 BRANCH 7 29 ATOM 29 C LIG 1 -3.116 -1.033 -0.029 0.00 0.00 +0.060 C BRANCH 29 30 ATOM 30 C LIG 1 -4.474 -0.313 0.013 0.00 0.00 -0.034 A ATOM 31 C LIG 1 -5.614 -0.826 -0.674 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -5.559 -2.088 -1.490 0.00 0.00 +0.046 C ATOM 33 C LIG 1 -6.824 -0.105 -0.558 0.00 0.00 +0.116 A ATOM 34 N LIG 1 -8.062 -0.358 -1.099 0.00 0.00 -0.129 NA ATOM 35 N LIG 1 -8.893 0.594 -0.700 0.00 0.00 -0.065 NA ATOM 36 N LIG 1 -8.193 1.441 0.073 0.00 0.00 -0.247 N ATOM 37 C LIG 1 -8.835 2.590 0.659 0.00 0.00 +0.175 C ATOM 38 C LIG 1 -6.886 1.055 0.201 0.00 0.00 +0.089 A ATOM 39 C LIG 1 -5.792 1.585 0.878 0.00 0.00 +0.030 A ATOM 40 C LIG 1 -4.592 0.878 0.765 0.00 0.00 +0.007 A ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 C LIG 1 -2.765 -1.620 1.349 0.00 0.00 +0.133 C BRANCH 41 42 ATOM 42 C LIG 1 -3.577 -2.856 1.626 0.00 0.00 +0.306 C ATOM 43 O LIG 1 -3.220 -3.978 1.299 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -4.742 -2.625 2.264 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -4.959 -1.681 2.395 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 29 41 ENDBRANCH 7 29 TORSDOF 10