REMARK Name = BDB008341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.939 0.724 -0.697 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.310 1.831 0.044 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.075 2.114 -0.540 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.961 0.852 -0.568 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.216 -0.275 -1.293 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.159 -0.519 -0.676 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.274 -0.539 0.507 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.135 0.436 -0.029 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.565 1.506 -0.742 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.184 1.585 -0.944 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.318 0.612 -0.435 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -3.888 -0.439 0.301 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.658 0.402 0.141 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.275 -0.894 -0.249 0.00 0.00 -0.285 NA ATOM 15 C LIG 1 -9.635 -1.145 0.294 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -10.715 -0.231 -0.296 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -9.658 -1.097 1.854 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -8.961 0.117 2.349 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.046 0.814 3.582 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.192 1.918 3.481 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.043 2.853 4.514 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -8.777 2.646 5.686 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -9.628 1.548 5.818 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -7.594 1.865 2.240 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -6.913 2.531 1.899 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -9.774 0.628 4.773 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.049 0.772 1.549 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -8.090 -1.322 -1.644 0.00 0.00 +0.122 C BRANCH 28 29 ATOM 29 C LIG 1 -8.040 -0.278 -2.775 0.00 0.00 +0.177 C ATOM 30 F LIG 1 -9.139 0.524 -2.728 0.00 0.00 -0.244 F ATOM 31 C LIG 1 -8.011 -0.943 -4.141 0.00 0.00 +0.045 C ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -5.116 -2.745 1.396 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -5.852 -1.539 1.244 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.330 1.201 -1.197 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 3.333 0.157 -1.378 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.286 -0.582 -2.641 0.00 0.00 +0.103 C ATOM 37 C LIG 1 4.575 -1.406 -2.915 0.00 0.00 +0.120 C ATOM 38 N LIG 1 5.169 -1.997 -1.695 0.00 0.00 -0.323 N ATOM 39 C LIG 1 4.227 -2.085 -0.561 0.00 0.00 +0.120 C ATOM 40 C LIG 1 3.615 -0.700 -0.214 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 6.446 -1.571 -1.285 0.00 0.00 +0.092 A ATOM 42 C LIG 1 7.336 -2.431 -0.602 0.00 0.00 +0.237 A ATOM 43 N LIG 1 8.563 -2.074 -0.154 0.00 0.00 -0.207 NA ATOM 44 C LIG 1 8.954 -0.801 -0.382 0.00 0.00 +0.129 A ATOM 45 C LIG 1 8.158 0.137 -1.026 0.00 0.00 +0.035 A ATOM 46 C LIG 1 6.898 -0.258 -1.476 0.00 0.00 +0.031 A BRANCH 44 47 ATOM 47 C LIG 1 10.318 -0.440 0.138 0.00 0.00 +0.263 C ATOM 48 N LIG 1 10.976 0.595 -0.506 0.00 0.00 -0.299 N ATOM 49 H LIG 1 10.678 0.845 -1.444 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 10.833 -1.051 1.070 0.00 0.00 -0.269 OA BRANCH 48 51 ATOM 51 C LIG 1 12.358 0.917 -0.179 0.00 0.00 +0.160 C ATOM 52 C LIG 1 12.927 1.794 -1.297 0.00 0.00 +0.240 C ATOM 53 O LIG 1 12.382 1.905 -2.398 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.092 2.456 -1.004 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.458 3.043 -1.742 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.543 2.770 0.253 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.415 3.619 0.414 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 13.938 2.001 1.402 0.00 0.00 +0.098 C ATOM 59 C LIG 1 12.479 1.669 1.140 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 44 47 BRANCH 42 60 ATOM 60 O LIG 1 6.912 -3.735 -0.387 0.00 0.00 -0.478 OA ATOM 61 C LIG 1 7.863 -4.527 0.316 0.00 0.00 +0.279 C ENDBRANCH 42 60 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 11