REMARK Name = BDB008299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.248 -0.579 -1.498 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.353 0.479 -1.026 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.146 0.619 -1.953 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.517 -0.720 -2.325 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.129 -1.889 -1.575 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.646 -1.893 -1.776 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.896 -1.406 -1.500 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.443 -0.450 -0.638 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.542 0.437 -0.031 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.165 0.381 -0.294 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.610 -0.550 -1.182 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.518 -1.437 -1.784 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.950 -0.380 -0.384 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.365 -1.177 0.818 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -8.154 -0.423 2.093 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -8.406 -1.295 3.331 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -8.938 0.922 2.199 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -8.888 1.653 0.900 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.223 2.994 0.570 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.985 3.146 -0.800 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.199 4.356 -1.471 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -9.669 5.440 -0.722 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -9.916 5.316 0.644 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -8.528 1.936 -1.278 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -8.256 1.759 -2.236 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -9.697 4.099 1.301 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.456 1.033 -0.254 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -9.758 -1.673 0.659 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -9.841 -3.201 0.630 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -11.148 -3.579 0.662 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -9.336 -3.687 -0.532 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.550 -3.608 -1.693 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.732 -2.270 -2.164 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.054 -0.661 -2.186 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.493 -0.511 -0.794 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 2.992 -1.766 -0.186 0.00 0.00 +0.110 C ATOM 37 C LIG 1 4.528 -1.907 -0.020 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.103 -0.731 0.678 0.00 0.00 -0.318 N ATOM 39 C LIG 1 6.494 -0.611 0.545 0.00 0.00 +0.073 A ATOM 40 C LIG 1 7.229 -1.435 -0.358 0.00 0.00 +0.142 A ATOM 41 O LIG 1 6.638 -2.364 -1.185 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 8.621 -1.359 -0.461 0.00 0.00 +0.061 A ATOM 43 C LIG 1 9.264 -0.445 0.345 0.00 0.00 +0.045 A ATOM 44 C LIG 1 10.696 -0.138 0.442 0.00 0.00 +0.248 C ATOM 45 N LIG 1 10.830 0.827 1.423 0.00 0.00 -0.282 N ATOM 46 C LIG 1 9.553 1.219 1.996 0.00 0.00 +0.144 C ATOM 47 O LIG 1 11.568 -0.656 -0.227 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 8.585 0.367 1.248 0.00 0.00 -0.016 A ATOM 49 C LIG 1 7.205 0.291 1.359 0.00 0.00 +0.032 A ATOM 50 C LIG 1 4.285 0.499 0.679 0.00 0.00 +0.121 C ATOM 51 C LIG 1 5.237 -2.125 -1.362 0.00 0.00 +0.252 C ATOM 52 C LIG 1 3.444 0.604 -0.613 0.00 0.00 +0.103 C BRANCH 45 53 ATOM 53 C LIG 1 12.073 1.484 1.807 0.00 0.00 +0.163 C ATOM 54 C LIG 1 13.122 0.460 2.249 0.00 0.00 +0.240 C ATOM 55 O LIG 1 13.004 -0.199 3.282 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 14.193 0.266 1.412 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.869 -0.421 1.712 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.456 0.874 0.212 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.498 0.636 -0.398 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.418 1.829 -0.321 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.613 2.481 0.787 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8