REMARK Name = BDB008325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.056 1.919 -0.832 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.543 3.046 -0.059 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.982 2.550 1.280 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.070 1.431 1.099 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.497 0.318 0.192 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.083 0.864 -1.114 0.00 0.00 +0.108 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -5.963 0.776 -0.032 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.036 -0.070 -0.594 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -3.756 0.276 -0.856 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -3.360 1.524 -0.551 0.00 0.00 +0.218 A ATOM 11 N LIG 1 -4.198 2.418 0.001 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 -5.471 2.036 0.228 0.00 0.00 +0.121 A BRANCH 7 16 ATOM 13 C LIG 1 -9.127 0.800 -3.142 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -8.411 0.136 -1.960 0.00 0.00 +0.059 C ATOM 15 N LIG 1 -8.312 1.030 -0.760 0.00 0.00 -0.282 NA ATOM 16 C LIG 1 -7.401 0.439 0.270 0.00 0.00 +0.137 C ATOM 17 C LIG 1 -7.686 -1.029 0.438 0.00 0.00 +0.042 A ATOM 18 N LIG 1 -7.295 -1.799 1.498 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -6.733 -1.489 2.281 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -7.766 -3.085 1.341 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.485 -3.127 0.142 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -9.091 -4.338 -0.244 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -8.955 -5.464 0.576 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.227 -5.396 1.762 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -7.617 -4.205 2.168 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -8.422 -1.825 -0.420 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -9.018 -1.269 -1.668 0.00 0.00 +0.056 C BRANCH 15 28 ATOM 28 C LIG 1 -9.642 1.386 -0.182 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 C LIG 1 -9.662 2.603 0.780 0.00 0.00 +0.284 C ATOM 30 F LIG 1 -8.978 3.648 0.245 0.00 0.00 -0.202 F ATOM 31 F LIG 1 -9.038 2.295 1.954 0.00 0.00 -0.202 F BRANCH 29 32 ATOM 32 C LIG 1 -11.083 3.055 1.126 0.00 0.00 +0.232 C BRANCH 32 33 ATOM 33 O LIG 1 -11.863 2.013 1.722 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 -11.408 1.765 2.550 0.00 0.00 +0.210 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 35 ATOM 35 C LIG 1 1.404 2.023 0.580 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 2.495 1.049 0.402 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 3.667 1.661 -0.245 0.00 0.00 +0.085 C ATOM 38 C LIG 1 4.736 2.111 0.751 0.00 0.00 +0.030 C ATOM 39 C LIG 1 5.269 0.928 1.577 0.00 0.00 +0.036 C ATOM 40 C LIG 1 6.600 0.391 1.141 0.00 0.00 +0.004 A ATOM 41 C LIG 1 7.396 0.182 2.277 0.00 0.00 +0.125 A ATOM 42 C LIG 1 8.664 -0.357 2.214 0.00 0.00 +0.059 A ATOM 43 C LIG 1 9.111 -0.656 0.941 0.00 0.00 +0.045 A ATOM 44 C LIG 1 10.410 -1.200 0.528 0.00 0.00 +0.248 C ATOM 45 O LIG 1 11.341 -1.412 1.281 0.00 0.00 -0.270 OA ATOM 46 N LIG 1 10.354 -1.385 -0.847 0.00 0.00 -0.282 N ATOM 47 C LIG 1 9.135 -0.833 -1.423 0.00 0.00 +0.144 C ATOM 48 C LIG 1 8.343 -0.446 -0.215 0.00 0.00 -0.017 A ATOM 49 O LIG 1 6.791 0.567 3.446 0.00 0.00 -0.491 OA ATOM 50 C LIG 1 7.062 0.079 -0.134 0.00 0.00 +0.013 A ATOM 51 C LIG 1 5.700 1.399 2.988 0.00 0.00 +0.240 C ATOM 52 C LIG 1 4.243 -0.223 1.652 0.00 0.00 +0.030 C ATOM 53 C LIG 1 2.815 0.324 1.642 0.00 0.00 +0.085 C BRANCH 46 54 ATOM 54 C LIG 1 11.515 -1.684 -1.679 0.00 0.00 +0.163 C ATOM 55 C LIG 1 12.404 -0.442 -1.851 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.964 0.707 -1.895 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.741 -0.678 -2.079 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.318 0.143 -2.206 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 14.362 -1.889 -2.264 0.00 0.00 +0.219 C ATOM 60 O LIG 1 15.546 -1.949 -2.584 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 13.493 -3.120 -2.143 0.00 0.00 +0.098 C ATOM 62 C LIG 1 12.337 -2.876 -1.187 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 9