REMARK Name = BDB008313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.518 2.079 1.987 0.00 0.00 -0.315 N ATOM 2 C LIG 1 -3.151 1.141 3.056 0.00 0.00 +0.107 C ATOM 3 C LIG 1 -2.366 -0.042 2.482 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -1.121 0.471 1.734 0.00 0.00 -0.026 C ATOM 5 C LIG 1 -0.201 -0.674 1.203 0.00 0.00 +0.011 C ATOM 6 C LIG 1 0.617 -0.558 2.518 0.00 0.00 +0.004 C ATOM 7 C LIG 1 0.083 0.893 2.640 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -1.509 1.491 0.654 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.349 2.619 1.268 0.00 0.00 +0.107 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.813 1.121 -0.450 0.00 0.00 -0.006 A ATOM 11 C LIG 1 -5.622 1.656 -0.921 0.00 0.00 +0.118 A ATOM 12 N LIG 1 -4.561 1.982 -0.144 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 -4.623 1.760 1.186 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -5.797 1.251 1.741 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -6.882 0.916 0.927 0.00 0.00 +0.010 A BRANCH 10 19 ATOM 16 C LIG 1 -8.908 -0.021 -4.249 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -8.837 -0.942 -3.017 0.00 0.00 +0.059 C ATOM 18 N LIG 1 -7.689 -0.524 -2.158 0.00 0.00 -0.282 NA ATOM 19 C LIG 1 -7.912 0.762 -1.435 0.00 0.00 +0.136 C ATOM 20 C LIG 1 -9.316 0.843 -0.906 0.00 0.00 +0.042 A ATOM 21 N LIG 1 -9.793 1.786 -0.030 0.00 0.00 -0.356 N ATOM 22 H LIG 1 -9.256 2.539 0.378 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -11.128 1.558 0.223 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -11.524 0.475 -0.566 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -12.863 0.043 -0.501 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -13.756 0.703 0.350 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -13.333 1.781 1.127 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -12.010 2.231 1.078 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -10.381 0.060 -1.300 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -10.231 -1.015 -2.320 0.00 0.00 +0.056 C BRANCH 18 31 ATOM 31 C LIG 1 -7.136 -1.642 -1.357 0.00 0.00 +0.157 C BRANCH 31 32 ATOM 32 C LIG 1 -7.953 -2.292 -0.233 0.00 0.00 +0.355 C ATOM 33 F LIG 1 -8.806 -3.214 -0.752 0.00 0.00 -0.208 F ATOM 34 F LIG 1 -7.109 -2.986 0.581 0.00 0.00 -0.208 F ENDBRANCH 31 32 ENDBRANCH 18 31 ENDBRANCH 10 19 ENDBRANCH 1 13 BRANCH 6 35 ATOM 35 C LIG 1 2.122 -0.831 2.513 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 2.813 -0.110 1.437 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 3.542 -1.000 0.503 0.00 0.00 +0.110 C ATOM 38 C LIG 1 5.081 -1.003 0.680 0.00 0.00 +0.125 C ATOM 39 N LIG 1 5.602 0.363 0.491 0.00 0.00 -0.318 N ATOM 40 C LIG 1 6.936 0.472 0.129 0.00 0.00 +0.073 A ATOM 41 C LIG 1 7.694 -0.693 -0.162 0.00 0.00 +0.147 A ATOM 42 O LIG 1 7.166 -1.963 -0.163 0.00 0.00 -0.488 OA ATOM 43 C LIG 1 9.043 -0.588 -0.448 0.00 0.00 +0.025 A ATOM 44 C LIG 1 10.048 -1.653 -0.714 0.00 0.00 +0.148 C ATOM 45 N LIG 1 11.248 -0.889 -1.034 0.00 0.00 -0.281 N ATOM 46 C LIG 1 11.062 0.470 -0.830 0.00 0.00 +0.248 C ATOM 47 O LIG 1 11.885 1.363 -0.882 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 9.645 0.661 -0.506 0.00 0.00 +0.045 A ATOM 49 C LIG 1 8.950 1.830 -0.284 0.00 0.00 +0.015 A ATOM 50 C LIG 1 7.589 1.724 0.029 0.00 0.00 +0.027 A ATOM 51 C LIG 1 4.761 1.471 0.965 0.00 0.00 +0.121 C ATOM 52 C LIG 1 5.741 -1.941 -0.333 0.00 0.00 +0.252 C ATOM 53 C LIG 1 3.686 0.965 1.960 0.00 0.00 +0.103 C BRANCH 45 54 ATOM 54 C LIG 1 12.550 -1.534 -1.151 0.00 0.00 +0.163 C ATOM 55 C LIG 1 13.257 -1.610 0.213 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.662 -1.694 1.287 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 14.630 -1.698 0.174 0.00 0.00 -0.255 N ATOM 58 H LIG 1 15.091 -1.782 1.070 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 15.439 -1.776 -0.932 0.00 0.00 +0.219 C ATOM 60 O LIG 1 16.644 -1.986 -0.820 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.762 -1.677 -2.279 0.00 0.00 +0.098 C ATOM 62 C LIG 1 13.466 -0.887 -2.189 0.00 0.00 +0.041 C ENDBRANCH 45 54 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 7