REMARK Name = BDB039531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.524 -0.861 -1.997 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.776 -2.030 -1.520 0.00 0.00 +0.086 C ATOM 3 C LIG 1 0.371 -2.180 -2.108 0.00 0.00 +0.030 C ATOM 4 C LIG 1 -0.442 -0.876 -2.104 0.00 0.00 +0.036 C ATOM 5 C LIG 1 -1.306 -0.650 -0.898 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.993 -0.738 0.461 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -1.973 -0.414 1.406 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -3.215 0.002 0.942 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -4.401 0.406 1.703 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -4.495 0.334 2.913 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -5.349 0.850 0.785 0.00 0.00 -0.281 N ATOM 12 C LIG 1 -4.931 0.551 -0.588 0.00 0.00 +0.148 C ATOM 13 C LIG 1 -3.529 0.101 -0.408 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -2.570 -0.241 -1.319 0.00 0.00 +0.130 A ATOM 15 O LIG 1 -2.720 -0.204 -2.676 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 -1.590 -0.976 -3.144 0.00 0.00 +0.240 C ATOM 17 C LIG 1 0.441 0.362 -2.366 0.00 0.00 +0.030 C ATOM 18 C LIG 1 1.798 -0.026 -2.951 0.00 0.00 +0.086 C ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -6.750 1.101 1.142 0.00 0.00 +0.163 C ATOM 20 C LIG 1 -7.566 1.606 -0.059 0.00 0.00 +0.240 C ATOM 21 O LIG 1 -7.957 0.862 -0.958 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 -7.715 2.968 -0.175 0.00 0.00 -0.255 N ATOM 23 H LIG 1 -8.169 3.293 -1.018 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 -7.155 3.942 0.611 0.00 0.00 +0.219 C ATOM 25 O LIG 1 -7.195 5.122 0.275 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 -6.445 3.483 1.861 0.00 0.00 +0.098 C ATOM 27 C LIG 1 -6.928 2.105 2.288 0.00 0.00 +0.041 C ENDBRANCH 11 19 BRANCH 1 28 ATOM 28 C LIG 1 3.873 -1.191 -2.477 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 4.783 -1.721 -1.388 0.00 0.00 -0.033 A ATOM 30 C LIG 1 4.959 -1.002 -0.192 0.00 0.00 +0.013 A ATOM 31 C LIG 1 5.803 -1.475 0.824 0.00 0.00 -0.015 A ATOM 32 C LIG 1 6.483 -2.683 0.625 0.00 0.00 +0.008 A ATOM 33 C LIG 1 6.327 -3.400 -0.564 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.484 -2.921 -1.566 0.00 0.00 +0.005 A BRANCH 31 35 ATOM 35 C LIG 1 5.967 -0.741 2.068 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.868 0.628 2.206 0.00 0.00 +0.122 A ATOM 37 N LIG 1 6.099 0.909 3.528 0.00 0.00 -0.211 N ATOM 38 N LIG 1 6.346 -0.201 4.267 0.00 0.00 -0.174 NA ATOM 39 C LIG 1 6.266 -1.193 3.375 0.00 0.00 +0.143 A BRANCH 37 40 ATOM 40 C LIG 1 6.100 2.234 4.137 0.00 0.00 +0.464 C ATOM 41 F LIG 1 7.119 2.996 3.651 0.00 0.00 -0.183 F ATOM 42 F LIG 1 4.949 2.906 3.855 0.00 0.00 -0.183 F ENDBRANCH 37 40 ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 5