REMARK Name = BDB041529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.753 -0.242 0.006 0.00 0.00 +0.132 A ATOM 2 N LIG 1 -2.527 -1.082 -0.710 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 -3.855 -1.016 -0.507 0.00 0.00 +0.217 A ATOM 4 C LIG 1 -4.465 -0.163 0.401 0.00 0.00 +0.071 A ATOM 5 C LIG 1 -3.699 0.731 1.161 0.00 0.00 -0.028 A ATOM 6 C LIG 1 -2.307 0.651 0.927 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.247 -0.153 -0.644 0.00 0.00 -0.032 A ATOM 8 C LIG 1 3.984 -1.208 -1.552 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.672 -1.662 -1.803 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.636 -1.039 -1.112 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.160 -1.284 -1.169 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.365 -0.321 -0.215 0.00 0.00 -0.248 N ATOM 13 C LIG 1 0.634 0.448 0.364 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.577 1.346 1.184 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.903 -0.014 -0.211 0.00 0.00 +0.043 A ATOM 16 C LIG 1 3.181 0.447 0.041 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 2.396 -2.781 -2.771 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.501 -2.421 -3.731 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.503 -3.216 -3.434 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.869 -3.874 -2.158 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 5.663 0.331 -0.408 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 8.853 -0.822 -0.694 0.00 0.00 +0.009 C ATOM 23 C LIG 1 8.484 -0.940 0.786 0.00 0.00 +0.000 C ATOM 24 C LIG 1 6.977 -1.181 1.031 0.00 0.00 +0.088 C ATOM 25 N LIG 1 6.108 -0.005 0.942 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 6.617 1.131 1.709 0.00 0.00 +0.085 C ATOM 27 C LIG 1 8.065 1.488 1.384 0.00 0.00 +0.016 C ATOM 28 C LIG 1 8.977 0.280 1.577 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -4.311 1.771 2.248 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -3.768 1.608 3.698 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -3.632 3.047 3.834 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -3.669 3.183 2.385 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -5.855 1.855 2.275 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -6.453 2.560 1.102 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -7.615 3.289 1.137 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -8.459 3.546 2.273 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -7.818 3.748 -0.127 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -6.843 3.337 -0.902 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -5.979 2.603 -0.127 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 3 40 ATOM 40 O LIG 1 -4.696 -1.867 -1.199 0.00 0.00 -0.476 OA BRANCH 40 41 ATOM 41 C LIG 1 -4.075 -2.458 -2.342 0.00 0.00 +0.232 C BRANCH 41 42 ATOM 42 C LIG 1 -5.154 -3.236 -3.095 0.00 0.00 +0.056 C BRANCH 42 43 ATOM 43 C LIG 1 -4.669 -3.807 -4.423 0.00 0.00 +0.122 C BRANCH 43 44 ATOM 44 C LIG 1 -3.653 -4.856 -4.250 0.00 0.00 +0.063 C ATOM 45 N LIG 1 -2.845 -5.679 -4.130 0.00 0.00 -0.197 NA ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 3 40 TORSDOF 12