REMARK Name = BDB027472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.116 0.613 -1.220 0.00 0.00 +0.124 C ATOM 2 N LIG 1 1.170 0.057 -2.182 0.00 0.00 -0.338 N ATOM 3 H LIG 1 1.578 -0.570 -2.868 0.00 0.00 +0.146 HD ATOM 4 C LIG 1 -0.136 -0.225 -1.838 0.00 0.00 +0.091 C ATOM 5 C LIG 1 -0.744 0.205 -0.713 0.00 0.00 +0.048 C ATOM 6 C LIG 1 0.040 1.122 0.137 0.00 0.00 -0.007 C ATOM 7 C LIG 1 1.367 1.270 -0.087 0.00 0.00 +0.007 C ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 4.894 -2.441 0.157 0.00 0.00 +0.155 A ATOM 9 C LIG 1 3.518 -2.585 0.348 0.00 0.00 +0.165 A ATOM 10 F LIG 1 3.031 -3.672 0.967 0.00 0.00 -0.202 F ATOM 11 C LIG 1 2.619 -1.616 -0.090 0.00 0.00 +0.048 A ATOM 12 C LIG 1 3.078 -0.460 -0.740 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.461 -0.315 -0.933 0.00 0.00 +0.009 A ATOM 14 C LIG 1 5.361 -1.295 -0.490 0.00 0.00 +0.049 A BRANCH 8 16 ATOM 15 C LIG 1 7.077 -3.349 0.447 0.00 0.00 +0.277 C ATOM 16 O LIG 1 5.672 -3.461 0.633 0.00 0.00 -0.492 OA ENDBRANCH 8 16 ENDBRANCH 1 12 BRANCH 5 17 ATOM 17 N LIG 1 -2.029 -0.179 -0.317 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -2.209 -1.021 0.894 0.00 0.00 +0.130 C ATOM 19 C LIG 1 -2.923 -2.385 0.616 0.00 0.00 +0.063 C ATOM 20 C LIG 1 -2.737 -2.787 -0.862 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -3.261 -1.722 -1.831 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -3.132 -0.300 -1.286 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 C LIG 1 -2.395 -3.487 1.582 0.00 0.00 +0.184 C ATOM 24 F LIG 1 -3.198 -4.590 1.451 0.00 0.00 -0.244 F ATOM 25 C LIG 1 -0.963 -3.954 1.365 0.00 0.00 +0.045 C ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 N LIG 1 -4.397 -2.244 0.837 0.00 0.00 -0.321 NA ATOM 27 H LIG 1 -4.816 -3.171 0.706 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 -4.579 -2.018 1.815 0.00 0.00 +0.119 HD ENDBRANCH 19 26 ENDBRANCH 5 17 BRANCH 6 29 ATOM 29 C LIG 1 -0.643 1.942 1.202 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 -1.288 3.125 0.658 0.00 0.00 -0.310 N ATOM 31 C LIG 1 -0.722 4.364 0.534 0.00 0.00 +0.166 A ATOM 32 C LIG 1 -1.734 5.163 0.026 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -1.415 6.511 -0.206 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -0.158 6.934 0.058 0.00 0.00 -0.219 NA ATOM 35 C LIG 1 0.724 6.042 0.561 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -2.893 4.435 -0.160 0.00 0.00 -0.231 NA ATOM 37 N LIG 1 0.534 4.736 0.836 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -2.587 3.216 0.234 0.00 0.00 +0.202 A BRANCH 33 39 ATOM 39 N LIG 1 -2.325 7.432 -0.714 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -3.100 6.993 -1.199 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -1.863 8.206 -1.171 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 29 30 ENDBRANCH 6 29 TORSDOF 8