REMARK Name = BDB025671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.141 -1.615 0.013 0.00 0.00 +0.130 A ATOM 2 C LIG 1 1.651 -0.319 -0.233 0.00 0.00 +0.029 A ATOM 3 C LIG 1 0.736 0.740 -0.411 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.641 0.523 -0.354 0.00 0.00 +0.056 A ATOM 5 C LIG 1 -1.144 -0.774 -0.120 0.00 0.00 +0.055 A ATOM 6 C LIG 1 -0.242 -1.831 0.060 0.00 0.00 +0.071 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.545 -0.955 -0.076 0.00 0.00 -0.325 N ATOM 8 C LIG 1 -3.049 -1.323 1.260 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -4.585 -1.525 1.200 0.00 0.00 +0.071 C ATOM 10 C LIG 1 -5.108 -1.803 2.613 0.00 0.00 +0.026 C ATOM 11 N LIG 1 -5.010 -2.626 0.294 0.00 0.00 -0.297 NA ATOM 12 C LIG 1 -6.348 -2.369 -0.245 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -4.043 -2.895 -0.800 0.00 0.00 +0.071 C ATOM 14 C LIG 1 -3.253 -4.161 -0.440 0.00 0.00 +0.026 C ATOM 15 C LIG 1 -3.104 -1.724 -1.208 0.00 0.00 +0.123 C ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 C LIG 1 3.094 -0.041 -0.304 0.00 0.00 +0.022 A ATOM 17 C LIG 1 3.716 0.946 0.433 0.00 0.00 +0.124 A ATOM 18 N LIG 1 5.037 1.231 0.379 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.801 0.503 -0.451 0.00 0.00 +0.218 A ATOM 20 N LIG 1 5.295 -0.477 -1.215 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.968 -0.725 -1.123 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 7.148 0.796 -0.542 0.00 0.00 -0.295 N ATOM 23 C LIG 1 8.057 -0.214 -1.088 0.00 0.00 +0.136 C ATOM 24 C LIG 1 9.171 -0.523 -0.073 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.948 0.624 0.306 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 9.210 1.857 0.251 0.00 0.00 +0.179 C ATOM 27 C LIG 1 7.702 1.684 0.483 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 2 16 BRANCH 4 28 ATOM 28 N LIG 1 -1.614 1.531 -0.522 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.558 1.154 -0.450 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.421 2.867 -0.763 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.355 3.454 -0.894 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.700 3.616 -0.929 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.689 3.803 0.128 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.801 4.520 -0.133 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.027 5.111 -1.475 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.044 5.745 -1.724 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.032 4.896 -2.394 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.173 5.318 -3.306 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -2.892 4.176 -2.135 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.427 3.225 1.482 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -2.191 3.518 1.950 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.548 1.873 1.468 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.310 3.672 2.414 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 4 28 BRANCH 1 45 ATOM 44 C LIG 1 1.612 -3.889 0.603 0.00 0.00 +0.277 C ATOM 45 O LIG 1 2.074 -2.607 0.199 0.00 0.00 -0.494 OA ENDBRANCH 1 45 TORSDOF 7