REMARK Name = BDB027335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.917 0.055 0.586 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.199 -0.884 -0.168 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.885 -2.052 -0.516 0.00 0.00 +0.134 A ATOM 4 N LIG 1 2.161 -2.344 -0.170 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.836 -1.442 0.580 0.00 0.00 +0.074 A ATOM 6 C LIG 1 2.244 -0.237 0.958 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.221 -1.821 0.927 0.00 0.00 +0.039 A ATOM 8 C LIG 1 4.848 -1.410 2.119 0.00 0.00 +0.141 A ATOM 9 F LIG 1 4.175 -0.652 2.998 0.00 0.00 -0.204 F ATOM 10 C LIG 1 6.164 -1.776 2.440 0.00 0.00 +0.056 A ATOM 11 C LIG 1 6.881 -2.579 1.547 0.00 0.00 +0.050 A ATOM 12 C LIG 1 6.277 -3.003 0.371 0.00 0.00 +0.125 A ATOM 13 F LIG 1 6.967 -3.774 -0.478 0.00 0.00 -0.205 F ATOM 14 C LIG 1 4.971 -2.638 0.060 0.00 0.00 +0.051 A BRANCH 10 15 ATOM 15 C LIG 1 6.771 -1.292 3.722 0.00 0.00 +0.374 C ATOM 16 F LIG 1 6.898 0.063 3.757 0.00 0.00 -0.204 F ATOM 17 F LIG 1 6.038 -1.634 4.817 0.00 0.00 -0.204 F ENDBRANCH 10 15 ENDBRANCH 5 7 BRANCH 2 18 ATOM 18 N LIG 1 -1.131 -0.618 -0.566 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.088 -1.620 -0.038 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -3.513 -1.397 -0.612 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -3.468 -1.534 -2.166 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -2.059 -1.387 -2.750 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -1.231 -0.337 -2.019 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -4.420 -2.450 -0.092 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -5.380 -2.153 -0.304 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -4.283 -3.330 -0.586 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -4.102 0.003 -0.229 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -3.987 0.394 1.251 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -4.634 1.587 1.421 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -4.636 -0.484 2.054 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -5.497 0.039 -0.651 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -5.918 0.754 -0.135 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 2 18 BRANCH 1 33 ATOM 33 C LIG 1 0.311 1.369 1.016 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 -1.820 4.603 -1.886 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -0.795 3.750 -1.444 0.00 0.00 +0.147 A ATOM 36 N LIG 1 0.464 3.472 -1.937 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 0.970 2.599 -1.090 0.00 0.00 +0.202 A ATOM 38 N LIG 1 0.087 2.282 -0.091 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -1.041 3.032 -0.285 0.00 0.00 +0.166 A ATOM 40 N LIG 1 -2.148 3.070 0.474 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -3.047 3.939 -0.031 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -2.949 4.694 -1.147 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 -1.723 5.378 -3.035 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -0.766 5.536 -3.331 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -2.343 6.176 -3.006 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 10