REMARK Name = BDB031142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.471 -0.420 -2.174 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.155 -1.611 -2.228 0.00 0.00 -0.346 N ATOM 3 H LIG 1 -2.159 -1.692 -2.353 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -0.268 -2.615 -1.976 0.00 0.00 +0.117 A ATOM 5 C LIG 1 0.962 -2.005 -1.804 0.00 0.00 +0.143 A ATOM 6 N LIG 1 0.805 -0.630 -1.917 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.104 0.603 -0.819 0.00 0.00 +0.237 C ATOM 8 N LIG 1 -1.894 1.192 -1.107 0.00 0.00 -0.287 N ATOM 9 C LIG 1 -1.182 0.891 -2.348 0.00 0.00 +0.145 C ATOM 10 C LIG 1 -0.231 2.070 -2.541 0.00 0.00 +0.063 C ATOM 11 C LIG 1 0.074 2.517 -1.115 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -1.267 2.305 -0.408 0.00 0.00 +0.140 C ATOM 13 O LIG 1 -3.616 -0.207 -1.603 0.00 0.00 -0.274 OA BRANCH 11 14 ATOM 14 O LIG 1 0.489 3.873 -1.105 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 0.761 4.091 -0.196 0.00 0.00 +0.210 HD ENDBRANCH 11 14 BRANCH 7 16 ATOM 16 C LIG 1 -3.793 0.940 0.527 0.00 0.00 +0.164 C BRANCH 16 19 ATOM 17 C LIG 1 -7.096 2.374 -0.649 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -5.679 2.377 -0.146 0.00 0.00 +0.211 C ATOM 19 N LIG 1 -5.211 1.129 0.199 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -5.662 0.341 -0.253 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.021 3.405 -0.032 0.00 0.00 -0.276 OA ENDBRANCH 16 19 BRANCH 16 22 ATOM 22 C LIG 1 -3.587 -0.162 1.616 0.00 0.00 -0.011 C ATOM 23 C LIG 1 -4.342 0.247 2.900 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -4.100 -1.548 1.177 0.00 0.00 +0.013 C ATOM 25 C LIG 1 -2.094 -0.298 1.980 0.00 0.00 +0.013 C ENDBRANCH 16 22 ENDBRANCH 7 16 ENDBRANCH 1 9 BRANCH 5 26 ATOM 26 C LIG 1 2.215 -2.710 -1.479 0.00 0.00 +0.266 C ATOM 27 N LIG 1 3.436 -2.064 -1.703 0.00 0.00 -0.295 N ATOM 28 C LIG 1 3.566 -0.761 -2.340 0.00 0.00 +0.132 C ATOM 29 O LIG 1 2.172 -3.851 -1.013 0.00 0.00 -0.268 OA BRANCH 27 30 ATOM 30 C LIG 1 4.649 -2.663 -1.160 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 5.183 -1.902 0.034 0.00 0.00 -0.030 A ATOM 32 C LIG 1 6.356 -1.143 -0.070 0.00 0.00 +0.006 A ATOM 33 C LIG 1 6.842 -0.435 1.031 0.00 0.00 +0.013 A ATOM 34 C LIG 1 6.167 -0.476 2.260 0.00 0.00 +0.055 A ATOM 35 C LIG 1 4.987 -1.228 2.359 0.00 0.00 +0.013 A ATOM 36 C LIG 1 4.502 -1.937 1.258 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 6.681 0.307 3.444 0.00 0.00 +0.417 C ATOM 38 F LIG 1 6.213 1.587 3.462 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.040 0.407 3.467 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.328 -0.236 4.643 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 5 26 TORSDOF 9