REMARK Name = BDB029091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.410 1.032 -2.184 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.008 -0.195 -2.274 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.147 -0.174 -1.500 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.953 -1.377 -1.442 0.00 0.00 +0.263 A ATOM 5 N LIG 1 4.429 -2.426 -2.206 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.250 -2.294 -2.928 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.159 -3.675 -2.221 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.981 -1.460 -0.778 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.252 1.116 -0.912 0.00 0.00 +0.017 A ATOM 10 N LIG 1 2.513 -1.227 -2.992 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.159 1.841 -1.362 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.231 1.662 0.013 0.00 0.00 +0.023 A ATOM 13 C LIG 1 5.857 2.889 -0.231 0.00 0.00 +0.170 A ATOM 14 F LIG 1 5.577 3.594 -1.338 0.00 0.00 -0.202 F ATOM 15 C LIG 1 6.781 3.398 0.675 0.00 0.00 +0.201 A ATOM 16 F LIG 1 7.368 4.583 0.441 0.00 0.00 -0.199 F ATOM 17 C LIG 1 7.098 2.706 1.841 0.00 0.00 +0.167 A ATOM 18 C LIG 1 6.487 1.478 2.099 0.00 0.00 +0.081 A ATOM 19 C LIG 1 5.555 0.958 1.183 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 6.821 0.691 3.310 0.00 0.00 +0.245 C ATOM 21 O LIG 1 7.969 0.514 3.689 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 5.760 0.155 3.989 0.00 0.00 -0.325 N ATOM 23 H LIG 1 5.978 -0.286 4.873 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 4.808 0.454 3.831 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 7.971 3.269 2.731 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 8.353 4.068 2.322 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 1.146 1.397 -2.805 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.062 0.313 -0.869 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.990 0.359 -0.458 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.093 0.788 -2.159 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -1.161 0.810 -2.773 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 -3.131 -1.114 0.484 0.00 0.00 +0.123 A ATOM 33 N LIG 1 -2.720 -1.521 1.707 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 -1.433 -1.313 2.062 0.00 0.00 +0.134 A ATOM 35 C LIG 1 -0.497 -0.712 1.243 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 1.123 -0.500 1.804 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -0.902 -0.297 -0.027 0.00 0.00 +0.057 A ATOM 38 C LIG 1 -2.230 -0.514 -0.401 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 39 C LIG 1 -7.251 1.791 -0.527 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -7.074 0.624 0.340 0.00 0.00 -0.296 NA ATOM 41 C LIG 1 -6.656 -0.579 -0.435 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -6.704 -1.892 0.387 0.00 0.00 +0.154 C ATOM 43 C LIG 1 -5.360 -1.889 1.128 0.00 0.00 +0.139 C ATOM 44 N LIG 1 -4.437 -1.354 0.129 0.00 0.00 -0.311 N ATOM 45 O LIG 1 -7.862 -2.055 1.208 0.00 0.00 -0.372 OA ATOM 46 C LIG 1 -8.176 -0.885 1.965 0.00 0.00 +0.175 C ATOM 47 C LIG 1 -5.158 -0.545 -0.862 0.00 0.00 +0.128 C ATOM 48 C LIG 1 -8.332 0.336 1.054 0.00 0.00 +0.112 C ENDBRANCH 32 44 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7