REMARK Name = BDB029103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.156 -1.364 -1.074 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.049 -0.121 -0.508 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.322 0.322 -0.217 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.474 1.647 0.342 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -2.251 2.297 0.550 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -1.040 1.710 0.211 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -2.289 3.636 1.097 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.565 2.151 0.593 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.236 -0.704 -0.580 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -0.879 0.529 -0.308 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.478 -1.739 -1.103 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.679 -0.766 -0.452 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.493 -1.047 -1.550 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.965 -1.264 -2.764 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -7.873 -1.096 -1.399 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -8.663 -1.361 -2.455 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -8.473 -0.873 -0.158 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.679 -0.594 0.960 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.281 -0.541 0.798 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.215 -0.348 2.331 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.476 -0.220 3.298 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.567 -0.263 2.484 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.943 -0.106 3.408 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -10.194 -0.399 1.702 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -9.842 -0.939 -0.080 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -10.171 -1.148 -0.978 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.032 -2.172 -1.532 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.975 -1.256 -2.741 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.180 -0.517 -3.402 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.365 -1.545 -2.743 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -1.019 -1.202 -3.735 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.004 -0.925 -0.679 0.00 0.00 +0.124 A ATOM 33 N LIG 1 4.172 -2.157 -0.163 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 3.290 -3.121 -0.515 0.00 0.00 +0.134 A ATOM 35 C LIG 1 2.204 -2.923 -1.355 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 1.312 -4.308 -1.861 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 2.000 -1.636 -1.852 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.936 -0.645 -1.534 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 3.908 0.460 1.934 0.00 0.00 +0.029 C ATOM 40 C LIG 1 4.315 1.090 0.592 0.00 0.00 +0.086 C ATOM 41 N LIG 1 4.910 0.105 -0.365 0.00 0.00 -0.307 N ATOM 42 C LIG 1 6.277 -0.358 0.021 0.00 0.00 +0.086 C ATOM 43 C LIG 1 6.948 -1.130 -1.127 0.00 0.00 +0.029 C ATOM 44 C LIG 1 7.194 0.865 0.343 0.00 0.00 +0.106 C ATOM 45 N LIG 1 6.618 1.810 1.324 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 7.518 2.946 1.532 0.00 0.00 +0.105 C ATOM 47 C LIG 1 5.307 2.265 0.819 0.00 0.00 +0.106 C ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7