REMARK Name = BDB028917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.220 -4.590 1.116 0.00 0.00 +0.152 C ATOM 2 N LIG 1 2.703 -3.544 0.250 0.00 0.00 -0.318 N ATOM 3 C LIG 1 3.402 -2.315 0.174 0.00 0.00 +0.261 A ATOM 4 O LIG 1 4.432 -2.078 0.799 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.788 -1.336 -0.724 0.00 0.00 +0.072 A ATOM 6 C LIG 1 3.116 -0.001 -1.092 0.00 0.00 +0.013 A ATOM 7 C LIG 1 2.134 0.418 -1.977 0.00 0.00 +0.096 A ATOM 8 N LIG 1 1.218 -0.598 -2.138 0.00 0.00 -0.337 N ATOM 9 C LIG 1 1.624 -1.668 -1.392 0.00 0.00 +0.057 A ATOM 10 C LIG 1 0.957 -2.905 -1.290 0.00 0.00 +0.044 A ATOM 11 C LIG 1 1.528 -3.801 -0.465 0.00 0.00 +0.091 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.223 0.853 -0.696 0.00 0.00 -0.013 A ATOM 13 C LIG 1 3.988 2.175 -0.289 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.044 3.021 0.096 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.353 2.522 0.072 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.587 1.202 -0.337 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 8.200 0.582 -0.381 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 5.534 0.373 -0.721 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 4.673 4.410 0.500 0.00 0.00 +0.245 C ATOM 20 O LIG 1 3.519 4.816 0.420 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 5.662 5.228 0.960 0.00 0.00 -0.325 N ATOM 22 H LIG 1 5.434 6.179 1.207 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 6.628 4.917 0.983 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.417 3.312 0.441 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.222 2.760 0.363 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.009 -0.485 -2.941 0.00 0.00 +0.217 C BRANCH 26 27 ATOM 27 C LIG 1 -1.259 -0.465 -2.103 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.226 0.423 -1.042 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.335 0.868 -0.828 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -2.215 -1.172 -2.417 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.251 0.700 -0.103 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.944 1.512 0.992 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.365 2.162 1.232 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -2.947 1.789 1.901 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.211 1.318 1.797 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.519 0.524 0.748 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -3.557 0.218 -0.222 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.834 0.043 0.604 0.00 0.00 -0.311 N ATOM 39 C LIG 1 -5.920 -1.432 0.523 0.00 0.00 +0.134 C ATOM 40 C LIG 1 -7.379 -1.857 0.286 0.00 0.00 +0.178 C ATOM 41 O LIG 1 -8.254 -1.345 1.304 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -8.194 0.091 1.326 0.00 0.00 +0.178 C ATOM 43 C LIG 1 -6.769 0.590 1.614 0.00 0.00 +0.134 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7