REMARK Name = BDB012563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.131 0.855 0.085 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -0.822 0.168 -0.862 0.00 0.00 +0.159 C ATOM 3 C LIG 1 -1.969 1.093 -0.774 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.764 2.135 0.078 0.00 0.00 +0.072 A ATOM 5 C LIG 1 -2.910 2.950 0.092 0.00 0.00 +0.066 A ATOM 6 C LIG 1 -3.793 2.324 -0.794 0.00 0.00 +0.099 A ATOM 7 N LIG 1 -3.205 1.191 -1.316 0.00 0.00 -0.350 N ATOM 8 C LIG 1 -3.820 0.287 -2.257 0.00 0.00 +0.148 C ATOM 9 C LIG 1 -0.451 2.030 0.649 0.00 0.00 +0.254 C ATOM 10 O LIG 1 0.000 2.846 1.437 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 19 ATOM 11 C LIG 1 4.361 1.305 2.680 0.00 0.00 +0.047 C ATOM 12 C LIG 1 3.566 0.629 1.592 0.00 0.00 -0.004 A ATOM 13 C LIG 1 4.106 -0.433 0.803 0.00 0.00 +0.164 A ATOM 14 N LIG 1 3.297 -1.004 -0.159 0.00 0.00 -0.285 N ATOM 15 C LIG 1 4.069 -1.990 -0.737 0.00 0.00 +0.135 A ATOM 16 N LIG 1 5.258 -2.001 -0.169 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 3.606 -2.885 -1.820 0.00 0.00 +0.088 C ATOM 18 C LIG 1 1.992 -0.596 -0.415 0.00 0.00 +0.118 A ATOM 19 C LIG 1 1.438 0.408 0.299 0.00 0.00 +0.055 A ATOM 20 N LIG 1 5.281 -1.024 0.798 0.00 0.00 -0.129 NA ATOM 21 C LIG 1 2.290 1.013 1.336 0.00 0.00 +0.032 A ENDBRANCH 1 19 BRANCH 2 22 ATOM 22 C LIG 1 -1.188 -1.252 -0.463 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.480 -1.595 0.869 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.824 -2.906 1.209 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.886 -3.884 0.220 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -2.311 -5.498 0.637 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.610 -3.563 -1.106 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.266 -2.252 -1.447 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 5 29 ATOM 29 C LIG 1 -3.199 4.173 0.826 0.00 0.00 +0.244 C ATOM 30 O LIG 1 -4.262 4.778 0.733 0.00 0.00 -0.270 OA ATOM 31 N LIG 1 -2.208 4.630 1.642 0.00 0.00 -0.325 N ATOM 32 H LIG 1 -2.375 5.482 2.157 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -1.307 4.172 1.741 0.00 0.00 +0.145 HD ENDBRANCH 5 29 TORSDOF 3