REMARK Name = BDB049458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 7.030 1.671 -1.336 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 6.226 0.907 -0.807 0.00 0.00 +0.218 C ATOM 3 N LIG 1 4.879 1.093 -0.953 0.00 0.00 -0.282 N ATOM 4 H LIG 1 4.599 1.821 -1.598 0.00 0.00 +0.155 HD ATOM 5 C LIG 1 3.896 0.298 -0.351 0.00 0.00 +0.079 A ATOM 6 C LIG 1 4.279 -0.664 0.592 0.00 0.00 -0.020 A ATOM 7 C LIG 1 3.312 -1.516 1.147 0.00 0.00 +0.029 A ATOM 8 C LIG 1 1.970 -1.445 0.748 0.00 0.00 +0.036 A ATOM 9 N LIG 1 1.040 -2.346 1.333 0.00 0.00 -0.299 N ATOM 10 H LIG 1 1.391 -3.310 1.275 0.00 0.00 +0.154 HD ATOM 11 C LIG 1 -0.341 -2.313 1.123 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -0.977 -3.514 0.754 0.00 0.00 -0.199 N ATOM 13 C LIG 1 -2.340 -3.540 0.460 0.00 0.00 +0.178 A ATOM 14 N LIG 1 -3.106 -2.406 0.462 0.00 0.00 -0.211 NA ATOM 15 C LIG 1 -2.541 -1.276 0.824 0.00 0.00 +0.127 A ATOM 16 N LIG 1 -3.277 -0.110 0.733 0.00 0.00 -0.307 N ATOM 17 C LIG 1 -2.989 1.152 1.408 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -3.665 2.222 0.539 0.00 0.00 +0.137 C ATOM 19 C LIG 1 -4.916 1.489 0.065 0.00 0.00 +0.058 C ATOM 20 O LIG 1 -2.866 2.586 -0.596 0.00 0.00 -0.375 OA ATOM 21 C LIG 1 -1.691 3.327 -0.264 0.00 0.00 +0.160 C ATOM 22 C LIG 1 -0.494 2.711 -0.994 0.00 0.00 +0.031 C ATOM 23 C LIG 1 0.820 3.044 -0.285 0.00 0.00 +0.043 C ATOM 24 C LIG 1 2.075 2.704 -1.095 0.00 0.00 +0.229 C ATOM 25 O LIG 1 2.095 1.362 -1.597 0.00 0.00 -0.490 OA ATOM 26 C LIG 1 -4.439 0.040 -0.161 0.00 0.00 +0.103 C ATOM 27 C LIG 1 -2.629 -4.855 0.170 0.00 0.00 +0.105 A ATOM 28 CL LIG 1 -4.117 -5.536 -0.268 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 -1.413 -5.544 0.292 0.00 0.00 +0.157 A ATOM 30 N LIG 1 -0.398 -4.748 0.636 0.00 0.00 -0.170 NA ATOM 31 C LIG 1 -1.106 -1.219 1.265 0.00 0.00 +0.087 A ATOM 32 C LIG 1 1.610 -0.456 -0.179 0.00 0.00 +0.070 A ATOM 33 C LIG 1 5.708 -0.703 1.056 0.00 0.00 +0.046 C ATOM 34 C LIG 1 2.550 0.442 -0.688 0.00 0.00 +0.144 A ATOM 35 C LIG 1 6.662 -0.337 -0.069 0.00 0.00 +0.101 C ENDROOT BRANCH 26 36 ATOM 36 C LIG 1 -4.090 -0.215 -1.640 0.00 0.00 +0.178 C BRANCH 36 37 ATOM 37 O LIG 1 -5.280 -0.284 -2.431 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 -5.691 -1.145 -2.233 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 26 36 TORSDOF 2