REMARK Name = BDB018222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.737 -1.149 1.308 0.00 0.00 -0.264 N ATOM 2 N LIG 1 0.010 -1.106 2.432 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 1.193 -0.655 2.009 0.00 0.00 +0.143 A ATOM 4 C LIG 1 1.219 -0.409 0.618 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.048 -0.748 0.193 0.00 0.00 +0.117 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 2.296 0.084 -0.193 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.269 0.873 0.308 0.00 0.00 +0.097 A ATOM 8 N LIG 1 4.314 1.359 -0.465 0.00 0.00 -0.318 N ATOM 9 C LIG 1 5.307 2.212 0.169 0.00 0.00 +0.152 C ATOM 10 C LIG 1 4.435 1.071 -1.821 0.00 0.00 +0.251 A ATOM 11 O LIG 1 5.330 1.476 -2.556 0.00 0.00 -0.268 OA ATOM 12 C LIG 1 3.376 0.197 -2.385 0.00 0.00 +0.071 A ATOM 13 C LIG 1 2.383 -0.256 -1.608 0.00 0.00 +0.015 A ENDBRANCH 4 6 BRANCH 1 15 ATOM 14 C LIG 1 -2.260 -2.999 0.729 0.00 0.00 +0.038 C ATOM 15 C LIG 1 -2.128 -1.618 1.378 0.00 0.00 +0.134 C BRANCH 15 16 ATOM 16 C LIG 1 -3.081 -0.544 0.867 0.00 0.00 -0.022 A ATOM 17 C LIG 1 -3.726 -0.622 -0.379 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -4.580 0.401 -0.798 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.359 0.284 -2.329 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.806 1.515 0.006 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.171 1.610 1.242 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.316 0.591 1.667 0.00 0.00 +0.006 A ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 3