REMARK Name = BDB025218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.189 -1.161 1.575 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.489 -0.403 0.621 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.251 0.663 -0.065 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.274 0.075 -1.052 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.394 1.686 -0.827 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.117 1.984 -0.072 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.366 0.691 0.062 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.971 0.613 -0.124 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.087 1.606 -0.450 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.101 1.050 -0.539 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.019 -0.298 -0.221 0.00 0.00 -0.309 N ATOM 12 C LIG 1 0.312 -0.600 0.013 0.00 0.00 +0.071 A ATOM 13 C LIG 1 0.990 -1.782 0.322 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.376 -1.695 0.513 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.071 -0.482 0.411 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.404 -1.084 1.743 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.111 -1.258 -0.084 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.741 -1.646 -1.432 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -4.212 -2.060 -1.319 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.579 -2.766 -0.006 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -4.141 -1.987 1.244 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -3.162 -0.845 0.957 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.019 -4.181 0.040 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -2.976 -4.530 -0.491 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.771 -5.029 0.774 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.572 -4.633 1.168 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.105 -2.675 3.370 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.401 -1.948 2.363 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.273 1.629 -0.897 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -3.058 1.046 -1.146 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.526 2.996 -1.151 0.00 0.00 +0.034 A ATOM 32 C LIG 1 -1.627 4.028 -0.854 0.00 0.00 +0.025 A ATOM 33 C LIG 1 -1.939 5.365 -1.125 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -3.164 5.689 -1.698 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -3.551 7.331 -2.031 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -4.079 4.686 -2.000 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -3.760 3.351 -1.726 0.00 0.00 +0.025 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6