REMARK Name = BDB025171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.223 -0.248 1.621 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.415 0.114 0.527 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.067 0.900 -0.542 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.027 0.025 -1.367 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.104 1.600 -1.515 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.872 2.097 -0.788 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.202 0.901 -0.175 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.803 0.725 -0.207 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.153 1.520 -0.784 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.308 0.916 -0.607 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.133 -0.210 0.186 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.222 -0.390 0.382 0.00 0.00 +0.071 A ATOM 13 C LIG 1 0.988 -1.386 0.995 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.377 -1.201 1.030 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.994 -0.070 0.478 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.438 -0.067 1.654 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.201 -1.077 0.670 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.300 -2.354 -0.177 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -3.595 -3.119 0.134 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.946 -3.109 1.633 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.750 -2.759 2.517 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.185 -1.374 2.184 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.746 -2.531 -0.671 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.748 -1.405 -1.155 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.796 -3.372 -0.788 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.669 -4.245 -0.374 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.321 -1.024 3.849 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.537 -0.754 2.685 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.528 1.250 -1.100 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -3.255 0.538 -1.165 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.893 2.437 -1.776 0.00 0.00 +0.035 A ATOM 32 C LIG 1 -2.076 3.571 -1.866 0.00 0.00 +0.043 A ATOM 33 C LIG 1 -2.519 4.720 -2.524 0.00 0.00 +0.043 A ATOM 34 CL LIG 1 -1.494 6.103 -2.618 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -3.785 4.767 -3.100 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.615 3.653 -3.018 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -4.172 2.503 -2.360 0.00 0.00 +0.023 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6