REMARK Name = BDB005323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.604 0.951 -0.178 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.857 -0.096 0.371 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.442 0.247 0.161 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.793 -0.290 0.413 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.618 0.813 -0.190 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.805 1.914 -0.609 0.00 0.00 +0.272 C ATOM 7 O LIG 1 2.168 3.018 -0.986 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.448 1.468 -0.425 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.809 1.933 -0.605 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.891 1.075 0.387 0.00 0.00 +0.041 A ATOM 11 C LIG 1 5.037 0.361 -0.003 0.00 0.00 -0.028 A ATOM 12 C LIG 1 5.052 -0.632 -1.130 0.00 0.00 +0.046 C ATOM 13 C LIG 1 6.250 0.602 0.671 0.00 0.00 +0.018 A ATOM 14 C LIG 1 6.344 1.576 1.673 0.00 0.00 +0.037 A ATOM 15 C LIG 1 5.210 2.306 2.030 0.00 0.00 +0.015 A ATOM 16 C LIG 1 3.994 2.058 1.388 0.00 0.00 +0.024 A BRANCH 14 17 ATOM 17 C LIG 1 7.658 1.788 2.333 0.00 0.00 +0.242 C ATOM 18 O LIG 1 8.512 0.912 2.362 0.00 0.00 -0.270 OA ATOM 19 N LIG 1 7.894 3.020 2.880 0.00 0.00 -0.325 N ATOM 20 H LIG 1 7.357 3.831 2.604 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 8.843 3.183 3.192 0.00 0.00 +0.145 HD ENDBRANCH 14 17 ENDBRANCH 5 10 BRANCH 4 22 ATOM 22 C LIG 1 2.017 -1.650 -0.215 0.00 0.00 -0.021 A ATOM 23 C LIG 1 2.467 -2.718 0.579 0.00 0.00 +0.007 A ATOM 24 C LIG 1 2.658 -3.987 0.025 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.400 -4.200 -1.327 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 2.633 -5.763 -2.006 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 1.955 -3.155 -2.132 0.00 0.00 +0.020 A ATOM 28 C LIG 1 1.764 -1.886 -1.580 0.00 0.00 +0.007 A ENDBRANCH 4 22 BRANCH 1 30 ATOM 29 C LIG 1 -3.828 0.330 -1.155 0.00 0.00 +0.230 A ATOM 30 C LIG 1 -3.053 1.022 -0.250 0.00 0.00 +0.097 A ATOM 31 C LIG 1 -3.766 1.865 0.566 0.00 0.00 +0.131 A ATOM 32 N LIG 1 -5.112 1.966 0.555 0.00 0.00 -0.222 NA ATOM 33 C LIG 1 -5.792 1.224 -0.336 0.00 0.00 +0.220 A ATOM 34 N LIG 1 -5.175 0.401 -1.200 0.00 0.00 -0.179 NA BRANCH 33 35 ATOM 35 N LIG 1 -7.187 1.286 -0.343 0.00 0.00 -0.306 N ATOM 36 C LIG 1 -7.736 2.482 0.278 0.00 0.00 +0.132 C ATOM 37 C LIG 1 -7.800 0.861 -1.591 0.00 0.00 +0.132 C ENDBRANCH 33 35 BRANCH 29 39 ATOM 38 C LIG 1 -4.045 -1.072 -3.027 0.00 0.00 +0.279 C ATOM 39 O LIG 1 -3.177 -0.493 -2.058 0.00 0.00 -0.479 OA ENDBRANCH 29 39 ENDBRANCH 1 30 BRANCH 2 40 ATOM 40 C LIG 1 -1.294 -1.278 1.108 0.00 0.00 +0.083 C ATOM 41 C LIG 1 -2.217 -0.963 2.285 0.00 0.00 +0.030 C ATOM 42 C LIG 1 -1.868 -2.374 0.214 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 7