REMARK Name = BDB030332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.835 -0.066 -2.880 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.654 1.035 -3.139 0.00 0.00 +0.164 A ATOM 3 F LIG 1 2.532 1.683 -4.308 0.00 0.00 -0.202 F ATOM 4 C LIG 1 3.606 1.473 -2.215 0.00 0.00 +0.180 A ATOM 5 F LIG 1 4.389 2.505 -2.570 0.00 0.00 -0.200 F ATOM 6 C LIG 1 3.784 0.832 -0.980 0.00 0.00 +0.082 A ATOM 7 C LIG 1 2.953 -0.282 -0.713 0.00 0.00 +0.061 A ATOM 8 C LIG 1 2.023 -0.743 -1.666 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 3.062 -1.000 0.586 0.00 0.00 +0.243 C ATOM 10 O LIG 1 4.130 -1.085 1.179 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 1.914 -1.528 1.108 0.00 0.00 -0.325 N ATOM 12 H LIG 1 0.987 -1.215 0.821 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 1.978 -1.887 2.052 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 4.701 1.283 -0.006 0.00 0.00 -0.309 N ATOM 15 H LIG 1 5.008 0.539 0.636 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 5.181 2.553 0.363 0.00 0.00 +0.067 A ATOM 17 C LIG 1 6.359 2.640 1.126 0.00 0.00 +0.145 A ATOM 18 F LIG 1 6.978 1.511 1.509 0.00 0.00 -0.204 F ATOM 19 C LIG 1 6.913 3.860 1.505 0.00 0.00 +0.054 A ATOM 20 C LIG 1 6.286 5.037 1.113 0.00 0.00 +0.016 A ATOM 21 I LIG 1 7.089 6.872 1.662 0.00 0.00 -0.044 I ATOM 22 C LIG 1 5.119 4.989 0.350 0.00 0.00 +0.016 A ATOM 23 C LIG 1 4.575 3.753 -0.024 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.833 -0.496 -3.931 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 -2.212 -1.577 -1.946 0.00 0.00 +0.175 A ATOM 26 C LIG 1 -1.203 -0.774 -2.466 0.00 0.00 +0.168 A ATOM 27 F LIG 1 -1.028 0.471 -1.996 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -0.343 -1.297 -3.429 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.585 -2.600 -3.879 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -1.640 -3.315 -3.324 0.00 0.00 +0.113 A ATOM 31 N LIG 1 -2.449 -2.836 -2.354 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 -2.942 -1.158 -0.798 0.00 0.00 -0.187 N ATOM 33 H LIG 1 -2.969 -0.141 -0.766 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 -2.198 -1.670 0.612 0.00 0.00 +0.111 S ATOM 35 O LIG 1 -2.241 -3.100 0.761 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 -0.950 -0.949 0.742 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 -3.227 -0.985 1.739 0.00 0.00 -0.169 NA ATOM 38 H LIG 1 -2.689 -0.827 2.593 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 -4.587 -1.557 2.050 0.00 0.00 +0.059 C ATOM 40 C LIG 1 -5.359 -2.002 0.806 0.00 0.00 +0.031 C ATOM 41 C LIG 1 -4.411 -2.738 3.021 0.00 0.00 +0.031 C BRANCH 39 42 ATOM 42 C LIG 1 -5.405 -0.454 2.796 0.00 0.00 +0.182 C BRANCH 42 44 ATOM 43 C LIG 1 -4.957 1.615 1.682 0.00 0.00 +0.194 C ATOM 44 O LIG 1 -5.903 0.592 1.955 0.00 0.00 -0.381 OA ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 11