REMARK Name = BDB057121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.575 -0.635 -1.442 0.00 0.00 +0.023 C ATOM 2 C LIG 1 -1.429 0.594 -1.762 0.00 0.00 +0.148 C ATOM 3 C LIG 1 -2.840 0.024 -1.941 0.00 0.00 +0.166 C ATOM 4 C LIG 1 -2.942 -1.026 -0.829 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -1.506 -1.556 -0.631 0.00 0.00 +0.034 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 -3.577 -0.468 0.358 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -4.941 -0.468 0.550 0.00 0.00 +0.146 A ATOM 8 C LIG 1 -5.207 0.152 1.763 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -6.553 0.240 2.144 0.00 0.00 +0.129 A ATOM 10 N LIG 1 -7.496 -0.263 1.324 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 -7.099 -0.836 0.171 0.00 0.00 +0.225 A ATOM 12 C LIG 1 -3.954 0.551 2.303 0.00 0.00 +0.032 A ATOM 13 N LIG 1 -5.848 -0.976 -0.303 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 -2.972 0.177 1.409 0.00 0.00 +0.089 A BRANCH 9 15 ATOM 15 N LIG 1 -6.983 0.839 3.319 0.00 0.00 -0.343 N ATOM 16 H LIG 1 -7.973 1.047 3.274 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 -6.383 1.571 3.670 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 2 18 ATOM 18 O LIG 1 -0.990 1.232 -2.954 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -1.372 0.702 -3.685 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 -2.926 -0.595 -3.236 0.00 0.00 -0.387 OA ATOM 21 H LIG 1 -3.849 -0.896 -3.339 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 1 22 ATOM 22 C LIG 1 0.722 -0.320 -0.684 0.00 0.00 +0.011 C BRANCH 22 23 ATOM 23 C LIG 1 1.703 0.536 -1.492 0.00 0.00 +0.035 C BRANCH 23 31 ATOM 24 C LIG 1 7.335 -0.942 0.341 0.00 0.00 +0.131 A ATOM 25 C LIG 1 7.603 0.142 1.175 0.00 0.00 +0.058 A ATOM 26 BR LIG 1 9.246 0.321 2.102 0.00 0.00 -0.047 Br ATOM 27 C LIG 1 6.636 1.131 1.322 0.00 0.00 +0.028 A ATOM 28 C LIG 1 5.421 1.012 0.639 0.00 0.00 +0.002 A ATOM 29 C LIG 1 5.231 -0.120 -0.179 0.00 0.00 +0.073 A ATOM 30 C LIG 1 4.025 -0.242 -0.858 0.00 0.00 +0.032 A ATOM 31 C LIG 1 3.007 0.720 -0.753 0.00 0.00 -0.045 A ATOM 32 C LIG 1 3.210 1.833 0.065 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.411 1.981 0.757 0.00 0.00 +0.010 A ATOM 34 N LIG 1 6.168 -1.075 -0.321 0.00 0.00 -0.231 NA BRANCH 24 35 ATOM 35 N LIG 1 8.234 -1.994 0.167 0.00 0.00 -0.342 N ATOM 36 H LIG 1 9.161 -1.661 -0.070 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 7.844 -2.616 -0.536 0.00 0.00 +0.144 HD ENDBRANCH 24 35 ENDBRANCH 23 31 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 8