REMARK Name = BDB053009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.544 1.498 0.411 0.00 0.00 +0.141 A ATOM 2 N LIG 1 -2.224 1.285 0.082 0.00 0.00 -0.335 N ATOM 3 H LIG 1 -1.789 0.401 -0.130 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.566 2.486 0.075 0.00 0.00 +0.108 A ATOM 5 C LIG 1 -2.546 3.403 0.412 0.00 0.00 +0.180 A ATOM 6 N LIG 1 -2.312 4.728 0.516 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 -1.028 5.075 0.267 0.00 0.00 +0.130 A ATOM 8 C LIG 1 0.012 4.205 -0.077 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 1.727 4.975 -0.351 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 -0.238 2.826 -0.195 0.00 0.00 +0.073 A ATOM 11 N LIG 1 -3.751 2.791 0.613 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -6.605 -1.572 0.715 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -6.886 -0.202 0.841 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -5.888 0.782 0.748 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -4.555 0.439 0.507 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -4.254 -0.917 0.360 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.262 -1.894 0.457 0.00 0.00 +0.024 A BRANCH 12 19 ATOM 18 C LIG 1 -8.923 -2.176 1.297 0.00 0.00 +0.129 C ATOM 19 N LIG 1 -7.602 -2.553 0.795 0.00 0.00 -0.336 N ATOM 20 C LIG 1 -7.205 -3.938 1.050 0.00 0.00 +0.129 C ENDBRANCH 12 19 ENDBRANCH 1 15 BRANCH 10 21 ATOM 21 N LIG 1 0.646 1.816 -0.541 0.00 0.00 -0.325 N ATOM 22 C LIG 1 1.669 1.472 0.467 0.00 0.00 +0.120 C ATOM 23 C LIG 1 3.038 1.141 -0.178 0.00 0.00 +0.104 C ATOM 24 N LIG 1 3.022 0.219 -1.343 0.00 0.00 -0.291 NA ATOM 25 C LIG 1 1.848 0.487 -2.218 0.00 0.00 +0.104 C ATOM 26 C LIG 1 1.103 1.814 -1.941 0.00 0.00 +0.120 C BRANCH 24 27 ATOM 27 C LIG 1 2.998 -1.206 -0.912 0.00 0.00 +0.180 C BRANCH 27 28 ATOM 28 C LIG 1 4.350 -1.659 -0.342 0.00 0.00 +0.231 C ATOM 29 N LIG 1 5.415 -0.977 -0.904 0.00 0.00 -0.284 N ATOM 30 H LIG 1 5.132 -0.215 -1.517 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 4.408 -2.560 0.489 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 6.787 -1.143 -0.652 0.00 0.00 +0.033 A ATOM 33 C LIG 1 7.311 -2.150 0.158 0.00 0.00 +0.023 A ATOM 34 C LIG 1 8.692 -2.251 0.359 0.00 0.00 +0.002 A ATOM 35 C LIG 1 9.557 -1.346 -0.250 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.044 -0.338 -1.061 0.00 0.00 +0.002 A ATOM 37 C LIG 1 7.665 -0.239 -1.264 0.00 0.00 +0.023 A ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 10 21 TORSDOF 6