REMARK Name = BDB007412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.308 0.583 -0.534 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.741 -0.596 0.280 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.727 -1.716 0.551 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -1.809 -1.947 1.927 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.624 -2.911 2.485 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.406 -3.667 1.611 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.361 -3.430 0.228 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -4.129 -4.144 -0.608 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.446 -4.881 2.253 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -1.001 -1.053 2.605 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -0.912 -0.985 3.610 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.528 -2.447 -0.313 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.369 -0.181 1.735 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.377 0.728 2.066 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.596 -0.937 -0.440 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.942 0.354 -1.226 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.125 1.354 -0.947 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.181 1.968 -0.187 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.583 -2.200 -1.293 0.00 0.00 -0.040 A ATOM 20 C LIG 1 1.088 -3.393 -0.744 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.068 -4.580 -1.477 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.686 -6.024 -0.776 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 0.547 -4.604 -2.766 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.039 -3.433 -3.324 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.053 -2.241 -2.593 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.330 0.911 -0.852 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.429 1.485 0.400 0.00 0.00 -0.314 N ATOM 28 H LIG 1 1.681 1.352 1.080 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 3.293 0.809 -1.611 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.683 2.019 0.895 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.623 0.907 1.361 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.922 1.466 1.952 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.569 2.316 1.006 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.663 1.828 0.169 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 6.891 0.357 2.383 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 6.313 -0.519 3.342 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 5.781 -1.173 2.858 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.358 1.442 0.206 0.00 0.00 +0.026 C BRANCH 38 39 ATOM 39 C LIG 1 -3.186 2.475 -0.630 0.00 0.00 -0.034 C ATOM 40 C LIG 1 -4.156 3.167 0.355 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -2.281 3.560 -1.240 0.00 0.00 +0.011 C BRANCH 39 43 ATOM 42 C LIG 1 -4.974 2.595 -2.528 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -3.984 1.741 -1.743 0.00 0.00 +0.003 C ENDBRANCH 39 43 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 11