REMARK Name = BDB005397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.471 -0.343 -0.741 0.00 0.00 +0.164 A ATOM 2 N LIG 1 0.681 0.260 0.245 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.557 0.374 -0.306 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.900 0.872 0.045 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.626 0.522 -1.216 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.768 -0.017 -2.215 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.006 -0.295 -3.379 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.484 -0.125 -1.565 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.757 -0.577 -1.847 0.00 0.00 -0.221 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.998 0.847 -1.415 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.892 0.015 -2.127 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.545 -1.353 -2.653 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.222 0.440 -2.329 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.689 1.636 -1.790 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.826 2.422 -1.043 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.390 3.894 -0.353 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.498 2.036 -0.854 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.499 0.208 1.272 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.914 0.994 2.360 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.463 0.400 3.500 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.604 -0.985 3.562 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.278 -1.714 4.967 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.203 -1.781 2.493 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.654 -1.188 1.353 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.320 -2.000 -0.581 0.00 0.00 +0.167 A ATOM 26 C LIG 1 2.887 -0.688 -0.599 0.00 0.00 +0.153 A ATOM 27 N LIG 1 3.710 0.384 -0.533 0.00 0.00 -0.208 NA ATOM 28 C LIG 1 5.028 0.158 -0.448 0.00 0.00 +0.218 A ATOM 29 N LIG 1 5.538 -1.084 -0.402 0.00 0.00 -0.219 NA ATOM 30 C LIG 1 4.682 -2.127 -0.472 0.00 0.00 +0.162 A BRANCH 28 31 ATOM 31 N LIG 1 5.891 1.252 -0.359 0.00 0.00 -0.306 N ATOM 32 C LIG 1 5.363 2.469 -0.959 0.00 0.00 +0.132 C ATOM 33 C LIG 1 7.283 0.941 -0.647 0.00 0.00 +0.132 C ENDBRANCH 28 31 BRANCH 25 35 ATOM 34 C LIG 1 2.900 -4.271 -1.072 0.00 0.00 +0.277 C ATOM 35 O LIG 1 2.416 -3.018 -0.602 0.00 0.00 -0.491 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.034 0.654 1.604 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.673 -0.463 2.429 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.837 1.952 1.663 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6