REMARK Name = BDB044982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.543 -0.503 0.650 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.590 0.549 0.695 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.691 0.482 -0.401 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.082 -0.975 -0.664 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.906 -1.911 -0.974 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.505 -1.814 -2.459 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.649 -1.642 -0.130 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.274 -2.459 -0.168 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.243 0.660 2.081 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.315 1.918 2.710 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.930 2.062 3.956 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.486 0.952 4.586 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.242 1.129 6.120 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.433 -0.298 3.979 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.817 -0.443 2.732 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.481 1.294 -1.679 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.249 1.836 -2.071 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.139 2.599 -3.237 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.385 3.269 -3.677 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.250 2.833 -4.040 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.483 2.304 -3.672 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.596 1.547 -2.503 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.734 -0.223 1.395 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 C LIG 1 1.270 -1.283 2.467 0.00 0.00 -0.018 C ATOM 25 C LIG 1 2.420 -2.183 1.985 0.00 0.00 +0.012 C ATOM 26 C LIG 1 0.161 -2.184 3.044 0.00 0.00 +0.012 C ATOM 27 C LIG 1 1.844 -0.492 3.682 0.00 0.00 +0.012 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 1.813 0.530 0.584 0.00 0.00 +0.208 C BRANCH 28 29 ATOM 29 S LIG 1 2.409 -0.168 -0.947 0.00 0.00 +0.034 S ATOM 30 O LIG 1 3.301 -1.282 -0.721 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 1.323 -0.229 -1.899 0.00 0.00 -0.158 OA BRANCH 29 34 ATOM 32 C LIG 1 4.587 2.782 -0.126 0.00 0.00 +0.026 C ATOM 33 C LIG 1 4.669 1.382 -0.728 0.00 0.00 +0.076 C ATOM 34 N LIG 1 3.408 1.118 -1.492 0.00 0.00 -0.178 NA ATOM 35 C LIG 1 3.763 1.013 -2.942 0.00 0.00 +0.109 C ATOM 36 C LIG 1 5.125 1.675 -3.058 0.00 0.00 +0.019 C ATOM 37 C LIG 1 5.792 1.264 -1.761 0.00 0.00 +0.021 C ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -2.307 -3.380 -0.662 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -3.595 -3.820 -1.298 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -3.771 -4.120 -2.466 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -4.624 -3.837 -0.428 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -5.379 -4.154 -0.968 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 10