REMARK Name = BDB037057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.092 3.180 -1.388 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -2.451 2.921 -2.586 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -3.001 2.706 -3.407 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.495 3.468 -0.359 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -4.599 3.086 -1.508 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -6.785 -2.329 -3.475 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -6.673 -1.228 -2.470 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -5.636 -0.966 -1.586 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -4.370 -1.771 -1.538 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -5.938 0.177 -0.731 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -5.145 0.635 0.415 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -4.887 1.866 0.652 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -5.305 3.009 -0.153 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -6.793 3.080 -0.281 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -7.588 2.043 -0.751 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -8.867 2.593 -0.774 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -10.128 1.884 -1.094 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -8.817 3.850 -0.383 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -7.526 4.153 -0.075 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -7.104 0.792 -1.154 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -7.922 -0.077 -2.349 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -4.625 -0.374 1.387 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -5.353 -1.528 1.709 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -4.838 -2.443 2.633 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.609 -2.197 3.244 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -2.975 -3.329 4.373 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -2.892 -1.039 2.950 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -3.400 -0.126 2.024 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 -1.007 2.870 -2.700 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 -0.490 1.431 -2.733 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.629 0.713 -1.386 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 -0.077 -0.713 -1.462 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 -0.235 -1.501 -0.158 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 0.463 -0.904 1.069 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 1.980 -0.797 0.911 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 2.628 -0.226 2.172 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 4.074 -0.201 2.071 0.00 0.00 -0.311 N ATOM 38 H LIG 1 4.602 -0.814 2.676 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 4.728 0.770 1.347 0.00 0.00 +0.245 C ATOM 40 O LIG 1 4.161 1.667 0.733 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 6.221 0.700 1.406 0.00 0.00 +0.053 A ATOM 42 C LIG 1 6.863 -0.475 1.294 0.00 0.00 +0.103 A ATOM 43 N LIG 1 8.254 -0.556 1.322 0.00 0.00 -0.303 N ATOM 44 C LIG 1 9.047 0.584 1.466 0.00 0.00 +0.252 A ATOM 45 O LIG 1 10.273 0.575 1.514 0.00 0.00 -0.268 OA ATOM 46 C LIG 1 8.329 1.883 1.548 0.00 0.00 +0.071 A ATOM 47 C LIG 1 6.992 1.919 1.513 0.00 0.00 +0.020 A BRANCH 43 48 ATOM 48 C LIG 1 8.896 -1.882 1.249 0.00 0.00 +0.176 C ATOM 49 C LIG 1 9.933 -1.961 0.123 0.00 0.00 +0.242 C ATOM 50 O LIG 1 9.644 -1.758 -1.056 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 11.225 -2.253 0.486 0.00 0.00 -0.255 N ATOM 52 H LIG 1 11.894 -2.284 -0.271 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 11.772 -2.247 1.743 0.00 0.00 +0.219 C ATOM 54 O LIG 1 12.982 -2.394 1.900 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 10.837 -2.021 2.905 0.00 0.00 +0.099 C ATOM 56 C LIG 1 9.409 -2.422 2.585 0.00 0.00 +0.044 C ENDBRANCH 43 48 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 14