REMARK Name = BDB050877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.283 -0.287 -1.876 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.073 -0.058 -2.024 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.370 0.750 -2.555 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.741 -1.307 -1.363 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.063 -1.114 -1.779 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 -3.333 -0.503 -1.157 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -3.109 0.320 0.130 0.00 0.00 -0.005 C ATOM 8 C LIG 1 -2.570 -0.516 1.297 0.00 0.00 +0.008 C ATOM 9 C LIG 1 -2.329 0.355 2.537 0.00 0.00 +0.036 C ATOM 10 C LIG 1 -3.469 1.301 2.843 0.00 0.00 -0.044 C ATOM 11 C LIG 1 -4.410 1.583 1.923 0.00 0.00 -0.023 C ATOM 12 C LIG 1 -4.430 0.998 0.542 0.00 0.00 +0.031 C BRANCH 10 13 ATOM 13 C LIG 1 -3.514 1.924 4.191 0.00 0.00 -0.022 A ATOM 14 C LIG 1 -2.341 2.342 4.837 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -2.385 2.920 6.109 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.604 3.086 6.761 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.779 2.667 6.142 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -4.732 2.087 4.871 0.00 0.00 +0.008 A ENDBRANCH 10 13 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 19 ATOM 19 C LIG 1 -2.389 -1.864 -3.107 0.00 0.00 +0.163 C BRANCH 19 20 ATOM 20 O LIG 1 -1.181 -2.335 -3.732 0.00 0.00 -0.387 OA ATOM 21 H LIG 1 -1.412 -3.165 -4.196 0.00 0.00 +0.210 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 -3.380 -3.050 -2.982 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 -3.452 -3.690 -4.267 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 -3.756 -3.028 -4.914 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 -2.955 -4.103 -1.943 0.00 0.00 +0.037 C BRANCH 25 26 ATOM 26 C LIG 1 -3.791 -5.400 -1.947 0.00 0.00 -0.015 C ATOM 27 C LIG 1 -3.258 -6.361 -0.881 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -5.279 -5.142 -1.708 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 5 19 ENDBRANCH 2 5 BRANCH 1 29 ATOM 29 C LIG 1 1.190 0.858 -2.389 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 N LIG 1 2.577 0.563 -2.035 0.00 0.00 -0.303 N ATOM 31 H LIG 1 2.939 -0.295 -2.442 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.102 0.942 -0.819 0.00 0.00 +0.229 C ATOM 33 O LIG 1 2.533 1.709 -0.045 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 4.462 0.329 -0.513 0.00 0.00 +0.202 C BRANCH 34 35 ATOM 35 N LIG 1 5.222 1.259 0.356 0.00 0.00 -0.171 NA ATOM 36 H LIG 1 4.604 1.598 1.101 0.00 0.00 +0.150 HD BRANCH 35 37 ATOM 37 S LIG 1 6.590 0.572 1.026 0.00 0.00 +0.098 S ATOM 38 O LIG 1 6.175 -0.092 2.237 0.00 0.00 -0.141 OA ATOM 39 O LIG 1 7.296 -0.118 -0.028 0.00 0.00 -0.141 OA BRANCH 37 40 ATOM 40 N LIG 1 7.430 1.959 1.427 0.00 0.00 -0.162 NA ATOM 41 C LIG 1 7.870 2.839 0.309 0.00 0.00 +0.138 C ATOM 42 C LIG 1 7.206 4.215 0.415 0.00 0.00 +0.177 C ATOM 43 O LIG 1 7.502 4.905 1.637 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 7.755 4.025 2.740 0.00 0.00 +0.177 C ATOM 45 C LIG 1 6.997 2.698 2.641 0.00 0.00 +0.138 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 46 ATOM 46 C LIG 1 1.053 1.079 -3.907 0.00 0.00 +0.058 C BRANCH 46 48 ATOM 47 C LIG 1 2.502 -0.064 -5.622 0.00 0.00 +0.004 C ATOM 48 C LIG 1 1.485 -0.094 -4.752 0.00 0.00 -0.032 C ENDBRANCH 46 48 ENDBRANCH 29 46 ENDBRANCH 1 29 TORSDOF 18