REMARK Name = BDB013411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.931 0.327 3.803 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.966 -0.392 2.902 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.795 -0.043 1.551 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.144 -0.755 0.776 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.918 -1.808 1.302 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.709 -2.151 2.640 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.211 -1.450 3.427 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.549 1.103 0.897 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -2.146 0.732 -0.412 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -2.264 1.959 -1.562 0.00 0.00 +0.066 S ATOM 11 O LIG 1 -2.789 1.379 -2.781 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -1.000 2.667 -1.567 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -3.478 3.089 -0.979 0.00 0.00 +0.167 A ATOM 14 C LIG 1 -4.497 2.747 -0.107 0.00 0.00 +0.242 A ATOM 15 N LIG 1 -5.373 3.666 0.367 0.00 0.00 -0.220 NA ATOM 16 C LIG 1 -5.253 4.943 -0.056 0.00 0.00 +0.115 A ATOM 17 C LIG 1 -4.274 5.367 -0.932 0.00 0.00 +0.022 A ATOM 18 O LIG 1 -4.728 1.522 0.440 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 -4.652 0.428 -0.475 0.00 0.00 +0.188 C ATOM 20 C LIG 1 -5.755 -0.558 -0.097 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -3.366 4.423 -1.396 0.00 0.00 +0.035 A ATOM 22 C LIG 1 -3.276 -0.237 -0.333 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 1.881 -2.556 0.373 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 2.801 -1.640 -0.455 0.00 0.00 -0.034 A ATOM 25 C LIG 1 3.013 -1.863 -1.846 0.00 0.00 -0.017 A ATOM 26 C LIG 1 2.307 -2.955 -2.601 0.00 0.00 +0.046 C ATOM 27 C LIG 1 3.903 -0.992 -2.515 0.00 0.00 +0.116 A ATOM 28 N LIG 1 4.301 -0.978 -3.828 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 5.154 0.023 -3.994 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 5.281 0.643 -2.808 0.00 0.00 -0.247 N ATOM 31 C LIG 1 6.137 1.794 -2.703 0.00 0.00 +0.175 C ATOM 32 C LIG 1 4.536 0.038 -1.832 0.00 0.00 +0.089 A ATOM 33 C LIG 1 4.348 0.278 -0.474 0.00 0.00 +0.030 A ATOM 34 C LIG 1 3.473 -0.581 0.196 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 2.686 -3.736 0.954 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 3.810 -3.365 1.892 0.00 0.00 +0.306 C ATOM 37 O LIG 1 3.696 -3.312 3.107 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 4.989 -3.124 1.276 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 4.943 -3.140 0.300 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7