REMARK Name = BDB013397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.081 0.402 3.160 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.998 -0.152 2.278 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.599 0.485 1.087 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.398 -0.120 0.297 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.000 -1.341 0.651 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -0.593 -1.952 1.841 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.396 -1.368 2.637 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.201 1.794 0.610 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.609 1.660 0.163 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 2.811 1.340 -1.491 0.00 0.00 +0.065 S ATOM 11 O LIG 1 1.751 0.449 -1.915 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 3.013 2.608 -2.163 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 4.325 0.424 -1.601 0.00 0.00 +0.147 A ATOM 14 C LIG 1 5.351 0.495 -0.656 0.00 0.00 +0.147 A ATOM 15 C LIG 1 6.447 -0.372 -0.779 0.00 0.00 +0.047 A ATOM 16 C LIG 1 6.540 -1.270 -1.843 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.528 -1.323 -2.795 0.00 0.00 +0.002 A ATOM 18 O LIG 1 5.432 1.308 0.440 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 4.942 2.637 0.244 0.00 0.00 +0.186 C ATOM 20 C LIG 1 5.827 3.566 1.075 0.00 0.00 +0.053 C ATOM 21 C LIG 1 4.420 -0.486 -2.670 0.00 0.00 +0.032 A ATOM 22 C LIG 1 3.490 2.724 0.729 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -2.068 -1.926 -0.277 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.396 -1.157 -0.148 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -3.996 -0.508 -1.266 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -3.366 -0.518 -2.632 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -5.222 0.162 -1.048 0.00 0.00 +0.116 A ATOM 28 N LIG 1 -6.014 0.862 -1.924 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -7.069 1.316 -1.263 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -6.946 0.916 0.014 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -7.960 1.284 0.965 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -5.809 0.178 0.212 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -5.245 -0.448 1.321 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -4.032 -1.110 1.114 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -2.297 -3.439 -0.110 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -2.978 -4.034 -1.314 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -2.377 -4.545 -2.247 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.326 -3.961 -1.280 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -4.687 -3.463 -0.521 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7