REMARK Name = BDB013610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.948 -1.816 3.231 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -1.068 -1.687 2.016 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.333 -0.747 0.999 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.471 -0.681 -0.114 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.637 -1.534 -0.239 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.874 -2.472 0.772 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.033 -2.546 1.883 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.518 0.201 1.064 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -3.827 -0.489 0.999 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -5.101 0.213 1.840 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -4.596 0.614 3.138 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -6.246 -0.667 1.736 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -5.509 1.697 0.968 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -5.154 1.952 -0.355 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -5.446 3.211 -0.901 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -6.114 4.185 -0.157 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -6.485 3.918 1.155 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -4.483 1.138 -1.219 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -4.875 -0.236 -1.308 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -6.382 -0.463 -1.462 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -6.178 2.681 1.719 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -4.157 -1.137 -0.291 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 1.539 -1.440 -1.470 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 2.993 -1.149 -1.085 0.00 0.00 -0.039 A ATOM 25 C LIG 1 3.324 0.163 -0.677 0.00 0.00 +0.008 A ATOM 26 C LIG 1 4.628 0.457 -0.305 0.00 0.00 -0.036 A ATOM 27 C LIG 1 5.168 1.774 0.158 0.00 0.00 +0.050 C ATOM 28 C LIG 1 6.675 1.504 0.433 0.00 0.00 +0.032 C ATOM 29 C LIG 1 6.860 0.028 0.102 0.00 0.00 +0.169 C ATOM 30 O LIG 1 7.895 -0.613 0.177 0.00 0.00 -0.291 OA ATOM 31 C LIG 1 7.024 1.744 1.903 0.00 0.00 +0.019 C ATOM 32 C LIG 1 7.567 2.347 -0.480 0.00 0.00 +0.019 C ATOM 33 C LIG 1 5.591 -0.538 -0.334 0.00 0.00 +0.021 A ATOM 34 C LIG 1 5.316 -1.835 -0.720 0.00 0.00 +0.012 A ATOM 35 C LIG 1 4.004 -2.138 -1.093 0.00 0.00 +0.005 A ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 1.296 -2.662 -2.371 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 1.967 -2.522 -3.705 0.00 0.00 +0.306 C ATOM 38 O LIG 1 2.818 -3.267 -4.160 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 1.508 -1.482 -4.426 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 2.022 -1.530 -5.261 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 5 23 TORSDOF 7