REMARK Name = BDB036244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.891 -0.119 -1.019 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.609 -1.260 -0.221 0.00 0.00 +0.150 A ATOM 3 N LIG 1 -0.714 -1.644 -0.133 0.00 0.00 -0.271 N ATOM 4 C LIG 1 -0.754 -2.756 0.675 0.00 0.00 +0.120 A ATOM 5 C LIG 1 0.553 -2.996 1.046 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -1.760 -0.954 -0.786 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.477 0.093 -1.516 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 1.390 -2.058 0.482 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -0.159 0.483 -1.614 0.00 0.00 +0.126 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.239 1.521 1.083 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.884 1.228 -0.246 0.00 0.00 -0.041 A ATOM 12 C LIG 1 2.240 0.446 -1.229 0.00 0.00 -0.010 A ATOM 13 C LIG 1 2.886 0.193 -2.452 0.00 0.00 +0.011 A ATOM 14 C LIG 1 4.163 0.696 -2.703 0.00 0.00 +0.027 A ATOM 15 C LIG 1 4.804 1.447 -1.718 0.00 0.00 +0.088 A ATOM 16 C LIG 1 4.172 1.725 -0.502 0.00 0.00 +0.031 A BRANCH 15 17 ATOM 17 S LIG 1 6.433 2.086 -2.024 0.00 0.00 -0.006 S ATOM 18 O LIG 1 6.614 2.155 -3.462 0.00 0.00 -0.170 OA ATOM 19 O LIG 1 6.603 3.266 -1.198 0.00 0.00 -0.170 OA ATOM 20 C LIG 1 7.493 0.812 -1.394 0.00 0.00 +0.200 C ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 6 21 ATOM 21 N LIG 1 -3.050 -1.410 -0.630 0.00 0.00 -0.310 N ATOM 22 H LIG 1 -3.237 -2.131 0.054 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -4.219 -0.651 -1.019 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 C LIG 1 -4.861 -0.040 0.192 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -4.492 1.204 0.696 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -3.436 2.147 0.252 0.00 0.00 +0.080 C ATOM 27 C LIG 1 -3.849 3.377 1.059 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -4.611 2.948 2.211 0.00 0.00 -0.491 OA ATOM 29 C LIG 1 -5.092 1.719 1.839 0.00 0.00 +0.124 A ATOM 30 C LIG 1 -6.066 1.033 2.537 0.00 0.00 +0.049 A ATOM 31 C LIG 1 -6.452 -0.215 2.052 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -5.852 -0.737 0.898 0.00 0.00 +0.129 A ATOM 33 F LIG 1 -6.232 -1.952 0.475 0.00 0.00 -0.205 F ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 6 21 BRANCH 5 34 ATOM 34 C LIG 1 1.101 -4.094 1.891 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 N LIG 1 1.432 -5.222 1.025 0.00 0.00 -0.325 NA ATOM 36 H LIG 1 2.053 -4.871 0.293 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 1.980 -5.893 1.558 0.00 0.00 +0.119 HD ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 7