REMARK Name = BDB053628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.180 -0.397 -1.154 0.00 0.00 +0.140 A ATOM 2 N LIG 1 2.701 0.214 -0.053 0.00 0.00 -0.237 NA ATOM 3 C LIG 1 1.354 0.285 0.087 0.00 0.00 +0.136 A ATOM 4 C LIG 1 0.415 -0.214 -0.816 0.00 0.00 +0.052 A ATOM 5 C LIG 1 0.950 -0.811 -1.952 0.00 0.00 +0.028 A ATOM 6 C LIG 1 2.337 -0.907 -2.128 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.948 -0.054 -0.568 0.00 0.00 -0.282 N ATOM 8 H LIG 1 -1.216 0.284 0.346 0.00 0.00 +0.155 HD BRANCH 7 9 ATOM 9 C LIG 1 -2.104 -0.377 -1.276 0.00 0.00 +0.221 A ATOM 10 N LIG 1 -3.244 -0.136 -0.603 0.00 0.00 -0.195 NA ATOM 11 C LIG 1 -4.350 -0.447 -1.300 0.00 0.00 +0.164 A ATOM 12 C LIG 1 -4.395 -0.964 -2.579 0.00 0.00 +0.057 A ATOM 13 C LIG 1 -5.763 -1.118 -2.860 0.00 0.00 +0.146 A ATOM 14 N LIG 1 -6.544 -0.733 -1.845 0.00 0.00 -0.177 NA ATOM 15 C LIG 1 -3.175 -1.176 -3.197 0.00 0.00 +0.127 A ATOM 16 N LIG 1 -5.658 -0.325 -0.901 0.00 0.00 -0.243 N ATOM 17 N LIG 1 -2.037 -0.874 -2.529 0.00 0.00 -0.222 NA BRANCH 16 18 ATOM 18 C LIG 1 -6.131 0.176 0.393 0.00 0.00 +0.109 C ATOM 19 C LIG 1 -6.696 -0.981 1.230 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -7.401 -0.550 2.514 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -8.882 -0.246 2.302 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -9.177 1.043 1.545 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -8.534 1.146 0.163 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -7.031 1.413 0.223 0.00 0.00 +0.027 C ENDBRANCH 16 18 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 N LIG 1 4.603 -0.401 -1.233 0.00 0.00 -0.189 N BRANCH 25 27 ATOM 26 C LIG 1 5.672 -0.754 -3.661 0.00 0.00 +0.218 C ATOM 27 S LIG 1 5.459 -1.561 -2.087 0.00 0.00 +0.044 S ATOM 28 O LIG 1 6.780 -1.679 -1.501 0.00 0.00 -0.155 OA ATOM 29 O LIG 1 4.646 -2.739 -2.304 0.00 0.00 -0.155 OA ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 5.362 0.706 -0.601 0.00 0.00 +0.148 C BRANCH 30 31 ATOM 31 C LIG 1 5.765 0.343 0.844 0.00 0.00 +0.105 C BRANCH 31 32 ATOM 32 N LIG 1 6.760 1.276 1.411 0.00 0.00 -0.296 NA ATOM 33 C LIG 1 8.127 1.020 0.896 0.00 0.00 +0.112 C ATOM 34 C LIG 1 9.024 0.243 1.874 0.00 0.00 +0.175 C ATOM 35 O LIG 1 9.195 0.915 3.130 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 8.059 1.709 3.500 0.00 0.00 +0.175 C ATOM 37 C LIG 1 6.748 1.193 2.889 0.00 0.00 +0.112 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 8