REMARK Name = BDB052725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.584 -0.339 0.338 0.00 0.00 +0.077 A ATOM 2 S LIG 1 -1.923 -0.782 -0.137 0.00 0.00 -0.079 S ATOM 3 C LIG 1 -1.444 0.350 1.103 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -2.401 1.038 1.857 0.00 0.00 +0.102 A ATOM 5 N LIG 1 -2.040 1.893 2.800 0.00 0.00 -0.172 NA ATOM 6 N LIG 1 -0.664 1.789 2.687 0.00 0.00 -0.262 N ATOM 7 H LIG 1 -0.038 2.333 3.278 0.00 0.00 +0.190 HD ATOM 8 C LIG 1 -0.326 0.876 1.684 0.00 0.00 +0.135 A ATOM 9 C LIG 1 -3.665 0.604 1.388 0.00 0.00 +0.051 A ENDROOT BRANCH 1 12 ATOM 10 N LIG 1 -5.910 -0.404 -0.231 0.00 0.00 -0.304 N ATOM 11 H LIG 1 -5.933 0.544 0.117 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -4.671 -0.996 -0.387 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -4.521 -1.985 -1.100 0.00 0.00 -0.270 OA BRANCH 10 14 ATOM 14 C LIG 1 -7.080 -0.861 -0.968 0.00 0.00 +0.103 C BRANCH 14 15 ATOM 15 C LIG 1 -8.180 0.192 -0.956 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -8.839 0.517 -2.153 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -9.852 1.478 -2.173 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -10.223 2.126 -0.998 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -9.585 1.812 0.199 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.571 0.852 0.221 0.00 0.00 +0.005 A ENDBRANCH 14 15 BRANCH 14 22 ATOM 21 C LIG 1 -7.922 -2.379 0.962 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -7.588 -2.249 -0.519 0.00 0.00 +0.024 C ENDBRANCH 14 22 ENDBRANCH 10 14 ENDBRANCH 1 12 BRANCH 8 23 ATOM 23 N LIG 1 0.975 0.552 1.336 0.00 0.00 -0.266 N ATOM 24 H LIG 1 1.107 -0.100 0.571 0.00 0.00 +0.157 HD ATOM 25 C LIG 1 2.059 1.153 1.953 0.00 0.00 +0.249 C ATOM 26 O LIG 1 1.970 2.028 2.812 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 3.402 0.702 1.494 0.00 0.00 +0.037 A ATOM 28 C LIG 1 4.470 1.599 1.576 0.00 0.00 +0.015 A ATOM 29 C LIG 1 5.751 1.217 1.156 0.00 0.00 +0.024 A ATOM 30 C LIG 1 6.005 -0.062 0.640 0.00 0.00 +0.030 A ATOM 31 C LIG 1 4.921 -0.957 0.599 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.635 -0.589 1.018 0.00 0.00 +0.015 A BRANCH 30 33 ATOM 33 N LIG 1 7.273 -0.490 0.220 0.00 0.00 -0.327 N ATOM 34 C LIG 1 7.325 -0.968 -1.183 0.00 0.00 +0.120 C ATOM 35 C LIG 1 8.678 -1.658 -1.486 0.00 0.00 +0.103 C ATOM 36 N LIG 1 9.888 -0.879 -1.140 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 10.097 0.232 -2.064 0.00 0.00 +0.105 C ATOM 38 C LIG 1 9.765 -0.415 0.259 0.00 0.00 +0.103 C ATOM 39 C LIG 1 8.448 0.323 0.600 0.00 0.00 +0.120 C ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 8 23 TORSDOF 7