REMARK Name = BDB031983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.256 -0.694 0.255 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.309 -1.983 0.624 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.742 -3.013 0.347 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -1.489 -2.440 1.413 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -1.568 -3.619 1.754 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.438 -1.476 1.750 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -3.488 -1.890 2.675 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.427 -0.164 1.250 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.364 0.209 0.492 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.335 1.609 -0.021 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.344 1.820 -1.374 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -1.338 2.802 -1.628 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.361 2.561 0.760 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.483 0.851 -2.410 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -2.170 1.221 -3.698 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -2.821 0.258 -2.751 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.455 0.726 1.576 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.108 1.692 1.652 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.709 0.772 0.901 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.542 1.887 1.102 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.104 2.906 1.857 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.808 1.980 0.529 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -7.273 0.929 -0.252 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -9.156 1.041 -1.121 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.482 -0.202 -0.453 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -5.211 -0.282 0.129 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.825 -0.155 -0.426 0.00 0.00 -0.455 OA BRANCH 27 30 ATOM 28 C LIG 1 4.355 0.600 0.125 0.00 0.00 -0.022 A ATOM 29 C LIG 1 3.131 0.280 -0.481 0.00 0.00 +0.051 A ATOM 30 C LIG 1 1.965 0.166 0.282 0.00 0.00 +0.129 A ATOM 31 C LIG 1 2.009 0.397 1.657 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.223 0.711 2.269 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.390 0.807 1.510 0.00 0.00 +0.005 A BRANCH 28 34 ATOM 34 C LIG 1 5.613 0.704 -0.697 0.00 0.00 +0.220 C BRANCH 34 35 ATOM 35 S LIG 1 6.374 -0.924 -0.826 0.00 0.00 +0.033 S ATOM 36 O LIG 1 6.890 -1.323 0.465 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 5.517 -1.786 -1.612 0.00 0.00 -0.158 OA BRANCH 35 39 ATOM 38 C LIG 1 8.763 0.261 -1.361 0.00 0.00 +0.127 C ATOM 39 N LIG 1 7.695 -0.618 -1.813 0.00 0.00 -0.197 NA ATOM 40 H LIG 1 7.514 -0.707 -2.813 0.00 0.00 +0.147 HD ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9