REMARK Name = BDB045087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.289 1.739 -1.591 0.00 0.00 +0.141 A ATOM 2 C LIG 1 -1.191 0.914 -0.974 0.00 0.00 +0.086 A ATOM 3 N LIG 1 -2.227 0.212 -1.473 0.00 0.00 -0.314 N ATOM 4 H LIG 1 -2.490 0.301 -2.456 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -3.112 -0.462 -0.634 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -4.339 -1.043 -1.298 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -5.487 -1.280 -0.323 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -5.003 -1.985 0.929 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -3.893 -1.192 1.580 0.00 0.00 +0.162 C ATOM 10 O LIG 1 -3.809 -1.104 2.804 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -2.885 -0.541 0.703 0.00 0.00 +0.028 C ATOM 12 C LIG 1 -1.644 0.054 1.390 0.00 0.00 +0.142 C ATOM 13 C LIG 1 -0.871 0.903 0.397 0.00 0.00 +0.099 A ATOM 14 N LIG 1 0.170 1.705 0.666 0.00 0.00 -0.175 NA ATOM 15 N LIG 1 0.474 2.215 -0.553 0.00 0.00 -0.271 N ATOM 16 H LIG 1 1.212 2.908 -0.614 0.00 0.00 +0.189 HD ENDROOT BRANCH 1 20 ATOM 17 N LIG 1 1.040 2.624 -3.355 0.00 0.00 -0.324 N ATOM 18 H LIG 1 1.129 2.739 -4.360 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 1.887 2.351 -2.869 0.00 0.00 +0.145 HD ATOM 20 C LIG 1 -0.165 2.100 -2.973 0.00 0.00 +0.261 C ATOM 21 O LIG 1 -1.048 1.945 -3.812 0.00 0.00 -0.269 OA ENDBRANCH 1 20 BRANCH 12 22 ATOM 22 C LIG 1 -0.748 -0.991 2.012 0.00 0.00 +0.120 A ATOM 23 O LIG 1 0.317 -1.422 1.273 0.00 0.00 -0.452 OA ATOM 24 C LIG 1 1.026 -2.308 2.024 0.00 0.00 +0.169 A ATOM 25 C LIG 1 0.376 -2.502 3.229 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -0.757 -1.650 3.226 0.00 0.00 +0.047 A BRANCH 24 27 ATOM 27 S LIG 1 2.517 -3.005 1.465 0.00 0.00 -0.014 S BRANCH 27 28 ATOM 28 C LIG 1 3.318 -1.608 0.814 0.00 0.00 +0.175 A ATOM 29 N LIG 1 2.894 -0.317 0.996 0.00 0.00 -0.333 N ATOM 30 H LIG 1 2.031 -0.034 1.438 0.00 0.00 +0.168 HD ATOM 31 C LIG 1 3.831 0.520 0.442 0.00 0.00 +0.067 A ATOM 32 C LIG 1 4.771 -0.341 -0.110 0.00 0.00 +0.090 A ATOM 33 C LIG 1 5.875 0.198 -0.786 0.00 0.00 +0.030 A ATOM 34 C LIG 1 6.001 1.591 -0.868 0.00 0.00 +0.002 A ATOM 35 C LIG 1 5.046 2.433 -0.286 0.00 0.00 +0.002 A ATOM 36 C LIG 1 3.936 1.912 0.386 0.00 0.00 +0.028 A ATOM 37 N LIG 1 4.440 -1.651 0.130 0.00 0.00 -0.222 NA ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 12 22 TORSDOF 4