REMARK Name = BDB045158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.030 -2.378 1.140 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.561 -1.084 0.916 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.743 -0.733 1.282 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.599 -1.671 1.873 0.00 0.00 -0.047 A ATOM 5 C LIG 1 1.123 -2.966 2.101 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.180 -3.313 1.736 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.274 -2.856 0.841 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.216 -1.978 0.218 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -3.976 -1.165 1.265 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -3.861 2.201 1.452 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -4.744 1.255 0.749 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -4.827 -0.117 0.650 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -5.885 -0.454 -0.166 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -6.404 0.705 -0.526 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -5.753 1.791 -0.001 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -7.548 0.975 -1.394 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -7.965 2.282 -1.688 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -9.061 2.510 -2.525 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -9.754 1.435 -3.078 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.353 0.131 -2.795 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -8.257 -0.096 -1.958 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 3.012 -1.291 2.250 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 4.065 -1.859 1.273 0.00 0.00 +0.026 C ATOM 24 C LIG 1 5.520 -1.594 1.709 0.00 0.00 +0.120 C ATOM 25 C LIG 1 5.774 -0.145 1.276 0.00 0.00 +0.123 C ATOM 26 N LIG 1 4.887 0.016 0.132 0.00 0.00 -0.299 N ATOM 27 C LIG 1 4.039 -1.140 -0.090 0.00 0.00 +0.112 C BRANCH 26 28 ATOM 28 C LIG 1 5.184 0.877 -0.886 0.00 0.00 +0.218 A ATOM 29 N LIG 1 6.142 1.795 -0.694 0.00 0.00 -0.210 NA ATOM 30 C LIG 1 6.417 2.669 -1.697 0.00 0.00 +0.149 A ATOM 31 C LIG 1 5.749 2.619 -2.905 0.00 0.00 +0.052 A ATOM 32 C LIG 1 4.788 1.649 -3.016 0.00 0.00 +0.116 A ATOM 33 N LIG 1 4.495 0.781 -2.033 0.00 0.00 -0.223 NA BRANCH 30 34 ATOM 34 C LIG 1 7.517 3.695 -1.498 0.00 0.00 +0.434 C ATOM 35 F LIG 1 7.291 4.851 -2.193 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.732 3.247 -1.927 0.00 0.00 -0.164 F ATOM 37 F LIG 1 7.693 4.080 -0.202 0.00 0.00 -0.164 F ENDBRANCH 30 34 ENDBRANCH 26 28 BRANCH 24 38 ATOM 38 C LIG 1 5.807 -1.822 3.169 0.00 0.00 +0.310 C ATOM 39 O LIG 1 6.145 -0.959 3.963 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 5.670 -3.118 3.535 0.00 0.00 -0.480 OA ATOM 41 H LIG 1 5.439 -3.726 2.807 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 24 38 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11