REMARK Name = BDB058714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.156 1.757 -0.930 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.676 1.590 -0.591 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.019 2.111 0.593 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.304 1.676 0.577 0.00 0.00 +0.049 A ATOM 5 C LIG 1 2.222 1.957 1.598 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.778 2.736 2.668 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.477 3.221 2.712 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 2.872 3.123 3.943 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 1.478 0.996 -0.597 0.00 0.00 -0.349 N ATOM 10 H LIG 1 2.349 0.594 -0.922 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -0.425 2.921 1.681 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 0.360 1.099 -1.398 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 0.416 0.738 -2.791 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -0.419 0.876 -3.668 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.633 0.232 -3.097 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.548 0.049 -4.054 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -3.141 1.810 0.282 0.00 0.00 +0.239 C ATOM 18 N LIG 1 -2.878 0.941 1.332 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -1.939 0.569 1.378 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -4.169 2.489 0.246 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.718 0.774 2.530 0.00 0.00 +0.026 C ATOM 22 C LIG 1 -5.130 0.293 2.152 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -3.804 2.076 3.340 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -3.068 -0.307 3.414 0.00 0.00 +0.031 C ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 25 ATOM 25 N LIG 1 -2.666 0.761 -1.896 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -3.256 1.254 -3.052 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -3.362 2.432 -3.369 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.973 -0.619 -1.505 0.00 0.00 +0.143 C BRANCH 28 32 ATOM 29 C LIG 1 0.511 -3.183 -1.465 0.00 0.00 +0.121 A ATOM 30 C LIG 1 -0.012 -2.694 -0.270 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -1.157 -1.890 -0.279 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -1.784 -1.544 -1.483 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -1.276 -2.072 -2.676 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -0.141 -2.887 -2.664 0.00 0.00 +0.046 A BRANCH 29 35 ATOM 35 O LIG 1 1.634 -3.949 -1.603 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 2.511 -4.089 -0.482 0.00 0.00 +0.264 C BRANCH 36 39 ATOM 37 C LIG 1 4.716 -1.009 -1.042 0.00 0.00 +0.120 A ATOM 38 C LIG 1 3.904 -2.124 -1.277 0.00 0.00 +0.052 A ATOM 39 C LIG 1 3.344 -2.855 -0.216 0.00 0.00 -0.007 A ATOM 40 C LIG 1 3.624 -2.456 1.098 0.00 0.00 +0.007 A ATOM 41 C LIG 1 4.425 -1.339 1.340 0.00 0.00 +0.004 A ATOM 42 C LIG 1 4.970 -0.614 0.273 0.00 0.00 +0.045 A BRANCH 37 44 ATOM 43 C LIG 1 6.051 0.715 -1.992 0.00 0.00 +0.277 C ATOM 44 O LIG 1 5.191 -0.402 -2.170 0.00 0.00 -0.495 OA ENDBRANCH 37 44 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 28 32 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12