REMARK Name = BDB021095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.191 1.614 0.754 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.530 -0.255 -0.363 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.465 0.255 0.317 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -0.916 -0.478 0.750 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.591 -1.481 -0.482 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.535 0.666 -1.031 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -11.277 1.192 0.118 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -9.837 0.817 0.265 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -9.077 -0.033 -0.525 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -9.608 -0.721 -1.749 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -7.719 -0.168 -0.012 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -6.698 -1.109 -0.491 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -5.476 -0.773 -0.702 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -4.964 0.572 -0.474 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -5.069 0.970 0.963 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -6.289 1.045 1.621 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -5.964 1.563 2.870 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -6.886 1.744 4.015 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -4.670 1.804 2.925 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -4.115 1.438 1.738 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -7.516 0.718 1.032 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -8.923 1.505 1.528 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -7.080 -2.539 -0.714 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.072 -3.164 0.056 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -8.398 -4.503 -0.176 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -7.726 -5.222 -1.164 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -8.142 -6.867 -1.452 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -6.720 -4.619 -1.914 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -6.392 -3.280 -1.685 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 0.192 2.076 0.300 0.00 0.00 +0.020 C BRANCH 30 31 ATOM 31 C LIG 1 0.305 2.163 -1.228 0.00 0.00 +0.020 C BRANCH 31 32 ATOM 32 C LIG 1 1.646 2.726 -1.695 0.00 0.00 +0.104 C BRANCH 32 33 ATOM 33 N LIG 1 2.756 1.883 -1.299 0.00 0.00 -0.313 N ATOM 34 H LIG 1 2.813 0.952 -1.695 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.678 2.274 -0.345 0.00 0.00 +0.251 C ATOM 36 O LIG 1 3.666 3.384 0.177 0.00 0.00 -0.272 OA BRANCH 35 37 ATOM 37 C LIG 1 4.715 1.194 -0.022 0.00 0.00 +0.324 C BRANCH 37 38 ATOM 38 O LIG 1 5.469 1.514 1.144 0.00 0.00 -0.482 OA BRANCH 38 39 ATOM 39 C LIG 1 6.743 1.896 0.859 0.00 0.00 +0.134 A ATOM 40 C LIG 1 7.743 1.012 0.503 0.00 0.00 +0.091 A ATOM 41 C LIG 1 7.729 -0.429 0.248 0.00 0.00 +0.258 C ATOM 42 N LIG 1 9.019 -0.797 -0.024 0.00 0.00 -0.222 N ATOM 43 C LIG 1 9.858 0.280 -0.013 0.00 0.00 +0.255 C ATOM 44 O LIG 1 11.047 0.324 -0.260 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 6.735 -1.132 0.265 0.00 0.00 -0.269 OA ATOM 46 C LIG 1 9.046 1.445 0.329 0.00 0.00 +0.053 A ATOM 47 C LIG 1 9.415 2.769 0.480 0.00 0.00 +0.014 A ATOM 48 C LIG 1 8.413 3.675 0.837 0.00 0.00 +0.004 A ATOM 49 C LIG 1 7.089 3.239 1.038 0.00 0.00 +0.046 A BRANCH 42 50 ATOM 50 C LIG 1 9.404 -2.156 -0.377 0.00 0.00 +0.171 C ATOM 51 C LIG 1 9.890 -2.174 -1.826 0.00 0.00 +0.240 C ATOM 52 O LIG 1 9.265 -1.644 -2.743 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 11.085 -2.800 -2.067 0.00 0.00 -0.255 N ATOM 54 H LIG 1 11.376 -2.810 -3.036 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.120 -2.931 -1.178 0.00 0.00 +0.219 C ATOM 56 O LIG 1 13.250 -3.209 -1.572 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 11.823 -2.651 0.274 0.00 0.00 +0.098 C ATOM 58 C LIG 1 10.354 -2.835 0.608 0.00 0.00 +0.041 C ENDBRANCH 42 50 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 12