REMARK Name = BDB039527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.823 1.300 0.009 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -5.247 1.721 1.201 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -5.727 2.447 2.050 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.911 1.119 1.264 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -2.923 1.277 2.229 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -1.718 0.588 2.055 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -1.565 -0.235 0.935 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -0.378 -1.033 0.480 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.641 -0.104 -0.214 0.00 0.00 +0.030 C ATOM 10 C LIG 1 2.026 -0.752 -0.244 0.00 0.00 +0.086 C ATOM 11 N LIG 1 2.573 -0.960 1.108 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.544 -1.230 2.124 0.00 0.00 +0.086 C ATOM 13 C LIG 1 0.290 -1.898 1.563 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.123 -1.928 -0.543 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -2.282 -1.214 -1.037 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 -2.586 -0.377 -0.003 0.00 0.00 +0.130 A ATOM 17 C LIG 1 -3.762 0.303 0.146 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.990 0.322 -0.687 0.00 0.00 +0.148 C ENDROOT BRANCH 1 25 ATOM 19 O LIG 1 -10.877 0.587 -1.990 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -9.830 0.920 -1.442 0.00 0.00 +0.219 C ATOM 21 N LIG 1 -9.376 0.265 -0.326 0.00 0.00 -0.255 N ATOM 22 H LIG 1 -9.919 -0.546 -0.060 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 -8.083 0.273 0.146 0.00 0.00 +0.240 C ATOM 24 O LIG 1 -7.674 -0.651 0.846 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 -7.240 1.490 -0.271 0.00 0.00 +0.163 C ATOM 26 C LIG 1 -7.508 1.800 -1.741 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -8.991 2.074 -1.937 0.00 0.00 +0.098 C ENDBRANCH 1 25 BRANCH 11 28 ATOM 28 C LIG 1 3.642 -1.967 1.132 0.00 0.00 +0.123 C BRANCH 28 29 ATOM 29 C LIG 1 4.832 -1.476 0.372 0.00 0.00 +0.016 A ATOM 30 C LIG 1 5.434 -2.056 -0.782 0.00 0.00 +0.170 A ATOM 31 N LIG 1 6.494 -1.335 -1.191 0.00 0.00 -0.162 NA ATOM 32 N LIG 1 6.585 -0.294 -0.325 0.00 0.00 -0.239 N ATOM 33 C LIG 1 5.604 -0.361 0.635 0.00 0.00 +0.120 A BRANCH 32 34 ATOM 34 C LIG 1 7.604 0.689 -0.473 0.00 0.00 +0.065 A ATOM 35 C LIG 1 7.705 1.772 0.412 0.00 0.00 +0.029 A ATOM 36 C LIG 1 8.717 2.724 0.243 0.00 0.00 +0.022 A ATOM 37 C LIG 1 9.627 2.597 -0.806 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 10.868 3.771 -1.007 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 9.535 1.527 -1.691 0.00 0.00 +0.022 A ATOM 40 C LIG 1 8.527 0.573 -1.527 0.00 0.00 +0.029 A ENDBRANCH 32 34 BRANCH 30 41 ATOM 41 C LIG 1 4.977 -3.306 -1.489 0.00 0.00 +0.436 C ATOM 42 F LIG 1 3.715 -3.167 -1.982 0.00 0.00 -0.164 F ATOM 43 F LIG 1 4.934 -4.369 -0.639 0.00 0.00 -0.164 F ATOM 44 F LIG 1 5.766 -3.672 -2.532 0.00 0.00 -0.164 F ENDBRANCH 30 41 ENDBRANCH 28 29 ENDBRANCH 11 28 TORSDOF 5