REMARK Name = BDB021096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.645 1.729 -1.547 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.352 1.352 -0.246 0.00 0.00 +0.104 C BRANCH 2 4 ATOM 3 C LIG 1 -3.656 1.673 0.595 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -2.538 2.163 -0.052 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -2.451 3.167 -0.146 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -3.746 0.520 1.003 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -4.727 2.724 0.800 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -10.884 -1.760 2.662 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -10.026 -0.679 2.086 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -9.098 -0.774 1.057 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -8.773 -2.059 0.353 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -8.495 0.519 0.759 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -7.607 0.826 -0.374 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -6.552 1.558 -0.281 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -6.107 2.090 1.009 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -7.092 3.102 1.505 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -8.386 2.748 1.854 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -8.913 3.913 2.400 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -10.298 4.109 2.888 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -8.011 4.873 2.346 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -6.876 4.369 1.782 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -8.909 1.460 1.689 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -10.114 0.897 2.726 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -7.971 0.306 -1.725 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -9.305 0.261 -2.154 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.611 -0.218 -3.431 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -8.587 -0.641 -4.279 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -8.969 -1.232 -5.848 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -7.257 -0.583 -3.866 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -6.947 -0.104 -2.591 0.00 0.00 +0.011 A ENDBRANCH 13 24 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 0.563 0.841 -1.856 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 1.778 1.147 -0.977 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 2.939 0.167 -1.179 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 3.489 0.147 -2.605 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 N LIG 1 4.634 -0.730 -2.724 0.00 0.00 -0.313 N ATOM 36 H LIG 1 5.567 -0.356 -2.580 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 4.504 -2.099 -2.820 0.00 0.00 +0.251 C ATOM 38 O LIG 1 3.422 -2.678 -2.872 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 5.833 -2.852 -2.884 0.00 0.00 +0.324 C BRANCH 39 40 ATOM 40 O LIG 1 6.899 -2.209 -2.195 0.00 0.00 -0.482 OA BRANCH 40 41 ATOM 41 C LIG 1 7.021 -2.414 -0.855 0.00 0.00 +0.134 A ATOM 42 C LIG 1 8.209 -2.025 -0.256 0.00 0.00 +0.091 A ATOM 43 C LIG 1 9.424 -1.420 -0.814 0.00 0.00 +0.258 C ATOM 44 N LIG 1 10.301 -1.256 0.227 0.00 0.00 -0.222 N ATOM 45 C LIG 1 9.767 -1.692 1.404 0.00 0.00 +0.255 C ATOM 46 O LIG 1 10.270 -1.715 2.510 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 9.588 -1.106 -1.978 0.00 0.00 -0.269 OA ATOM 48 C LIG 1 8.425 -2.181 1.103 0.00 0.00 +0.053 A ATOM 49 C LIG 1 7.478 -2.727 1.946 0.00 0.00 +0.014 A ATOM 50 C LIG 1 6.270 -3.120 1.370 0.00 0.00 +0.004 A ATOM 51 C LIG 1 6.042 -2.964 -0.015 0.00 0.00 +0.046 A BRANCH 44 52 ATOM 52 C LIG 1 11.654 -0.742 0.059 0.00 0.00 +0.171 C ATOM 53 C LIG 1 12.652 -1.848 0.405 0.00 0.00 +0.240 C ATOM 54 O LIG 1 12.551 -2.996 -0.026 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.678 -1.510 1.249 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.332 -2.254 1.446 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.635 -0.545 2.220 0.00 0.00 +0.219 C ATOM 58 O LIG 1 14.460 -0.535 3.130 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 12.498 0.444 2.158 0.00 0.00 +0.098 C ATOM 60 C LIG 1 11.931 0.589 0.757 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 14