REMARK Name = BDB056983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.528 -1.012 -0.210 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.631 -1.697 -0.810 0.00 0.00 -0.375 OA BRANCH 2 3 ATOM 3 C LIG 1 -2.433 -0.846 -1.629 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 -3.581 -1.660 -2.222 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 -4.461 -0.793 -2.938 0.00 0.00 -0.368 OA BRANCH 5 6 ATOM 6 C LIG 1 -5.659 -1.459 -3.338 0.00 0.00 +0.255 C BRANCH 6 7 ATOM 7 C LIG 1 -6.766 -1.471 -2.271 0.00 0.00 +0.239 C ATOM 8 N LIG 1 -6.596 -0.500 -1.304 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -5.940 0.242 -1.561 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -7.714 -2.251 -2.302 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 -7.671 -0.085 -0.380 0.00 0.00 +0.164 C BRANCH 11 12 ATOM 12 C LIG 1 -8.169 1.227 -1.063 0.00 0.00 +0.237 C ATOM 13 N LIG 1 -9.493 1.584 -1.032 0.00 0.00 -0.286 N ATOM 14 C LIG 1 -10.475 1.322 0.023 0.00 0.00 +0.164 C ATOM 15 C LIG 1 -11.525 2.426 -0.157 0.00 0.00 +0.065 C ATOM 16 C LIG 1 -11.462 2.721 -1.652 0.00 0.00 +0.134 C ATOM 17 C LIG 1 -9.963 2.642 -1.913 0.00 0.00 +0.140 C ATOM 18 O LIG 1 -7.359 1.944 -1.675 0.00 0.00 -0.274 OA BRANCH 14 19 ATOM 19 C LIG 1 -11.179 -0.048 -0.026 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -11.844 -0.359 1.147 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -11.823 0.284 1.930 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -11.188 -0.767 -1.016 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -12.665 -1.545 1.285 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 -14.153 -1.278 1.223 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -14.711 0.006 1.332 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -16.098 0.191 1.310 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -16.959 -0.903 1.196 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -16.412 -2.188 1.092 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -15.024 -2.373 1.106 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 -18.406 -0.710 1.185 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -19.305 -0.728 0.127 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -18.988 -0.951 -1.304 0.00 0.00 +0.067 C ATOM 33 N LIG 1 -20.621 -0.486 0.476 0.00 0.00 -0.252 NA ATOM 34 C LIG 1 -20.706 -0.309 1.775 0.00 0.00 +0.156 A ATOM 35 S LIG 1 -19.238 -0.401 2.652 0.00 0.00 -0.075 S ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 19 BRANCH 16 36 ATOM 36 O LIG 1 -12.010 3.996 -1.927 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 -12.011 4.107 -2.895 0.00 0.00 +0.210 HD ENDBRANCH 16 36 ENDBRANCH 11 12 BRANCH 11 38 ATOM 38 C LIG 1 -7.117 0.043 1.088 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -6.725 1.486 1.456 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -8.150 -0.473 2.112 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -5.861 -0.845 1.293 0.00 0.00 +0.013 C ENDBRANCH 11 38 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 C LIG 1 0.725 -1.066 -1.091 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 O LIG 1 0.653 -0.157 -2.195 0.00 0.00 -0.375 OA BRANCH 43 44 ATOM 44 C LIG 1 1.058 1.181 -1.891 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 C LIG 1 2.577 1.355 -2.014 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 O LIG 1 3.277 0.899 -0.852 0.00 0.00 -0.376 OA BRANCH 46 47 ATOM 47 C LIG 1 3.336 1.858 0.214 0.00 0.00 +0.178 C BRANCH 47 48 ATOM 48 C LIG 1 4.536 2.801 0.050 0.00 0.00 +0.132 C BRANCH 48 50 ATOM 49 C LIG 1 6.353 1.768 1.367 0.00 0.00 +0.244 C ATOM 50 N LIG 1 5.805 2.103 0.143 0.00 0.00 -0.309 N ATOM 51 H LIG 1 6.261 1.836 -0.718 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 5.842 2.083 2.436 0.00 0.00 -0.270 OA BRANCH 49 56 ATOM 53 C LIG 1 10.187 -0.234 1.335 0.00 0.00 -0.018 A ATOM 54 C LIG 1 9.285 -0.412 0.271 0.00 0.00 +0.009 A ATOM 55 C LIG 1 8.030 0.210 0.271 0.00 0.00 +0.013 A ATOM 56 C LIG 1 7.651 1.037 1.335 0.00 0.00 +0.037 A ATOM 57 C LIG 1 8.525 1.194 2.415 0.00 0.00 +0.013 A ATOM 58 C LIG 1 9.777 0.573 2.410 0.00 0.00 +0.009 A BRANCH 53 68 ATOM 59 C LIG 1 17.163 -4.437 1.284 0.00 0.00 +0.109 C ATOM 60 C LIG 1 15.726 -3.965 1.227 0.00 0.00 +0.217 C ATOM 61 N LIG 1 15.496 -2.576 1.273 0.00 0.00 -0.268 N ATOM 62 C LIG 1 16.615 -1.617 1.158 0.00 0.00 +0.081 C ATOM 63 C LIG 1 16.892 -1.275 -0.305 0.00 0.00 +0.028 C ATOM 64 C LIG 1 16.462 -0.412 2.078 0.00 0.00 +0.049 C ATOM 65 C LIG 1 15.100 0.257 2.018 0.00 0.00 +0.104 C ATOM 66 C LIG 1 13.970 -0.640 1.589 0.00 0.00 -0.005 A ATOM 67 C LIG 1 12.663 -0.095 1.623 0.00 0.00 +0.015 A ATOM 68 C LIG 1 11.525 -0.845 1.317 0.00 0.00 -0.017 A ATOM 69 C LIG 1 11.728 -2.182 0.977 0.00 0.00 +0.010 A ATOM 70 C LIG 1 13.015 -2.742 0.949 0.00 0.00 +0.024 A ATOM 71 C LIG 1 14.164 -1.999 1.261 0.00 0.00 +0.042 A ATOM 72 O LIG 1 14.857 -4.840 1.171 0.00 0.00 -0.276 OA BRANCH 65 73 ATOM 73 N LIG 1 15.154 1.603 1.403 0.00 0.00 -0.337 N ATOM 74 H LIG 1 15.715 2.222 1.983 0.00 0.00 +0.147 HD BRANCH 73 75 ATOM 75 C LIG 1 15.351 1.861 0.049 0.00 0.00 +0.028 A ATOM 76 C LIG 1 14.630 1.237 -0.967 0.00 0.00 +0.024 A ATOM 77 C LIG 1 14.830 1.559 -2.315 0.00 0.00 +0.022 A ATOM 78 C LIG 1 15.771 2.520 -2.663 0.00 0.00 +0.041 A ATOM 79 CL LIG 1 16.039 2.900 -4.317 0.00 0.00 -0.084 Cl ATOM 80 C LIG 1 16.487 3.178 -1.672 0.00 0.00 +0.022 A ATOM 81 C LIG 1 16.267 2.858 -0.330 0.00 0.00 +0.024 A ENDBRANCH 73 75 ENDBRANCH 65 73 ENDBRANCH 53 68 ENDBRANCH 49 56 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 26