REMARK Name = BDB039659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.261 0.280 -1.532 0.00 0.00 +0.263 C ATOM 2 N LIG 1 -1.805 -0.378 -0.439 0.00 0.00 -0.307 N ATOM 3 H LIG 1 -1.185 -0.766 0.262 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.937 0.721 -2.454 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 3.002 0.718 -1.579 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.223 0.294 -2.666 0.00 0.00 +0.134 A ATOM 7 N LIG 1 0.873 0.143 -2.675 0.00 0.00 -0.249 NA ATOM 8 C LIG 1 0.228 0.430 -1.524 0.00 0.00 +0.125 A ATOM 9 C LIG 1 0.880 0.853 -0.376 0.00 0.00 +0.035 A ATOM 10 C LIG 1 2.272 0.989 -0.414 0.00 0.00 +0.027 A BRANCH 5 14 ATOM 11 N LIG 1 7.297 1.550 -1.735 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 6.315 1.956 -2.763 0.00 0.00 +0.103 C ATOM 13 C LIG 1 5.072 1.046 -2.925 0.00 0.00 +0.120 C ATOM 14 N LIG 1 4.379 0.846 -1.639 0.00 0.00 -0.326 N ATOM 15 C LIG 1 5.196 1.015 -0.425 0.00 0.00 +0.120 C ATOM 16 C LIG 1 6.674 0.673 -0.716 0.00 0.00 +0.103 C BRANCH 11 17 ATOM 17 C LIG 1 8.496 0.941 -2.323 0.00 0.00 +0.121 C BRANCH 17 27 ATOM 18 C LIG 1 13.350 -0.693 1.709 0.00 0.00 +0.019 A ATOM 19 C LIG 1 12.953 -1.915 0.935 0.00 0.00 +0.252 A ATOM 20 O LIG 1 13.510 -2.996 1.100 0.00 0.00 -0.268 OA ATOM 21 N LIG 1 11.932 -1.777 0.028 0.00 0.00 -0.321 N ATOM 22 H LIG 1 11.684 -2.611 -0.487 0.00 0.00 +0.169 HD ATOM 23 C LIG 1 11.271 -0.566 -0.203 0.00 0.00 +0.068 A ATOM 24 C LIG 1 11.643 0.573 0.510 0.00 0.00 +0.088 A ATOM 25 N LIG 1 11.072 1.782 0.343 0.00 0.00 -0.253 NA ATOM 26 C LIG 1 10.077 1.851 -0.574 0.00 0.00 +0.116 A ATOM 27 C LIG 1 9.617 0.766 -1.327 0.00 0.00 -0.013 A ATOM 28 C LIG 1 10.245 -0.471 -1.136 0.00 0.00 +0.034 A ATOM 29 C LIG 1 12.710 0.470 1.499 0.00 0.00 +0.038 A BRANCH 18 31 ATOM 30 C LIG 1 15.829 -0.836 2.095 0.00 0.00 +0.009 C ATOM 31 C LIG 1 14.444 -0.847 2.729 0.00 0.00 +0.037 C ENDBRANCH 18 31 ENDBRANCH 17 27 ENDBRANCH 11 17 ENDBRANCH 5 14 ENDBRANCH 1 8 BRANCH 2 32 ATOM 32 C LIG 1 -3.249 -0.529 -0.274 0.00 0.00 +0.076 C ATOM 33 C LIG 1 -3.856 0.733 0.342 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -5.376 0.606 0.448 0.00 0.00 +0.107 C ATOM 35 N LIG 1 -5.778 -0.750 0.848 0.00 0.00 -0.330 N ATOM 36 C LIG 1 -4.757 -1.561 1.508 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -3.583 -1.780 0.555 0.00 0.00 +0.041 C BRANCH 35 38 ATOM 38 C LIG 1 -7.119 -1.115 0.853 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -8.145 -0.153 0.851 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -9.464 -0.575 0.845 0.00 0.00 +0.051 A ATOM 41 C LIG 1 -10.700 0.201 0.849 0.00 0.00 +0.255 C ATOM 42 N LIG 1 -11.730 -0.700 0.865 0.00 0.00 -0.222 N ATOM 43 C LIG 1 -11.268 -1.987 0.804 0.00 0.00 +0.254 C ATOM 44 O LIG 1 -11.899 -3.025 0.751 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 -10.745 1.416 0.825 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 -9.809 -1.908 0.822 0.00 0.00 +0.050 A ATOM 47 C LIG 1 -8.852 -2.895 0.804 0.00 0.00 +0.015 A ATOM 48 C LIG 1 -7.509 -2.483 0.820 0.00 0.00 +0.024 A BRANCH 42 49 ATOM 49 C LIG 1 -13.139 -0.356 0.742 0.00 0.00 +0.171 C ATOM 50 C LIG 1 -13.425 0.095 -0.695 0.00 0.00 +0.240 C ATOM 51 O LIG 1 -12.737 -0.225 -1.663 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 -14.563 0.850 -0.871 0.00 0.00 -0.255 N ATOM 53 H LIG 1 -14.742 1.158 -1.817 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 -15.354 1.415 0.101 0.00 0.00 +0.219 C ATOM 55 O LIG 1 -16.254 2.196 -0.189 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 -15.087 0.981 1.522 0.00 0.00 +0.098 C ATOM 57 C LIG 1 -13.608 0.702 1.738 0.00 0.00 +0.041 C ENDBRANCH 42 49 ENDBRANCH 35 38 ENDBRANCH 2 32 TORSDOF 8