REMARK Name = BDB041908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.921 -0.709 0.473 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.381 -0.245 0.264 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.332 -1.238 0.986 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.225 -0.815 1.730 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.151 -2.611 0.718 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.925 -2.979 0.141 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.510 -4.199 -0.392 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.146 -4.248 -0.445 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.757 -2.985 -0.264 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.828 -2.142 0.074 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.247 1.303 -0.305 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.261 0.560 0.365 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.864 0.049 -0.312 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.975 0.286 -1.690 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.007 1.031 -2.365 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.091 1.545 -1.676 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.399 1.898 0.462 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.814 2.271 0.285 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.671 1.672 -0.186 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.716 1.049 -0.984 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.876 3.008 1.262 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.330 2.833 -1.488 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.007 1.948 -0.531 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.725 0.674 -0.162 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 8.134 0.605 -0.595 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 8.990 1.484 0.247 0.00 0.00 +0.113 C ATOM 27 C LIG 1 10.457 1.025 0.247 0.00 0.00 +0.175 C ATOM 28 O LIG 1 10.625 -0.275 0.836 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 9.480 -1.123 0.667 0.00 0.00 +0.175 C ATOM 30 C LIG 1 8.655 -0.781 -0.585 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -3.267 -5.253 -0.976 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -2.682 -6.519 -1.125 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -3.406 -7.563 -1.704 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.706 -7.345 -2.156 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.280 -6.080 -2.046 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.561 -5.031 -1.466 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.635 1.091 0.815 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -4.134 1.112 1.697 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.783 2.189 -0.013 0.00 0.00 +0.265 C ATOM 40 O LIG 1 -3.595 2.118 -1.224 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.189 3.433 0.676 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -4.589 4.521 -0.010 0.00 0.00 -0.167 NA ATOM 43 N LIG 1 -4.834 5.450 0.928 0.00 0.00 -0.271 N ATOM 44 C LIG 1 -4.628 5.007 2.200 0.00 0.00 +0.109 A ATOM 45 C LIG 1 -4.210 3.703 2.076 0.00 0.00 +0.054 A BRANCH 43 46 ATOM 46 C LIG 1 -5.241 6.784 0.530 0.00 0.00 +0.140 C ATOM 47 C LIG 1 -6.737 6.882 0.290 0.00 0.00 +0.029 C ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 48 ATOM 48 C LIG 1 -5.019 -3.545 1.446 0.00 0.00 +0.112 C ATOM 49 C LIG 1 -4.575 -3.736 2.892 0.00 0.00 +0.025 C ENDBRANCH 5 48 TORSDOF 11