REMARK Name = BDB046525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.878 -1.065 1.815 0.00 0.00 -0.265 N ATOM 2 C LIG 1 0.445 0.021 2.626 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -0.914 0.113 2.967 0.00 0.00 +0.143 A ATOM 4 C LIG 1 -1.379 1.117 3.818 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.495 2.071 4.314 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.852 2.009 3.968 0.00 0.00 +0.002 A ATOM 7 O LIG 1 -1.847 -0.796 2.544 0.00 0.00 -0.478 OA ATOM 8 C LIG 1 -1.508 -1.341 1.273 0.00 0.00 +0.262 C ATOM 9 C LIG 1 1.322 0.987 3.134 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -0.067 -1.871 1.179 0.00 0.00 +0.261 C ATOM 11 O LIG 1 0.233 -2.868 0.520 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 2.292 -1.375 1.634 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 C LIG 1 2.875 -0.677 0.401 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C LIG 1 4.330 -1.082 0.171 0.00 0.00 +0.003 C BRANCH 14 15 ATOM 15 C LIG 1 4.938 -0.557 -1.140 0.00 0.00 +0.017 C BRANCH 15 17 ATOM 16 C LIG 1 6.043 1.231 -2.531 0.00 0.00 +0.022 C ATOM 17 C LIG 1 5.223 0.965 -1.252 0.00 0.00 +0.062 C ATOM 18 C LIG 1 6.062 1.450 -0.054 0.00 0.00 +0.022 C BRANCH 17 19 ATOM 19 C LIG 1 3.941 1.802 -1.335 0.00 0.00 +0.310 C ATOM 20 O LIG 1 3.657 2.704 -0.560 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 3.117 1.476 -2.356 0.00 0.00 -0.480 OA ATOM 22 H LIG 1 3.427 0.752 -2.930 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 8 23 ATOM 23 C LIG 1 -2.511 -2.454 0.942 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 -3.955 -1.956 0.910 0.00 0.00 +0.233 C BRANCH 24 25 ATOM 25 O LIG 1 -4.113 -0.872 -0.004 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.411 -1.130 -1.314 0.00 0.00 +0.124 A ATOM 27 C LIG 1 -4.683 0.005 -2.103 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -5.002 -0.154 -3.462 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -5.038 -1.423 -4.034 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -4.759 -2.542 -3.256 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -4.447 -2.397 -1.901 0.00 0.00 +0.046 A BRANCH 27 32 ATOM 32 C LIG 1 -4.656 1.393 -1.499 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -5.842 1.690 -0.615 0.00 0.00 +0.309 C ATOM 34 O LIG 1 -6.921 1.121 -0.577 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.629 2.772 0.166 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -6.464 2.852 0.673 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 8 23 TORSDOF 14