REMARK Name = BDB034067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.029 -2.332 1.287 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.385 -2.225 0.766 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.181 -1.588 0.928 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.109 -0.566 0.952 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.485 -3.450 0.894 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.623 -1.381 0.379 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LIG 1 2.649 -2.111 -1.996 0.00 0.00 +0.213 C ATOM 8 N LIG 1 3.254 -2.070 -0.757 0.00 0.00 -0.304 N ATOM 9 H LIG 1 3.824 -2.871 -0.511 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 1.643 -1.469 -2.277 0.00 0.00 -0.276 OA BRANCH 7 12 ATOM 11 C LIG 1 2.739 -3.023 -4.346 0.00 0.00 +0.013 C ATOM 12 C LIG 1 3.357 -3.043 -2.961 0.00 0.00 +0.092 C ENDBRANCH 7 12 ENDBRANCH 6 8 BRANCH 6 13 ATOM 13 C LIG 1 2.401 0.119 0.184 0.00 0.00 +0.094 C BRANCH 13 14 ATOM 14 C LIG 1 3.692 0.860 0.014 0.00 0.00 +0.082 A ATOM 15 S LIG 1 4.146 1.508 -1.508 0.00 0.00 -0.072 S ATOM 16 C LIG 1 5.572 2.170 -0.802 0.00 0.00 +0.039 A ATOM 17 C LIG 1 5.604 1.832 0.551 0.00 0.00 +0.078 A ATOM 18 C LIG 1 6.688 2.273 1.333 0.00 0.00 +0.029 A ATOM 19 C LIG 1 7.701 3.047 0.750 0.00 0.00 +0.006 A ATOM 20 C LIG 1 7.663 3.382 -0.609 0.00 0.00 -0.044 A ATOM 21 C LIG 1 6.586 2.941 -1.400 0.00 0.00 +0.021 A ATOM 22 N LIG 1 4.532 1.082 1.003 0.00 0.00 -0.244 NA BRANCH 20 23 ATOM 23 C LIG 1 8.755 4.229 -1.245 0.00 0.00 +0.013 C ATOM 24 C LIG 1 8.767 5.645 -0.664 0.00 0.00 +0.012 C ATOM 25 C LIG 1 10.132 3.574 -1.111 0.00 0.00 +0.012 C ENDBRANCH 20 23 ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -2.203 -1.548 0.669 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -2.166 -1.503 -0.712 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -1.263 -1.707 -1.135 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -3.079 -0.990 1.326 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.105 -0.734 -1.537 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -2.747 0.764 -1.446 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -2.968 1.346 -0.211 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -3.103 0.688 0.560 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -2.253 1.382 -2.388 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -2.308 2.597 0.118 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -0.837 2.263 0.472 0.00 0.00 +0.231 C ATOM 37 O LIG 1 -0.460 1.181 0.926 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 0.053 3.293 0.321 0.00 0.00 -0.328 N ATOM 39 H LIG 1 1.030 3.066 0.458 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -0.139 4.022 -0.357 0.00 0.00 +0.145 HD ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 C LIG 1 -2.954 3.299 1.322 0.00 0.00 +0.034 C BRANCH 41 42 ATOM 42 C LIG 1 -4.355 3.906 1.112 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -4.369 4.980 0.024 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -5.439 2.862 0.845 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 45 ATOM 45 C LIG 1 -4.594 -0.999 -1.262 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C LIG 1 -4.972 -2.473 -1.445 0.00 0.00 +0.003 C BRANCH 46 47 ATOM 47 C LIG 1 -6.423 -2.783 -1.052 0.00 0.00 +0.015 C BRANCH 47 48 ATOM 48 C LIG 1 -7.495 -2.030 -1.841 0.00 0.00 +0.077 C BRANCH 48 49 ATOM 49 N LIG 1 -7.403 -2.296 -3.271 0.00 0.00 -0.330 NA ATOM 50 H LIG 1 -8.171 -1.825 -3.750 0.00 0.00 +0.118 HD ATOM 51 H LIG 1 -7.531 -3.293 -3.442 0.00 0.00 +0.118 HD ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 30 45 ENDBRANCH 27 30 ENDBRANCH 1 26 BRANCH 1 52 ATOM 52 C LIG 1 -1.131 -2.497 2.813 0.00 0.00 +0.038 C BRANCH 52 53 ATOM 53 C LIG 1 -1.895 -3.756 3.320 0.00 0.00 -0.036 C ATOM 54 C LIG 1 -3.338 -3.809 2.794 0.00 0.00 +0.010 C ATOM 55 C LIG 1 -1.163 -5.048 2.910 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -1.943 -3.696 4.861 0.00 0.00 +0.010 C ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 21