REMARK Name = BDB063413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.897 -0.552 0.771 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.383 0.316 0.754 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -2.241 -2.146 1.265 0.00 0.00 +0.126 A ATOM 4 N LIG 1 -1.287 -1.215 1.079 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -0.001 -1.595 0.981 0.00 0.00 +0.221 A ATOM 6 N LIG 1 0.398 -2.868 1.073 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 -0.558 -3.783 1.288 0.00 0.00 +0.118 A ATOM 8 C LIG 1 -1.891 -3.475 1.395 0.00 0.00 +0.063 A BRANCH 3 12 ATOM 9 C LIG 1 -4.756 -0.429 -0.976 0.00 0.00 +0.060 C ATOM 10 C LIG 1 -3.863 0.321 0.032 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -3.824 -0.300 1.429 0.00 0.00 +0.108 C ATOM 12 N LIG 1 -3.580 -1.747 1.376 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -4.573 -2.478 0.581 0.00 0.00 +0.108 C ATOM 14 C LIG 1 -4.603 -1.959 -0.852 0.00 0.00 +0.038 C BRANCH 9 19 ATOM 15 C LIG 1 -8.262 2.972 -0.183 0.00 0.00 +0.105 C ATOM 16 N LIG 1 -8.610 1.728 -0.866 0.00 0.00 -0.303 NA ATOM 17 C LIG 1 -7.840 1.560 -2.114 0.00 0.00 +0.099 C ATOM 18 C LIG 1 -6.355 1.169 -1.921 0.00 0.00 +0.100 C ATOM 19 N LIG 1 -6.180 -0.026 -1.065 0.00 0.00 -0.297 NA ATOM 20 C LIG 1 -6.898 0.167 0.203 0.00 0.00 +0.100 C ATOM 21 C LIG 1 -8.385 0.550 -0.007 0.00 0.00 +0.099 C ENDBRANCH 9 19 ENDBRANCH 3 12 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 2.285 -0.471 0.631 0.00 0.00 +0.034 A ATOM 23 C LIG 1 3.141 -1.574 0.669 0.00 0.00 +0.024 A ATOM 24 C LIG 1 4.529 -1.431 0.517 0.00 0.00 +0.013 A ATOM 25 C LIG 1 5.103 -0.171 0.319 0.00 0.00 +0.017 A ATOM 26 C LIG 1 4.250 0.937 0.270 0.00 0.00 +0.013 A ATOM 27 C LIG 1 2.866 0.788 0.424 0.00 0.00 +0.024 A BRANCH 25 28 ATOM 28 C LIG 1 6.547 0.031 0.158 0.00 0.00 +0.139 A ATOM 29 N LIG 1 7.503 -0.928 0.399 0.00 0.00 -0.338 N ATOM 30 H LIG 1 7.322 -1.867 0.718 0.00 0.00 +0.167 HD ATOM 31 C LIG 1 8.743 -0.397 0.150 0.00 0.00 +0.067 A ATOM 32 C LIG 1 8.489 0.921 -0.221 0.00 0.00 +0.102 A ATOM 33 C LIG 1 9.579 1.749 -0.543 0.00 0.00 +0.064 A ATOM 34 C LIG 1 10.882 1.220 -0.481 0.00 0.00 +0.015 A ATOM 35 C LIG 1 11.096 -0.107 -0.104 0.00 0.00 +0.003 A ATOM 36 C LIG 1 10.026 -0.947 0.223 0.00 0.00 +0.028 A ATOM 37 N LIG 1 7.132 1.152 -0.224 0.00 0.00 -0.227 NA BRANCH 33 38 ATOM 38 C LIG 1 9.365 3.158 -0.924 0.00 0.00 +0.244 C ATOM 39 O LIG 1 8.613 3.909 -0.320 0.00 0.00 -0.270 OA ATOM 40 N LIG 1 10.081 3.599 -2.007 0.00 0.00 -0.325 N ATOM 41 H LIG 1 9.819 4.514 -2.352 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 10.475 2.945 -2.669 0.00 0.00 +0.145 HD ENDBRANCH 33 38 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6