REMARK Name = BDB020142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.404 0.983 -0.980 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.736 2.131 -1.620 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -1.764 2.855 -1.124 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -2.465 2.469 0.018 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -2.132 1.273 0.668 0.00 0.00 -0.023 A ATOM 6 C LIG 1 -1.067 0.525 0.154 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.068 4.102 -1.844 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.315 4.346 -2.472 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -4.418 3.322 -2.489 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -3.542 5.584 -3.100 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -2.543 6.549 -3.137 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -2.778 7.719 -3.745 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -1.306 6.315 -2.559 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -1.071 5.098 -1.919 0.00 0.00 +0.013 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.496 -0.529 -0.703 0.00 0.00 -0.302 N ATOM 16 H LIG 1 1.383 -0.473 0.303 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.727 0.199 -1.582 0.00 0.00 +0.263 C ATOM 18 O LIG 1 0.945 0.218 -2.790 0.00 0.00 -0.269 OA BRANCH 15 19 ATOM 19 C LIG 1 2.596 -1.375 -1.130 0.00 0.00 +0.125 C BRANCH 19 23 ATOM 20 C LIG 1 7.336 -2.075 0.463 0.00 0.00 +0.044 C ATOM 21 C LIG 1 5.882 -1.848 0.746 0.00 0.00 -0.047 A ATOM 22 C LIG 1 4.962 -1.731 -0.300 0.00 0.00 +0.028 A ATOM 23 C LIG 1 3.620 -1.489 -0.004 0.00 0.00 +0.062 A ATOM 24 N LIG 1 3.169 -1.345 1.276 0.00 0.00 -0.258 NA ATOM 25 C LIG 1 4.079 -1.452 2.267 0.00 0.00 +0.111 A ATOM 26 C LIG 1 5.427 -1.693 2.055 0.00 0.00 +0.023 A ENDBRANCH 19 23 BRANCH 19 27 ATOM 27 C LIG 1 2.020 -2.701 -1.579 0.00 0.00 +0.015 C ATOM 28 C LIG 1 1.248 -3.591 -0.627 0.00 0.00 +0.006 C ATOM 29 C LIG 1 2.552 -4.069 -1.202 0.00 0.00 +0.006 C ENDBRANCH 19 27 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -2.881 0.859 1.917 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 N LIG 1 -3.079 -0.573 2.002 0.00 0.00 -0.313 N ATOM 32 C LIG 1 -2.276 -1.468 2.720 0.00 0.00 +0.204 A ATOM 33 N LIG 1 -1.253 -1.243 3.462 0.00 0.00 -0.268 NA ATOM 34 H LIG 1 -1.062 -0.244 3.508 0.00 0.00 +0.190 HD ATOM 35 N LIG 1 -2.815 -2.723 2.425 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -2.199 -3.960 2.837 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -3.863 -2.591 1.528 0.00 0.00 +0.106 A ATOM 38 C LIG 1 -4.031 -1.286 1.277 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 7