REMARK Name = BDB033542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.522 -1.087 2.118 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -0.044 -0.924 2.998 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -3.958 -0.142 1.248 0.00 0.00 +0.076 A ATOM 4 N LIG 1 -4.229 0.721 2.247 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -3.268 0.874 3.162 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.069 0.279 3.154 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -1.794 -0.529 2.116 0.00 0.00 +0.128 A ATOM 8 C LIG 1 -2.740 -0.792 1.148 0.00 0.00 +0.072 A BRANCH 3 14 ATOM 9 C LIG 1 -7.348 1.843 -1.836 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -6.718 0.598 -1.263 0.00 0.00 -0.045 A ATOM 11 C LIG 1 -7.150 -0.701 -1.622 0.00 0.00 -0.025 A ATOM 12 C LIG 1 -6.513 -1.798 -1.015 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -5.472 -1.622 -0.096 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.038 -0.344 0.270 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.683 0.755 -0.319 0.00 0.00 +0.013 A BRANCH 11 16 ATOM 16 C LIG 1 -8.313 -0.895 -2.593 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -8.422 -2.287 -3.227 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 N LIG 1 -9.552 -0.560 -1.915 0.00 0.00 -0.301 N ATOM 19 H LIG 1 -9.595 -0.623 -0.902 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -10.673 -0.098 -2.578 0.00 0.00 +0.302 C ATOM 21 O LIG 1 -10.706 0.009 -3.803 0.00 0.00 -0.265 OA BRANCH 20 22 ATOM 22 C LIG 1 -11.766 0.252 -1.694 0.00 0.00 +0.313 A ATOM 23 O LIG 1 -12.931 0.729 -2.214 0.00 0.00 -0.328 OA ATOM 24 N LIG 1 -13.768 0.995 -1.127 0.00 0.00 -0.060 NA ATOM 25 C LIG 1 -13.024 0.647 -0.066 0.00 0.00 +0.178 A ATOM 26 N LIG 1 -11.766 0.182 -0.376 0.00 0.00 -0.187 NA BRANCH 25 27 ATOM 27 C LIG 1 -13.495 0.776 1.362 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -15.011 1.041 1.450 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -12.755 1.944 2.042 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -13.193 -0.522 2.135 0.00 0.00 +0.019 C ENDBRANCH 25 27 ENDBRANCH 20 22 ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 3 14 ENDBRANCH 1 7 BRANCH 1 31 ATOM 31 C LIG 1 0.428 -1.383 1.148 0.00 0.00 +0.124 A ATOM 32 N LIG 1 1.634 -1.738 1.639 0.00 0.00 -0.240 NA ATOM 33 C LIG 1 2.636 -2.028 0.771 0.00 0.00 +0.116 A ATOM 34 C LIG 1 2.513 -1.985 -0.608 0.00 0.00 -0.028 A ATOM 35 C LIG 1 1.258 -1.617 -1.099 0.00 0.00 +0.008 A ATOM 36 C LIG 1 0.215 -1.317 -0.221 0.00 0.00 +0.044 A BRANCH 34 37 ATOM 37 C LIG 1 3.620 -2.294 -1.585 0.00 0.00 +0.052 C BRANCH 37 38 ATOM 38 C LIG 1 5.006 -2.705 -1.040 0.00 0.00 +0.089 C BRANCH 38 39 ATOM 39 N LIG 1 5.675 -1.713 -0.187 0.00 0.00 -0.299 NA ATOM 40 C LIG 1 6.065 -0.468 -0.880 0.00 0.00 +0.103 C ATOM 41 C LIG 1 7.577 -0.274 -1.157 0.00 0.00 +0.120 C ATOM 42 N LIG 1 8.379 -0.423 0.068 0.00 0.00 -0.327 N ATOM 43 C LIG 1 7.809 -1.287 1.116 0.00 0.00 +0.120 C ATOM 44 C LIG 1 6.829 -2.317 0.511 0.00 0.00 +0.103 C BRANCH 42 45 ATOM 45 C LIG 1 9.605 0.199 0.227 0.00 0.00 +0.030 A ATOM 46 C LIG 1 10.235 0.299 1.473 0.00 0.00 +0.025 A ATOM 47 C LIG 1 11.485 0.920 1.641 0.00 0.00 +0.025 A ATOM 48 C LIG 1 12.163 1.493 0.563 0.00 0.00 +0.038 A ATOM 49 C LIG 1 11.545 1.404 -0.688 0.00 0.00 +0.025 A ATOM 50 C LIG 1 10.301 0.767 -0.848 0.00 0.00 +0.025 A BRANCH 48 51 ATOM 51 N LIG 1 13.434 2.136 0.720 0.00 0.00 -0.255 N ATOM 52 C LIG 1 14.314 1.836 1.768 0.00 0.00 +0.313 C ATOM 53 O LIG 1 14.175 0.970 2.626 0.00 0.00 -0.252 OA ATOM 54 N LIG 1 15.483 2.564 1.766 0.00 0.00 -0.240 N ATOM 55 H LIG 1 16.125 2.311 2.504 0.00 0.00 +0.159 HD ATOM 56 C LIG 1 16.084 3.067 0.643 0.00 0.00 +0.222 C ATOM 57 O LIG 1 17.287 3.309 0.612 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 15.207 3.209 -0.568 0.00 0.00 +0.115 C ATOM 59 C LIG 1 13.767 3.289 -0.113 0.00 0.00 +0.124 C ENDBRANCH 48 51 ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 1 31 TORSDOF 12