REMARK Name = BDB004417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.029 0.860 0.009 0.00 0.00 +0.232 C ATOM 2 N LIG 1 -0.742 0.034 -0.780 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -0.736 -0.955 -0.539 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.156 2.073 0.111 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.040 0.491 -1.273 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.114 -0.412 -0.631 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.345 0.188 -0.467 0.00 0.00 -0.310 N ATOM 8 H LIG 1 -4.376 1.198 -0.520 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -2.876 -1.582 -0.327 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.362 -0.425 0.364 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 -5.338 0.178 1.747 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -4.320 -0.169 2.651 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.239 0.433 3.910 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -5.187 1.387 4.282 0.00 0.00 +0.014 A ATOM 15 C LIG 1 -6.222 1.723 3.401 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -6.294 1.124 2.139 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 -5.113 2.050 5.609 0.00 0.00 +0.116 C ATOM 18 N LIG 1 -3.994 2.341 6.195 0.00 0.00 -0.285 NA ATOM 19 H LIG 1 -3.190 2.100 5.602 0.00 0.00 +0.188 HD BRANCH 17 20 ATOM 20 N LIG 1 -6.257 2.386 6.276 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -6.016 2.693 7.215 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 -6.954 1.652 6.293 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.122 0.490 -2.804 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -1.842 -0.872 -3.458 0.00 0.00 +0.006 C BRANCH 24 25 ATOM 25 C LIG 1 -1.866 -0.807 -4.997 0.00 0.00 -0.009 C ATOM 26 C LIG 1 -3.252 -0.416 -5.551 0.00 0.00 +0.018 C ATOM 27 C LIG 1 -3.587 -1.104 -6.879 0.00 0.00 +0.081 C ATOM 28 N LIG 1 -2.413 -1.204 -7.740 0.00 0.00 -0.316 NA ATOM 29 H LIG 1 -2.032 -0.268 -7.885 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -1.375 -2.053 -7.145 0.00 0.00 +0.081 C ATOM 31 C LIG 1 -1.411 -2.134 -5.613 0.00 0.00 +0.018 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 1.173 0.154 0.760 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 N LIG 1 1.228 0.723 2.136 0.00 0.00 -0.182 NA ATOM 34 H LIG 1 1.179 1.751 2.126 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 S LIG 1 0.058 0.152 3.221 0.00 0.00 +0.034 S ATOM 36 O LIG 1 -0.964 -0.511 2.441 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 -0.246 1.276 4.081 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 1.009 -1.067 4.141 0.00 0.00 +0.220 C BRANCH 38 39 ATOM 39 C LIG 1 0.119 -1.690 5.183 0.00 0.00 -0.025 A ATOM 40 C LIG 1 0.078 -1.167 6.484 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -0.756 -1.735 7.448 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -1.564 -2.822 7.121 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -1.539 -3.344 5.830 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -0.702 -2.781 4.864 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 2.502 0.420 0.042 0.00 0.00 +0.030 C BRANCH 45 46 ATOM 46 C LIG 1 3.615 -0.501 0.560 0.00 0.00 +0.006 C BRANCH 46 54 ATOM 47 C LIG 1 8.142 2.977 -4.527 0.00 0.00 +0.129 C ATOM 48 N LIG 1 7.634 1.944 -3.656 0.00 0.00 -0.302 N ATOM 49 H LIG 1 7.967 1.016 -3.859 0.00 0.00 +0.150 HD ATOM 50 C LIG 1 7.509 2.196 -2.310 0.00 0.00 +0.302 C ATOM 51 N LIG 1 7.057 1.127 -1.555 0.00 0.00 -0.286 N ATOM 52 C LIG 1 6.495 -0.121 -2.076 0.00 0.00 +0.109 C ATOM 53 C LIG 1 5.072 -0.341 -1.556 0.00 0.00 +0.022 C ATOM 54 C LIG 1 5.019 -0.251 -0.021 0.00 0.00 -0.008 C ATOM 55 C LIG 1 5.619 1.086 0.446 0.00 0.00 +0.022 C ATOM 56 C LIG 1 7.036 1.259 -0.101 0.00 0.00 +0.109 C ATOM 57 O LIG 1 7.796 3.291 -1.828 0.00 0.00 -0.253 OA ENDBRANCH 46 54 ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 1 32 TORSDOF 17