REMARK Name = BDB057289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.150 1.242 -0.939 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.040 2.057 -0.995 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.316 1.809 -0.491 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -1.949 3.204 -0.496 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -1.302 3.867 -1.707 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.125 3.345 -1.664 0.00 0.00 +0.109 C ATOM 7 O LIG 1 2.217 1.598 -1.449 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.097 0.821 -1.390 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -3.410 0.641 -1.037 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.807 1.100 -0.222 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.575 0.182 -2.300 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -4.270 -0.346 -1.684 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 -5.730 0.089 -1.478 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -6.066 0.974 -0.693 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -6.670 -0.576 -2.213 0.00 0.00 -0.328 N ATOM 16 H LIG 1 -6.427 -1.103 -3.041 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -7.619 -0.227 -2.149 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 -4.016 -1.782 -1.187 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -3.983 -1.929 0.320 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -2.755 -2.004 0.993 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -2.709 -2.118 2.383 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.892 -2.157 3.116 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.119 -2.086 2.459 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.166 -1.976 1.068 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 1.058 -0.101 -0.177 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 1.933 -2.021 -1.608 0.00 0.00 +0.230 C ATOM 27 N LIG 1 2.086 -1.007 -0.707 0.00 0.00 -0.302 N ATOM 28 H LIG 1 3.003 -0.573 -0.803 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 2.922 -2.403 -2.241 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 0.570 -2.737 -1.733 0.00 0.00 +0.137 C ATOM 31 C LIG 1 0.418 -3.704 -0.562 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 0.237 -2.632 -4.132 0.00 0.00 +0.101 C ATOM 33 N LIG 1 0.499 -3.512 -2.995 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 1.427 -3.930 -3.133 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 1.203 0.092 1.344 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 2.539 0.613 1.823 0.00 0.00 -0.045 A ATOM 37 C LIG 1 3.573 -0.275 2.145 0.00 0.00 +0.004 A ATOM 38 C LIG 1 4.807 0.203 2.592 0.00 0.00 +0.005 A ATOM 39 C LIG 1 5.030 1.579 2.730 0.00 0.00 -0.024 A ATOM 40 C LIG 1 4.000 2.467 2.395 0.00 0.00 +0.005 A ATOM 41 C LIG 1 2.766 1.989 1.947 0.00 0.00 +0.004 A BRANCH 39 42 ATOM 42 C LIG 1 6.357 2.094 3.219 0.00 0.00 +0.233 C BRANCH 42 43 ATOM 43 S LIG 1 7.455 2.336 1.820 0.00 0.00 +0.084 S ATOM 44 O LIG 1 7.015 3.450 1.008 0.00 0.00 -0.147 OA ATOM 45 O LIG 1 7.862 1.069 1.259 0.00 0.00 -0.147 OA BRANCH 43 46 ATOM 46 O LIG 1 8.723 2.913 2.643 0.00 0.00 -0.254 OA ATOM 47 H LIG 1 9.041 3.711 2.168 0.00 0.00 +0.244 HD ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 14