REMARK Name = BDB048217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.070 -0.021 -0.025 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -1.170 0.448 -0.497 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -2.380 -0.059 0.030 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -2.303 -1.038 1.021 0.00 0.00 +0.048 A ATOM 5 N LIG 1 -3.588 -1.372 1.372 0.00 0.00 -0.354 N ATOM 6 H LIG 1 -3.828 -2.059 2.072 0.00 0.00 +0.166 HD ATOM 7 C LIG 1 -4.499 -0.650 0.642 0.00 0.00 +0.052 A ATOM 8 C LIG 1 -5.902 -0.666 0.662 0.00 0.00 -0.020 A ATOM 9 C LIG 1 -6.854 -1.458 1.517 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -8.161 -1.307 0.727 0.00 0.00 +0.009 C ATOM 11 C LIG 1 -8.087 0.047 0.004 0.00 0.00 +0.036 C ATOM 12 C LIG 1 -6.614 0.189 -0.192 0.00 0.00 -0.029 A ATOM 13 C LIG 1 -5.922 1.031 -1.022 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -6.386 2.027 -1.984 0.00 0.00 +0.260 A ATOM 15 O LIG 1 -7.543 2.302 -2.225 0.00 0.00 -0.267 OA ATOM 16 N LIG 1 -5.268 2.571 -2.534 0.00 0.00 -0.289 N ATOM 17 H LIG 1 -5.285 3.299 -3.230 0.00 0.00 +0.172 HD ATOM 18 C LIG 1 -4.122 2.042 -2.022 0.00 0.00 +0.260 A ATOM 19 O LIG 1 -2.989 2.357 -2.325 0.00 0.00 -0.267 OA ATOM 20 C LIG 1 -4.530 1.037 -1.042 0.00 0.00 +0.062 A ATOM 21 C LIG 1 -1.089 -1.532 1.509 0.00 0.00 +0.027 A ATOM 22 C LIG 1 -3.769 0.196 -0.213 0.00 0.00 +0.021 A ATOM 23 C LIG 1 0.090 -1.007 0.968 0.00 0.00 +0.012 A ENDROOT BRANCH 1 27 ATOM 24 C LIG 1 3.527 0.423 -0.923 0.00 0.00 +0.100 A ATOM 25 S LIG 1 3.126 1.933 -1.641 0.00 0.00 -0.078 S ATOM 26 C LIG 1 1.490 1.707 -1.182 0.00 0.00 +0.075 A ATOM 27 C LIG 1 1.335 0.489 -0.549 0.00 0.00 +0.078 A ATOM 28 N LIG 1 2.508 -0.246 -0.424 0.00 0.00 -0.242 NA BRANCH 24 29 ATOM 29 C LIG 1 4.915 -0.109 -0.980 0.00 0.00 +0.229 C BRANCH 29 30 ATOM 30 S LIG 1 5.877 0.641 0.328 0.00 0.00 -0.020 S ATOM 31 O LIG 1 5.257 0.339 1.607 0.00 0.00 -0.173 OA ATOM 32 O LIG 1 6.138 2.022 -0.043 0.00 0.00 -0.173 OA BRANCH 30 34 ATOM 33 C LIG 1 7.306 -1.714 0.651 0.00 0.00 +0.035 C ATOM 34 C LIG 1 7.488 -0.231 0.298 0.00 0.00 +0.080 C ATOM 35 C LIG 1 8.402 0.423 1.349 0.00 0.00 +0.035 C ATOM 36 C LIG 1 8.142 -0.102 -1.085 0.00 0.00 +0.035 C ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 1 27 TORSDOF 4