REMARK Name = BDB054855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.316 1.268 -0.357 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.334 2.446 -0.597 0.00 0.00 -0.263 N ATOM 3 H LIG 1 0.070 3.365 -0.722 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 -1.667 2.335 -0.670 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -1.910 1.028 -0.463 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -0.685 0.329 -0.266 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.277 0.489 -0.461 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.529 -0.860 -0.175 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -4.836 -1.361 -0.176 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -5.922 -0.525 -0.468 0.00 0.00 -0.032 A ATOM 11 C LIG 1 -5.678 0.824 -0.747 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -4.370 1.322 -0.745 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 -7.327 -1.073 -0.451 0.00 0.00 +0.141 C BRANCH 13 14 ATOM 14 N LIG 1 -7.749 -1.371 0.911 0.00 0.00 -0.186 NA ATOM 15 H LIG 1 -7.524 -0.702 1.644 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 S LIG 1 -9.135 -2.266 1.163 0.00 0.00 +0.059 S ATOM 17 O LIG 1 -9.377 -2.269 2.589 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -9.020 -3.492 0.405 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 C LIG 1 -10.389 -1.262 0.406 0.00 0.00 +0.105 A ATOM 20 C LIG 1 -10.868 -0.139 1.090 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -11.855 0.651 0.501 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -12.363 0.314 -0.755 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -11.892 -0.816 -1.426 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -10.905 -1.612 -0.845 0.00 0.00 +0.028 A ENDBRANCH 16 19 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 25 C LIG 1 2.355 0.016 0.044 0.00 0.00 +0.249 C ATOM 26 N LIG 1 1.692 1.195 -0.259 0.00 0.00 -0.267 N ATOM 27 H LIG 1 2.231 2.047 -0.343 0.00 0.00 +0.157 HD ATOM 28 O LIG 1 1.841 -1.064 0.309 0.00 0.00 -0.270 OA BRANCH 25 32 ATOM 29 C LIG 1 6.681 0.282 0.213 0.00 0.00 +0.030 A ATOM 30 C LIG 1 5.942 1.006 -0.739 0.00 0.00 +0.024 A ATOM 31 C LIG 1 4.544 0.933 -0.814 0.00 0.00 +0.015 A ATOM 32 C LIG 1 3.840 0.126 0.080 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.545 -0.621 1.021 0.00 0.00 +0.015 A ATOM 34 C LIG 1 5.942 -0.534 1.086 0.00 0.00 +0.024 A BRANCH 29 39 ATOM 35 C LIG 1 12.100 -0.452 0.643 0.00 0.00 +0.105 C ATOM 36 N LIG 1 11.053 0.540 0.408 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 10.165 0.691 1.579 0.00 0.00 +0.103 C ATOM 38 C LIG 1 8.803 -0.038 1.490 0.00 0.00 +0.120 C ATOM 39 N LIG 1 8.060 0.367 0.284 0.00 0.00 -0.327 N ATOM 40 C LIG 1 8.871 0.827 -0.857 0.00 0.00 +0.120 C ATOM 41 C LIG 1 10.286 0.205 -0.811 0.00 0.00 +0.103 C ENDBRANCH 29 39 ENDBRANCH 25 32 ENDBRANCH 1 26 TORSDOF 8