REMARK Name = BDB019517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.869 2.122 -2.008 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -0.906 0.826 -1.543 0.00 0.00 +0.075 A ATOM 3 C LIG 1 0.408 0.334 -1.635 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.636 -0.989 -1.178 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -0.426 -1.780 -0.704 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.732 -1.287 -0.627 0.00 0.00 +0.049 A ATOM 7 C LIG 1 1.211 1.373 -2.235 0.00 0.00 -0.023 A ATOM 8 C LIG 1 2.648 1.324 -2.624 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -1.964 0.037 -1.044 0.00 0.00 +0.054 A ATOM 10 C LIG 1 0.390 2.471 -2.407 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -2.803 -2.094 -0.128 0.00 0.00 -0.320 N ATOM 12 C LIG 1 -2.622 -3.004 0.925 0.00 0.00 +0.109 A ATOM 13 C LIG 1 -3.635 -3.754 1.402 0.00 0.00 +0.104 A ATOM 14 N LIG 1 -4.932 -3.675 0.872 0.00 0.00 -0.348 N ATOM 15 C LIG 1 -5.110 -2.775 -0.189 0.00 0.00 +0.104 A ATOM 16 C LIG 1 -4.098 -2.022 -0.664 0.00 0.00 +0.109 A BRANCH 14 17 ATOM 17 C LIG 1 -6.056 -4.495 1.368 0.00 0.00 +0.081 C ATOM 18 C LIG 1 -5.783 -5.983 1.149 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -6.352 -4.186 2.835 0.00 0.00 +0.030 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 20 ATOM 20 C LIG 1 1.981 -1.595 -1.147 0.00 0.00 +0.245 C ATOM 21 N LIG 1 2.925 -0.875 -0.453 0.00 0.00 -0.307 N ATOM 22 H LIG 1 2.598 -0.134 0.159 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 2.176 -2.696 -1.646 0.00 0.00 -0.270 OA BRANCH 21 24 ATOM 24 C LIG 1 4.226 -1.433 -0.157 0.00 0.00 +0.149 C BRANCH 24 25 ATOM 25 C LIG 1 5.222 -0.333 0.026 0.00 0.00 +0.075 A ATOM 26 C LIG 1 4.999 0.609 1.163 0.00 0.00 +0.257 A ATOM 27 O LIG 1 4.019 0.518 1.897 0.00 0.00 -0.267 OA ATOM 28 N LIG 1 5.933 1.601 1.337 0.00 0.00 -0.326 N ATOM 29 H LIG 1 5.757 2.233 2.109 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 7.019 1.802 0.518 0.00 0.00 +0.019 A ATOM 31 C LIG 1 7.904 2.969 0.826 0.00 0.00 +0.063 C ATOM 32 C LIG 1 7.220 0.963 -0.509 0.00 0.00 +0.067 A ATOM 33 C LIG 1 6.320 -0.148 -0.730 0.00 0.00 +0.132 A BRANCH 33 34 ATOM 34 O LIG 1 6.610 -0.930 -1.827 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 7.587 -1.924 -1.516 0.00 0.00 +0.277 C ENDBRANCH 33 34 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 4 20 BRANCH 1 36 ATOM 36 S LIG 1 -2.164 3.229 -1.915 0.00 0.00 +0.061 S ATOM 37 O LIG 1 -1.692 4.440 -2.562 0.00 0.00 -0.152 OA ATOM 38 O LIG 1 -3.305 2.504 -2.442 0.00 0.00 -0.152 OA BRANCH 36 39 ATOM 39 C LIG 1 -2.508 3.640 -0.156 0.00 0.00 +0.112 C ATOM 40 C LIG 1 -1.708 4.824 0.347 0.00 0.00 +0.034 C ATOM 41 C LIG 1 -1.356 3.428 0.800 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 C LIG 1 -3.957 3.418 0.164 0.00 0.00 +0.058 C BRANCH 42 44 ATOM 43 C LIG 1 -4.094 4.173 2.651 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -4.595 3.701 1.503 0.00 0.00 -0.032 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 10