REMARK Name = BDB048256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.886 -1.917 -0.795 0.00 0.00 -0.019 A ATOM 2 C LIG 1 1.872 -1.655 0.159 0.00 0.00 +0.051 A ATOM 3 C LIG 1 2.712 -0.551 0.006 0.00 0.00 +0.123 A ATOM 4 N LIG 1 2.607 0.262 -1.065 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 1.653 -0.008 -1.982 0.00 0.00 +0.113 A ATOM 6 C LIG 1 0.779 -1.075 -1.896 0.00 0.00 +0.028 A ENDROOT BRANCH 1 14 ATOM 7 N LIG 1 -5.018 -2.352 -0.124 0.00 0.00 -0.226 NA ATOM 8 C LIG 1 -3.787 -2.729 -0.238 0.00 0.00 +0.168 C ATOM 9 N LIG 1 -3.428 -4.052 -0.196 0.00 0.00 -0.249 N ATOM 10 C LIG 1 -4.413 -5.098 -0.015 0.00 0.00 +0.140 C ATOM 11 C LIG 1 -2.089 -4.342 -0.327 0.00 0.00 +0.259 C ATOM 12 O LIG 1 -1.578 -5.453 -0.308 0.00 0.00 -0.269 OA ATOM 13 C LIG 1 -1.313 -3.082 -0.499 0.00 0.00 +0.078 C ATOM 14 C LIG 1 0.021 -3.091 -0.634 0.00 0.00 +0.028 C ATOM 15 S LIG 1 -2.369 -1.727 -0.461 0.00 0.00 -0.049 S BRANCH 7 19 ATOM 16 C LIG 1 -6.045 1.734 -0.269 0.00 0.00 -0.047 A ATOM 17 C LIG 1 -6.019 0.965 -1.440 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -5.679 -0.390 -1.389 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -5.341 -0.990 -0.174 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.381 -0.229 0.997 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.721 1.125 0.950 0.00 0.00 +0.006 A BRANCH 16 23 ATOM 22 C LIG 1 -5.161 4.065 -0.536 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -6.394 3.199 -0.324 0.00 0.00 +0.032 C ENDBRANCH 16 23 ENDBRANCH 7 19 ENDBRANCH 1 14 BRANCH 3 24 ATOM 24 N LIG 1 3.692 -0.335 1.006 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.259 -0.401 1.920 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 4.774 0.571 1.006 0.00 0.00 +0.032 A ATOM 27 C LIG 1 5.389 1.026 -0.164 0.00 0.00 +0.024 A ATOM 28 C LIG 1 6.503 1.878 -0.121 0.00 0.00 +0.013 A ATOM 29 C LIG 1 7.050 2.280 1.103 0.00 0.00 +0.021 A ATOM 30 C LIG 1 6.462 1.793 2.277 0.00 0.00 +0.013 A ATOM 31 C LIG 1 5.349 0.943 2.228 0.00 0.00 +0.024 A BRANCH 29 32 ATOM 32 C LIG 1 8.205 3.169 1.196 0.00 0.00 +0.179 A ATOM 33 N LIG 1 8.822 3.794 0.146 0.00 0.00 -0.239 N ATOM 34 H LIG 1 8.609 3.767 -0.841 0.00 0.00 +0.192 HD ATOM 35 N LIG 1 9.847 4.540 0.576 0.00 0.00 -0.046 NA ATOM 36 N LIG 1 9.860 4.377 1.890 0.00 0.00 -0.023 NA ATOM 37 N LIG 1 8.851 3.535 2.289 0.00 0.00 -0.108 NA ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 3 24 TORSDOF 6