REMARK Name = BDB054041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.172 0.303 2.549 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -0.418 0.099 1.289 0.00 0.00 +0.033 A ATOM 3 C LIG 1 0.417 -0.000 0.161 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.824 0.088 0.241 0.00 0.00 -0.023 A ATOM 5 C LIG 1 2.677 -0.032 -1.041 0.00 0.00 +0.032 C ATOM 6 C LIG 1 4.144 0.088 -0.707 0.00 0.00 +0.038 A ATOM 7 C LIG 1 4.694 0.281 0.544 0.00 0.00 +0.051 A ATOM 8 C LIG 1 3.873 0.393 1.732 0.00 0.00 +0.196 C ATOM 9 O LIG 1 4.342 0.567 2.851 0.00 0.00 -0.287 OA ATOM 10 C LIG 1 6.109 0.335 0.391 0.00 0.00 +0.011 A ATOM 11 C LIG 1 6.382 0.171 -0.968 0.00 0.00 +0.049 A ATOM 12 C LIG 1 7.685 0.172 -1.484 0.00 0.00 +0.045 A ATOM 13 C LIG 1 8.745 0.346 -0.581 0.00 0.00 +0.054 A ATOM 14 C LIG 1 8.500 0.512 0.784 0.00 0.00 +0.019 A ATOM 15 C LIG 1 7.190 0.508 1.280 0.00 0.00 +0.012 A ATOM 16 N LIG 1 5.173 0.023 -1.613 0.00 0.00 -0.357 N ATOM 17 H LIG 1 5.072 -0.114 -2.610 0.00 0.00 +0.166 HD ATOM 18 C LIG 1 2.428 -1.406 -1.701 0.00 0.00 +0.022 C ATOM 19 C LIG 1 2.296 1.097 -2.023 0.00 0.00 +0.022 C ATOM 20 C LIG 1 2.394 0.286 1.518 0.00 0.00 +0.027 A ATOM 21 C LIG 1 1.571 0.389 2.650 0.00 0.00 +0.017 A ENDROOT BRANCH 2 22 ATOM 22 N LIG 1 -1.812 0.018 1.172 0.00 0.00 -0.330 N ATOM 23 C LIG 1 -2.437 1.284 0.771 0.00 0.00 +0.106 C ATOM 24 C LIG 1 -3.923 1.051 0.516 0.00 0.00 +0.038 C ATOM 25 C LIG 1 -4.130 0.134 -0.712 0.00 0.00 +0.060 C ATOM 26 C LIG 1 -3.007 -0.933 -0.783 0.00 0.00 +0.038 C ATOM 27 C LIG 1 -2.357 -1.208 0.570 0.00 0.00 +0.106 C BRANCH 25 28 ATOM 28 N LIG 1 -5.478 -0.483 -0.766 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -6.576 0.438 -0.394 0.00 0.00 +0.113 C ATOM 30 C LIG 1 -7.944 -0.092 -0.851 0.00 0.00 +0.175 C ATOM 31 O LIG 1 -8.060 -0.174 -2.277 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 -6.799 -0.358 -2.929 0.00 0.00 +0.175 C ATOM 33 C LIG 1 -5.777 -1.125 -2.072 0.00 0.00 +0.113 C ENDBRANCH 25 28 ENDBRANCH 2 22 BRANCH 1 35 ATOM 34 C LIG 1 -0.939 -1.002 4.389 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -0.651 0.379 3.816 0.00 0.00 +0.033 C ENDBRANCH 1 35 BRANCH 13 36 ATOM 36 C LIG 1 10.093 0.353 -1.070 0.00 0.00 +0.099 C ATOM 37 N LIG 1 11.181 0.357 -1.474 0.00 0.00 -0.191 NA ENDBRANCH 13 36 TORSDOF 4