REMARK Name = BDB004816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.134 0.544 -1.341 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.118 1.285 -0.863 0.00 0.00 -0.030 C ATOM 3 C LIG 1 1.399 0.620 -1.089 0.00 0.00 +0.024 C ATOM 4 C LIG 1 2.554 1.043 -0.542 0.00 0.00 +0.011 C ATOM 5 C LIG 1 2.592 2.293 0.308 0.00 0.00 +0.055 C ATOM 6 C LIG 1 1.358 3.200 0.171 0.00 0.00 +0.033 C ATOM 7 C LIG 1 0.114 2.507 -0.298 0.00 0.00 -0.021 C BRANCH 4 8 ATOM 8 N LIG 1 3.709 0.312 -0.765 0.00 0.00 -0.285 N ATOM 9 H LIG 1 3.617 -0.477 -1.398 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.954 0.502 -0.184 0.00 0.00 +0.251 C ATOM 11 O LIG 1 5.216 1.359 0.655 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 6.047 -0.426 -0.605 0.00 0.00 +0.075 A ATOM 13 C LIG 1 5.859 -1.460 -1.523 0.00 0.00 +0.170 A ATOM 14 F LIG 1 4.658 -1.680 -2.083 0.00 0.00 -0.202 F ATOM 15 C LIG 1 6.919 -2.291 -1.874 0.00 0.00 +0.159 A ATOM 16 F LIG 1 6.727 -3.277 -2.760 0.00 0.00 -0.202 F ATOM 17 C LIG 1 8.182 -2.114 -1.319 0.00 0.00 +0.041 A ATOM 18 C LIG 1 8.387 -1.088 -0.400 0.00 0.00 +0.004 A ATOM 19 C LIG 1 7.325 -0.250 -0.044 0.00 0.00 +0.016 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 -1.387 -0.632 -0.489 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -0.566 -1.231 -0.474 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -1.823 -0.488 0.843 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -2.068 -1.648 1.613 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -2.463 -1.450 2.951 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -2.689 -2.596 3.742 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -2.538 -3.894 3.216 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -2.171 -4.078 1.893 0.00 0.00 +0.002 A ATOM 28 N LIG 1 -2.611 -0.200 3.441 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -2.386 0.826 2.614 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -1.941 -2.964 1.098 0.00 0.00 +0.013 A ATOM 31 N LIG 1 -2.011 0.739 1.341 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 -3.091 -2.530 5.182 0.00 0.00 +0.244 C ATOM 33 O LIG 1 -3.115 -3.531 5.890 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 -3.430 -1.318 5.707 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -3.270 -0.468 5.173 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -3.593 -1.255 6.701 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 -2.397 1.395 -1.611 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -3.516 0.567 -2.266 0.00 0.00 +0.086 C BRANCH 38 40 ATOM 39 C LIG 1 -5.454 1.805 -1.450 0.00 0.00 +0.104 C ATOM 40 N LIG 1 -4.752 1.286 -2.621 0.00 0.00 -0.308 NA ATOM 41 C LIG 1 -4.540 2.333 -3.615 0.00 0.00 +0.104 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 9