REMARK Name = BDB041178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.347 -0.097 -0.066 0.00 0.00 -0.297 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.599 -0.475 -0.597 0.00 0.00 +0.168 A ATOM 3 C LIG 1 -1.685 -1.450 -1.603 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -2.962 -1.744 -2.042 0.00 0.00 +0.162 A ATOM 5 N LIG 1 -4.083 -1.170 -1.563 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 -3.904 -0.257 -0.596 0.00 0.00 +0.169 A ATOM 7 N LIG 1 -2.711 0.092 -0.085 0.00 0.00 -0.209 NA BRANCH 6 8 ATOM 8 C LIG 1 -5.085 0.368 -0.026 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -5.423 0.236 1.322 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -6.530 0.836 1.839 0.00 0.00 -0.239 NA ATOM 11 C LIG 1 -7.290 1.553 1.006 0.00 0.00 +0.225 A ATOM 12 N LIG 1 -7.061 1.743 -0.293 0.00 0.00 -0.201 NA ATOM 13 C LIG 1 -5.956 1.143 -0.781 0.00 0.00 +0.229 A BRANCH 9 14 ATOM 14 C LIG 1 -4.581 -0.575 2.292 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -5.246 -1.461 3.322 0.00 0.00 +0.010 C ATOM 16 C LIG 1 -4.519 -2.082 2.169 0.00 0.00 +0.010 C ENDBRANCH 9 14 BRANCH 13 17 ATOM 17 O LIG 1 -5.643 1.345 -2.116 0.00 0.00 -0.479 OA ATOM 18 C LIG 1 -6.621 2.091 -2.831 0.00 0.00 +0.279 C ENDBRANCH 13 17 ENDBRANCH 6 8 BRANCH 3 19 ATOM 19 O LIG 1 -0.537 -2.050 -2.042 0.00 0.00 -0.490 OA ATOM 20 C LIG 1 -0.669 -3.085 -3.009 0.00 0.00 +0.277 C ENDBRANCH 3 19 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -0.397 0.478 1.288 0.00 0.00 +0.196 C BRANCH 21 23 ATOM 22 C LIG 1 -1.068 3.068 1.379 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -0.764 1.907 1.334 0.00 0.00 -0.086 C ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.509 0.597 -1.040 0.00 0.00 +0.142 C BRANCH 24 25 ATOM 25 C LIG 1 1.969 0.510 -0.643 0.00 0.00 -0.030 A ATOM 26 C LIG 1 2.698 1.664 -0.332 0.00 0.00 +0.006 A ATOM 27 C LIG 1 4.043 1.573 0.038 0.00 0.00 +0.012 A ATOM 28 C LIG 1 4.688 0.331 0.092 0.00 0.00 +0.017 A ATOM 29 C LIG 1 3.954 -0.825 -0.199 0.00 0.00 +0.012 A ATOM 30 C LIG 1 2.609 -0.736 -0.570 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 6.098 0.273 0.487 0.00 0.00 +0.141 A ATOM 32 N LIG 1 7.097 -0.398 -0.186 0.00 0.00 -0.333 N ATOM 33 C LIG 1 6.978 -1.111 -1.436 0.00 0.00 +0.150 C ATOM 34 C LIG 1 8.270 -0.221 0.498 0.00 0.00 +0.119 A ATOM 35 C LIG 1 7.963 0.598 1.569 0.00 0.00 +0.162 A ATOM 36 N LIG 1 6.611 0.906 1.528 0.00 0.00 -0.224 NA BRANCH 35 37 ATOM 37 C LIG 1 8.875 1.125 2.639 0.00 0.00 +0.436 C ATOM 38 F LIG 1 8.530 0.684 3.877 0.00 0.00 -0.164 F ATOM 39 F LIG 1 10.166 0.736 2.439 0.00 0.00 -0.164 F ATOM 40 F LIG 1 8.889 2.483 2.687 0.00 0.00 -0.164 F ENDBRANCH 35 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11