REMARK Name = BDB034098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.623 0.998 3.725 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -2.358 0.400 2.686 0.00 0.00 +0.247 C ATOM 3 N LIG 1 -1.070 0.316 2.150 0.00 0.00 -0.297 N ATOM 4 C LIG 1 0.020 0.942 2.893 0.00 0.00 +0.111 C ATOM 5 C LIG 1 1.337 0.196 2.705 0.00 0.00 +0.063 C ATOM 6 C LIG 1 1.654 -0.120 1.236 0.00 0.00 +0.176 C ATOM 7 C LIG 1 0.571 0.398 0.287 0.00 0.00 +0.063 C ATOM 8 C LIG 1 -0.806 -0.047 0.757 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -3.475 -0.260 1.969 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -4.616 0.493 1.662 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -5.714 -0.094 1.006 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -5.620 -1.453 0.661 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -4.504 -2.219 1.015 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -3.430 -1.624 1.673 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -6.961 0.726 0.714 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -7.694 1.139 2.007 0.00 0.00 +0.008 C ATOM 17 C LIG 1 -8.573 2.383 1.837 0.00 0.00 +0.001 C ATOM 18 C LIG 1 -9.089 2.530 0.412 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -7.949 2.661 -0.599 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -6.663 1.947 -0.170 0.00 0.00 +0.008 C ENDBRANCH 11 15 BRANCH 12 21 ATOM 21 O LIG 1 -6.652 -2.104 0.038 0.00 0.00 -0.487 OA BRANCH 21 22 ATOM 22 C LIG 1 -6.572 -1.961 -1.385 0.00 0.00 +0.188 C ATOM 23 C LIG 1 -7.984 -1.918 -1.989 0.00 0.00 +0.125 C ATOM 24 N LIG 1 -8.074 -3.003 -2.986 0.00 0.00 -0.312 NA ATOM 25 H LIG 1 -8.479 -3.819 -2.522 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -6.685 -3.321 -3.332 0.00 0.00 +0.084 C ATOM 27 C LIG 1 -5.947 -3.200 -2.016 0.00 0.00 +0.061 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 2 9 BRANCH 6 28 ATOM 28 O LIG 1 2.885 0.503 0.842 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 4.040 -0.220 0.970 0.00 0.00 +0.125 A ATOM 30 C LIG 1 5.109 0.233 0.186 0.00 0.00 +0.069 A ATOM 31 C LIG 1 6.360 -0.403 0.209 0.00 0.00 +0.036 A ATOM 32 C LIG 1 6.518 -1.514 1.042 0.00 0.00 +0.061 A ATOM 33 C LIG 1 5.461 -1.947 1.835 0.00 0.00 +0.129 A ATOM 34 F LIG 1 5.635 -3.005 2.639 0.00 0.00 -0.205 F ATOM 35 C LIG 1 4.225 -1.310 1.812 0.00 0.00 +0.084 A BRANCH 31 36 ATOM 36 N LIG 1 7.415 0.043 -0.611 0.00 0.00 -0.329 N ATOM 37 C LIG 1 7.628 1.371 -1.113 0.00 0.00 +0.113 C ATOM 38 C LIG 1 9.064 0.925 -1.478 0.00 0.00 +0.004 C ATOM 39 C LIG 1 10.154 1.941 -1.115 0.00 0.00 +0.025 C ATOM 40 C LIG 1 11.474 1.622 -1.827 0.00 0.00 +0.081 C ATOM 41 N LIG 1 11.611 0.198 -2.099 0.00 0.00 -0.316 NA ATOM 42 H LIG 1 12.540 -0.005 -2.465 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 10.601 -0.276 -3.050 0.00 0.00 +0.081 C ATOM 44 C LIG 1 9.241 0.419 -2.913 0.00 0.00 +0.025 C ATOM 45 C LIG 1 8.823 -0.191 -0.425 0.00 0.00 +0.113 C ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 7