REMARK Name = BDB025864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.390 -0.731 0.199 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.697 0.370 -0.371 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.706 0.410 -0.371 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.470 -0.602 0.234 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.769 -1.650 0.840 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.432 -2.638 1.462 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.625 -1.715 0.829 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.001 -3.513 -1.648 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.046 -2.433 -1.344 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.947 -2.827 -0.229 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.242 -2.147 -0.360 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.366 -2.561 1.113 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.592 -3.786 1.613 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.581 -1.229 1.289 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.783 -0.810 0.127 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.386 -1.039 -1.199 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.942 -0.546 0.240 0.00 0.00 +0.003 A ATOM 18 C LIG 1 3.638 0.623 0.562 0.00 0.00 +0.123 A ATOM 19 N LIG 1 4.989 0.747 0.586 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 5.701 -0.351 0.271 0.00 0.00 +0.215 A ATOM 21 C LIG 1 5.123 -1.564 -0.064 0.00 0.00 +0.068 A ATOM 22 C LIG 1 3.732 -1.657 -0.079 0.00 0.00 +0.015 A BRANCH 20 23 ATOM 23 O LIG 1 7.080 -0.316 0.273 0.00 0.00 -0.476 OA BRANCH 23 24 ATOM 24 C LIG 1 7.651 0.946 0.624 0.00 0.00 +0.234 C BRANCH 24 25 ATOM 25 C LIG 1 7.810 1.050 2.112 0.00 0.00 +0.027 C ATOM 26 C LIG 1 8.907 0.297 2.822 0.00 0.00 +0.007 C ATOM 27 C LIG 1 8.975 1.796 2.712 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.491 1.435 -0.860 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.484 1.281 -0.715 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.076 2.653 -1.351 0.00 0.00 +0.250 C ATOM 31 O LIG 1 0.074 3.051 -1.487 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.169 3.605 -1.660 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -3.200 3.327 -2.566 0.00 0.00 +0.056 A ATOM 34 CL LIG 1 -3.287 1.856 -3.463 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -4.195 4.281 -2.798 0.00 0.00 +0.059 A ATOM 36 C LIG 1 -4.145 5.503 -2.136 0.00 0.00 +0.125 A ATOM 37 F LIG 1 -5.101 6.412 -2.362 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -3.116 5.799 -1.249 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -2.121 4.851 -1.013 0.00 0.00 +0.017 A ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7