REMARK Name = BDB038693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.261 0.998 0.521 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.960 0.484 0.534 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -0.935 1.185 -0.086 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.161 2.367 -0.704 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -2.413 2.887 -0.727 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.470 2.226 -0.110 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.387 0.705 -0.116 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.866 -0.501 0.377 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.285 -1.427 0.914 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.310 -0.517 0.111 0.00 0.00 +0.045 A ATOM 11 C LIG 1 2.642 0.661 -0.543 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.947 0.895 -0.907 0.00 0.00 +0.129 A ATOM 13 C LIG 1 4.922 -0.060 -0.615 0.00 0.00 +0.043 A ATOM 14 C LIG 1 4.580 -1.265 0.042 0.00 0.00 -0.030 A ATOM 15 F LIG 1 4.285 2.028 -1.534 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.246 -1.490 0.419 0.00 0.00 +0.018 A ATOM 17 C LIG 1 1.435 1.508 -0.731 0.00 0.00 +0.154 C BRANCH 14 18 ATOM 18 C LIG 1 5.648 -2.277 0.381 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 6.199 -2.000 1.702 0.00 0.00 -0.312 NA ATOM 20 H LIG 1 6.628 -1.071 1.697 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 7.177 -2.991 2.147 0.00 0.00 +0.086 C BRANCH 21 22 ATOM 22 C LIG 1 8.506 -3.023 1.387 0.00 0.00 +0.087 C BRANCH 22 23 ATOM 23 C LIG 1 9.293 -1.733 1.502 0.00 0.00 +0.342 C ATOM 24 F LIG 1 8.591 -0.702 0.971 0.00 0.00 -0.209 F ATOM 25 F LIG 1 9.515 -1.433 2.804 0.00 0.00 -0.209 F ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 -5.519 -0.159 0.422 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -4.375 0.258 1.145 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -4.314 -0.036 2.521 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -5.357 -0.704 3.170 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -6.492 -1.089 2.455 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -6.572 -0.813 1.088 0.00 0.00 +0.031 A BRANCH 26 34 ATOM 32 C LIG 1 -3.883 -1.462 -1.924 0.00 0.00 +0.152 C ATOM 33 N LIG 1 -4.931 -0.483 -2.020 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -5.674 0.080 -1.012 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -6.575 0.875 -1.560 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 -6.394 0.865 -2.923 0.00 0.00 -0.138 NA ATOM 37 C LIG 1 -5.404 0.045 -3.183 0.00 0.00 +0.225 A ENDBRANCH 26 34 BRANCH 30 38 ATOM 38 C LIG 1 -7.566 -1.766 3.119 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -8.430 -2.323 3.660 0.00 0.00 -0.191 NA ENDBRANCH 30 38 ENDBRANCH 1 27 BRANCH 5 40 ATOM 40 C LIG 1 -2.633 4.202 -1.435 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -3.595 4.287 -2.599 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.120 4.389 -2.845 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 10