REMARK Name = BDB034126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.454 1.224 1.408 0.00 0.00 -0.002 A ATOM 2 C LIG 1 3.177 1.371 2.783 0.00 0.00 +0.124 A ATOM 3 C LIG 1 2.006 2.008 3.210 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.063 2.447 2.281 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.290 2.246 0.919 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.487 1.665 0.485 0.00 0.00 +0.020 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.318 2.722 -0.093 0.00 0.00 +0.247 C ATOM 8 N LIG 1 -1.042 2.422 0.077 0.00 0.00 -0.297 N ATOM 9 C LIG 1 -1.476 1.154 0.670 0.00 0.00 +0.111 C ATOM 10 C LIG 1 -2.891 1.245 1.222 0.00 0.00 +0.063 C ATOM 11 C LIG 1 -3.863 1.752 0.152 0.00 0.00 +0.176 C ATOM 12 C LIG 1 -3.374 3.096 -0.388 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -1.951 2.990 -0.916 0.00 0.00 +0.111 C ATOM 14 O LIG 1 0.749 3.384 -1.034 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 O LIG 1 -5.160 1.973 0.731 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.940 0.849 0.787 0.00 0.00 +0.124 A ATOM 17 C LIG 1 -6.348 0.166 -0.365 0.00 0.00 +0.068 A ATOM 18 C LIG 1 -7.180 -0.963 -0.290 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -7.580 -1.374 0.994 0.00 0.00 +0.043 A ATOM 20 C LIG 1 -7.200 -0.668 2.139 0.00 0.00 +0.046 A ATOM 21 CL LIG 1 -7.732 -1.202 3.687 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 -6.390 0.454 2.040 0.00 0.00 +0.065 A BRANCH 18 23 ATOM 23 N LIG 1 -7.583 -1.700 -1.415 0.00 0.00 -0.327 N ATOM 24 C LIG 1 -6.896 -1.457 -2.700 0.00 0.00 +0.120 C ATOM 25 C LIG 1 -7.297 -2.519 -3.748 0.00 0.00 +0.100 C ATOM 26 N LIG 1 -8.756 -2.612 -3.960 0.00 0.00 -0.313 NA ATOM 27 H LIG 1 -9.087 -1.706 -4.291 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 -9.395 -2.887 -2.658 0.00 0.00 +0.100 C ATOM 29 C LIG 1 -9.053 -1.851 -1.560 0.00 0.00 +0.120 C ENDBRANCH 18 23 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 1 33 ATOM 30 C LIG 1 5.046 0.051 -2.032 0.00 0.00 -0.006 C ATOM 31 C LIG 1 6.152 0.748 -1.215 0.00 0.00 +0.004 C ATOM 32 C LIG 1 5.555 1.498 -0.025 0.00 0.00 +0.008 C ATOM 33 C LIG 1 4.754 0.586 0.923 0.00 0.00 +0.023 C ATOM 34 C LIG 1 4.529 -0.826 0.355 0.00 0.00 +0.008 C ATOM 35 C LIG 1 4.192 -0.881 -1.135 0.00 0.00 +0.004 C BRANCH 30 37 ATOM 36 C LIG 1 4.356 -1.188 -4.157 0.00 0.00 +0.011 C ATOM 37 C LIG 1 5.554 -0.633 -3.354 0.00 0.00 -0.035 C ATOM 38 C LIG 1 6.542 -1.783 -3.077 0.00 0.00 +0.011 C ATOM 39 C LIG 1 6.267 0.397 -4.258 0.00 0.00 +0.011 C ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 2 40 ATOM 40 O LIG 1 4.128 0.940 3.670 0.00 0.00 -0.487 OA BRANCH 40 41 ATOM 41 C LIG 1 3.653 0.153 4.774 0.00 0.00 +0.188 C ATOM 42 C LIG 1 4.853 -0.110 5.704 0.00 0.00 +0.125 C ATOM 43 N LIG 1 5.104 -1.560 5.679 0.00 0.00 -0.312 NA ATOM 44 H LIG 1 6.105 -1.748 5.708 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 4.526 -2.038 4.426 0.00 0.00 +0.084 C ATOM 46 C LIG 1 3.237 -1.246 4.325 0.00 0.00 +0.061 C ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 8