REMARK Name = BDB058724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.822 0.223 0.601 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.296 -0.538 -0.624 0.00 0.00 +0.019 A ATOM 3 C LIG 1 -0.517 -1.432 -1.453 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.326 -1.843 -2.510 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.893 -2.720 -3.514 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.419 -3.189 -3.439 0.00 0.00 +0.043 A ATOM 7 C LIG 1 1.266 -2.793 -2.413 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.999 -4.266 -4.652 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.530 -1.207 -2.365 0.00 0.00 -0.350 N ATOM 10 H LIG 1 -3.304 -1.269 -3.016 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 0.812 -1.914 -1.421 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -2.565 -0.459 -1.212 0.00 0.00 +0.108 A BRANCH 12 13 ATOM 13 C LIG 1 -3.763 0.284 -0.882 0.00 0.00 +0.261 C ATOM 14 N LIG 1 -4.052 0.375 0.459 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.627 -0.301 1.075 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.508 0.730 -1.748 0.00 0.00 -0.269 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.264 1.031 0.920 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 C LIG 1 -5.160 2.570 0.864 0.00 0.00 +0.103 C BRANCH 18 19 ATOM 19 N LIG 1 -6.332 3.332 1.307 0.00 0.00 -0.297 NA ATOM 20 C LIG 1 -6.604 3.240 2.749 0.00 0.00 +0.112 C ATOM 21 C LIG 1 -8.014 3.756 3.075 0.00 0.00 +0.175 C ATOM 22 O LIG 1 -9.045 2.958 2.476 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 -8.648 2.350 1.240 0.00 0.00 +0.175 C ATOM 24 C LIG 1 -7.543 3.120 0.497 0.00 0.00 +0.112 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 27 ATOM 25 N LIG 1 -0.078 -1.857 1.751 0.00 0.00 -0.309 N ATOM 26 H LIG 1 -0.696 -2.320 1.094 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 0.211 -0.521 1.505 0.00 0.00 +0.239 C ATOM 28 O LIG 1 1.125 0.068 2.078 0.00 0.00 -0.273 OA BRANCH 25 30 ATOM 29 C LIG 1 2.154 -2.897 2.096 0.00 0.00 +0.031 C ATOM 30 C LIG 1 0.719 -2.741 2.621 0.00 0.00 +0.026 C ATOM 31 C LIG 1 0.740 -2.218 4.067 0.00 0.00 +0.031 C ATOM 32 C LIG 1 0.048 -4.127 2.625 0.00 0.00 +0.031 C ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 1 33 ATOM 33 N LIG 1 -0.457 1.618 0.292 0.00 0.00 -0.284 N ATOM 34 C LIG 1 -0.586 2.571 1.288 0.00 0.00 +0.329 C ATOM 35 O LIG 1 -0.325 3.762 1.189 0.00 0.00 -0.279 OA BRANCH 33 36 ATOM 36 C LIG 1 0.117 2.026 -0.992 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 C LIG 1 1.525 1.547 -1.250 0.00 0.00 -0.030 A ATOM 38 C LIG 1 2.525 1.635 -0.273 0.00 0.00 +0.009 A ATOM 39 C LIG 1 3.828 1.195 -0.533 0.00 0.00 +0.046 A ATOM 40 C LIG 1 4.159 0.683 -1.786 0.00 0.00 +0.121 A ATOM 41 C LIG 1 3.180 0.634 -2.779 0.00 0.00 +0.046 A ATOM 42 C LIG 1 1.878 1.068 -2.519 0.00 0.00 +0.009 A BRANCH 40 43 ATOM 43 O LIG 1 5.384 0.210 -2.167 0.00 0.00 -0.487 OA BRANCH 43 44 ATOM 44 C LIG 1 6.413 0.201 -1.173 0.00 0.00 +0.265 C BRANCH 44 45 ATOM 45 C LIG 1 7.706 -0.387 -1.710 0.00 0.00 +0.004 A ATOM 46 C LIG 1 8.836 -0.530 -0.883 0.00 0.00 +0.024 A ATOM 47 BR LIG 1 8.823 -0.006 0.945 0.00 0.00 -0.050 Br ATOM 48 C LIG 1 10.028 -1.069 -1.382 0.00 0.00 +0.015 A ATOM 49 C LIG 1 10.112 -1.472 -2.713 0.00 0.00 +0.001 A ATOM 50 C LIG 1 9.006 -1.336 -3.546 0.00 0.00 +0.000 A ATOM 51 C LIG 1 7.816 -0.798 -3.050 0.00 0.00 +0.008 A ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 13