REMARK Name = BDB058738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.887 1.369 0.981 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.566 -0.046 0.535 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.033 -0.767 -0.625 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.442 -2.032 -0.596 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.673 -3.011 -1.572 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.530 -2.685 -2.624 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.129 -1.435 -2.700 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -2.839 -3.853 -3.852 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.647 -2.086 0.520 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -0.121 -2.901 0.809 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -2.887 -0.471 -1.711 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.681 -0.895 1.201 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 0.069 -0.653 2.406 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -0.385 -0.227 3.454 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.370 -0.988 2.242 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.616 -1.023 1.295 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -4.348 1.395 1.146 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -4.152 0.939 2.031 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.252 1.891 0.456 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -3.348 2.648 -0.511 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -6.637 0.990 1.873 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -5.744 1.788 0.903 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -6.177 1.448 -0.532 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -5.943 3.287 1.176 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -0.802 2.303 0.636 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -0.680 3.430 1.428 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -1.331 3.666 2.437 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.192 2.296 -0.691 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 1.071 1.461 -0.739 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.202 0.429 -1.677 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.353 -0.362 -1.704 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.403 -0.127 -0.815 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.296 0.917 0.101 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.138 1.704 0.138 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.455 -0.991 -0.932 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.606 -0.726 -0.132 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 6.651 -1.764 -0.461 0.00 0.00 -0.010 A ATOM 38 C LIG 1 7.395 -1.667 -1.647 0.00 0.00 +0.008 A ATOM 39 C LIG 1 8.358 -2.628 -1.961 0.00 0.00 +0.015 A ATOM 40 C LIG 1 8.576 -3.696 -1.093 0.00 0.00 +0.018 A ATOM 41 BR LIG 1 9.880 -4.998 -1.516 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 7.838 -3.813 0.084 0.00 0.00 +0.015 A ATOM 43 C LIG 1 6.875 -2.852 0.397 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11