REMARK Name = BDB011852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.804 -0.099 0.729 0.00 0.00 +0.180 C ATOM 2 C LIG 1 2.528 1.224 0.415 0.00 0.00 +0.108 C ATOM 3 C LIG 1 2.973 1.854 1.758 0.00 0.00 +0.031 C ATOM 4 N LIG 1 1.764 2.203 -0.399 0.00 0.00 -0.263 N ATOM 5 C LIG 1 2.406 3.433 -0.673 0.00 0.00 +0.246 C ATOM 6 O LIG 1 3.622 3.594 -0.565 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 0.808 1.701 -1.351 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -0.349 0.976 -0.976 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -1.296 0.678 -1.980 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -1.089 1.018 -3.318 0.00 0.00 +0.002 A ATOM 11 C LIG 1 0.076 1.667 -3.690 0.00 0.00 +0.002 A ATOM 12 N LIG 1 -0.604 0.513 0.361 0.00 0.00 -0.264 N ATOM 13 C LIG 1 1.012 2.004 -2.716 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.412 0.237 1.278 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.241 0.323 2.499 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 2.103 -2.380 -0.255 0.00 0.00 +0.230 C ATOM 17 N LIG 1 1.799 -1.044 -0.391 0.00 0.00 -0.301 N ATOM 18 H LIG 1 1.329 -0.825 -1.266 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 2.558 -2.870 0.773 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 1.784 -3.215 -1.522 0.00 0.00 +0.137 C ATOM 21 C LIG 1 2.937 -4.174 -1.806 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 0.774 -2.962 -3.733 0.00 0.00 +0.101 C ATOM 23 N LIG 1 1.510 -2.299 -2.664 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 2.406 -1.969 -3.030 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 1.460 4.590 -1.062 0.00 0.00 +0.255 C BRANCH 25 26 ATOM 26 O LIG 1 1.850 5.811 -0.440 0.00 0.00 -0.374 OA ATOM 27 C LIG 1 1.025 6.895 -0.840 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 28 ATOM 28 C LIG 1 -1.955 0.709 0.911 0.00 0.00 +0.153 C BRANCH 28 29 ATOM 29 C LIG 1 -2.532 -0.420 1.764 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -2.555 -1.798 1.369 0.00 0.00 -0.010 A ATOM 31 C LIG 1 -3.175 -2.748 2.231 0.00 0.00 -0.016 A ATOM 32 C LIG 1 -3.224 -4.109 1.887 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.675 -4.559 0.693 0.00 0.00 +0.018 A ATOM 34 C LIG 1 -2.069 -3.664 -0.171 0.00 0.00 +0.016 A ATOM 35 BR LIG 1 -2.756 -6.393 0.243 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 -3.759 -2.339 3.434 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -3.751 -1.002 3.808 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -2.008 -2.308 0.167 0.00 0.00 +0.010 A ATOM 39 C LIG 1 -3.135 -0.059 2.990 0.00 0.00 +0.125 A BRANCH 39 40 ATOM 40 O LIG 1 -3.186 1.266 3.352 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 -2.422 1.507 4.536 0.00 0.00 +0.277 C ENDBRANCH 39 40 ENDBRANCH 28 29 ENDBRANCH 12 28 TORSDOF 8