REMARK Name = BDB044721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.324 -0.775 -0.798 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.530 0.111 -0.165 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.484 1.094 -0.408 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.462 -1.936 -0.419 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.333 -0.266 1.008 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.733 0.408 0.893 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 -3.218 0.276 -0.448 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -2.477 -0.063 -0.987 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -3.757 -0.138 1.921 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 -4.995 -0.880 1.353 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 -6.299 -0.172 1.745 0.00 0.00 +0.216 C ATOM 12 N LIG 1 -7.368 -0.490 0.934 0.00 0.00 -0.315 N ATOM 13 H LIG 1 -7.213 -1.061 0.113 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -6.412 0.567 2.718 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 -8.699 0.041 1.172 0.00 0.00 +0.115 C BRANCH 15 16 ATOM 16 C LIG 1 -8.848 1.476 0.686 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 -10.269 1.937 0.856 0.00 0.00 +0.309 C ATOM 18 O LIG 1 -11.227 1.201 1.053 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 -10.345 3.289 0.706 0.00 0.00 -0.465 OA BRANCH 19 20 ATOM 20 C LIG 1 -11.672 3.814 0.831 0.00 0.00 +0.229 C ATOM 21 C LIG 1 -11.615 5.312 0.611 0.00 0.00 +0.048 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -5.078 -2.384 1.747 0.00 0.00 -0.005 C ATOM 23 C LIG 1 -5.217 -2.626 3.255 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -3.890 -3.181 1.201 0.00 0.00 +0.008 C ENDBRANCH 10 22 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 -0.610 0.120 2.317 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 0.534 -0.829 2.738 0.00 0.00 -0.009 C ATOM 27 C LIG 1 1.307 -0.215 3.921 0.00 0.00 +0.003 C ATOM 28 C LIG 1 2.416 -1.136 4.425 0.00 0.00 +0.000 C ATOM 29 C LIG 1 1.877 -2.518 4.787 0.00 0.00 +0.000 C ATOM 30 C LIG 1 1.117 -3.140 3.625 0.00 0.00 +0.000 C ATOM 31 C LIG 1 0.004 -2.223 3.122 0.00 0.00 +0.003 C ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 1.053 -0.189 -2.030 0.00 0.00 +0.205 C BRANCH 32 33 ATOM 33 O LIG 1 2.096 -1.036 -2.503 0.00 0.00 -0.355 OA BRANCH 33 34 ATOM 34 C LIG 1 3.409 -0.631 -2.083 0.00 0.00 +0.209 C BRANCH 34 35 ATOM 35 C LIG 1 3.902 0.616 -2.869 0.00 0.00 +0.245 C ATOM 36 N LIG 1 5.085 1.241 -2.483 0.00 0.00 -0.299 N ATOM 37 C LIG 1 5.847 0.960 -1.266 0.00 0.00 +0.110 C ATOM 38 C LIG 1 6.346 2.239 -0.597 0.00 0.00 +0.050 C ATOM 39 C LIG 1 7.087 3.185 -1.558 0.00 0.00 +0.124 C ATOM 40 C LIG 1 7.010 2.713 -3.007 0.00 0.00 +0.050 C ATOM 41 C LIG 1 5.593 2.297 -3.360 0.00 0.00 +0.110 C ATOM 42 O LIG 1 3.248 1.057 -3.822 0.00 0.00 -0.273 OA BRANCH 39 43 ATOM 43 O LIG 1 8.472 3.277 -1.218 0.00 0.00 -0.351 OA BRANCH 43 44 ATOM 44 C LIG 1 8.736 4.201 -0.169 0.00 0.00 +0.322 C BRANCH 44 45 ATOM 45 O LIG 1 10.041 4.024 0.368 0.00 0.00 -0.357 OA ATOM 46 C LIG 1 11.061 4.187 -0.609 0.00 0.00 +0.196 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 4.362 -1.811 -2.358 0.00 0.00 +0.076 C BRANCH 47 48 ATOM 48 C LIG 1 4.589 -2.670 -1.131 0.00 0.00 -0.044 A ATOM 49 C LIG 1 3.536 -3.411 -0.581 0.00 0.00 +0.004 A ATOM 50 C LIG 1 3.741 -4.193 0.554 0.00 0.00 +0.000 A ATOM 51 C LIG 1 4.995 -4.231 1.159 0.00 0.00 +0.000 A ATOM 52 C LIG 1 6.053 -3.508 0.615 0.00 0.00 +0.000 A ATOM 53 C LIG 1 5.852 -2.727 -0.523 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 54 ATOM 54 C LIG 1 0.049 0.043 -3.173 0.00 0.00 +0.041 C BRANCH 54 55 ATOM 55 C LIG 1 -0.533 -1.252 -3.753 0.00 0.00 +0.003 C BRANCH 55 57 ATOM 56 C LIG 1 -1.137 -0.269 -6.036 0.00 0.00 +0.004 C ATOM 57 C LIG 1 -1.627 -1.006 -4.798 0.00 0.00 -0.003 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 32 54 ENDBRANCH 1 32 TORSDOF 26