REMARK Name = BDB043904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.845 0.187 0.531 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.401 -0.101 1.242 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.484 0.312 2.166 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.528 -0.596 0.626 0.00 0.00 +0.213 C ATOM 5 O LIG 1 1.559 -0.953 -0.546 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 2.714 -0.678 1.568 0.00 0.00 +0.098 C BRANCH 6 7 ATOM 7 C LIG 1 3.971 -1.266 0.924 0.00 0.00 +0.042 C BRANCH 7 8 ATOM 8 C LIG 1 4.601 -0.364 -0.150 0.00 0.00 +0.135 C BRANCH 8 9 ATOM 9 O LIG 1 4.829 0.932 0.433 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 5.237 1.487 -0.255 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 5.950 -0.899 -0.714 0.00 0.00 +0.105 C BRANCH 11 12 ATOM 12 N LIG 1 6.998 -0.741 0.295 0.00 0.00 -0.276 N ATOM 13 H LIG 1 6.762 -0.243 1.145 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 8.325 -0.730 -0.007 0.00 0.00 +0.401 C ATOM 15 O LIG 1 8.808 -1.047 -1.083 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 9.015 -0.282 1.069 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 10.431 -0.175 0.887 0.00 0.00 +0.269 C BRANCH 17 18 ATOM 18 C LIG 1 10.790 1.202 0.388 0.00 0.00 -0.010 A ATOM 19 C LIG 1 10.756 2.306 1.252 0.00 0.00 +0.007 A ATOM 20 C LIG 1 11.077 3.581 0.782 0.00 0.00 +0.000 A ATOM 21 C LIG 1 11.425 3.767 -0.556 0.00 0.00 +0.000 A ATOM 22 C LIG 1 11.454 2.677 -1.426 0.00 0.00 +0.000 A ATOM 23 C LIG 1 11.136 1.401 -0.957 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 5.895 -2.349 -1.239 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 4.853 -2.615 -2.343 0.00 0.00 -0.015 C ATOM 26 C LIG 1 4.859 -4.102 -2.707 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.112 -1.776 -3.595 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 -1.986 -0.712 1.050 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -1.768 -2.227 0.822 0.00 0.00 -0.015 C ATOM 30 C LIG 1 -1.047 -2.897 1.994 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -3.120 -2.921 0.614 0.00 0.00 +0.007 C ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 32 ATOM 32 C LIG 1 -1.107 1.716 0.669 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 O LIG 1 -1.125 2.101 2.053 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 -2.026 1.914 2.397 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -2.314 2.266 -0.102 0.00 0.00 +0.129 C BRANCH 35 38 ATOM 36 N LIG 1 -4.728 2.193 -0.257 0.00 0.00 -0.304 N ATOM 37 H LIG 1 -4.610 2.456 -1.233 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -3.649 2.030 0.570 0.00 0.00 +0.216 C ATOM 39 O LIG 1 -3.755 1.746 1.760 0.00 0.00 -0.276 OA BRANCH 36 40 ATOM 40 C LIG 1 -6.102 1.997 0.205 0.00 0.00 +0.159 C BRANCH 40 41 ATOM 41 C LIG 1 -6.942 1.681 -1.049 0.00 0.00 +0.234 C ATOM 42 N LIG 1 -8.088 0.957 -0.807 0.00 0.00 -0.310 N ATOM 43 H LIG 1 -8.182 0.490 0.086 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -6.610 2.074 -2.168 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 -8.915 0.464 -1.885 0.00 0.00 +0.139 C BRANCH 45 46 ATOM 46 C LIG 1 -8.578 -0.972 -2.193 0.00 0.00 -0.030 A ATOM 47 C LIG 1 -9.258 -2.020 -1.555 0.00 0.00 +0.005 A ATOM 48 C LIG 1 -8.922 -3.348 -1.824 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -7.901 -3.641 -2.726 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -7.211 -2.608 -3.357 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -7.546 -1.280 -3.090 0.00 0.00 +0.005 A ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 41 BRANCH 40 52 ATOM 52 C LIG 1 -6.608 3.257 0.926 0.00 0.00 +0.034 C BRANCH 52 54 ATOM 53 C LIG 1 -7.840 2.054 2.813 0.00 0.00 +0.007 C ATOM 54 C LIG 1 -7.930 3.105 1.704 0.00 0.00 -0.015 C ATOM 55 C LIG 1 -8.325 4.456 2.312 0.00 0.00 +0.007 C ENDBRANCH 52 54 ENDBRANCH 40 52 ENDBRANCH 36 40 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 24