REMARK Name = BDB011789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.639 2.538 -0.118 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -4.069 2.048 -0.133 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -4.817 2.420 0.786 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -4.508 1.198 -1.148 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -3.771 0.840 -2.364 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -2.352 0.785 -2.558 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.871 0.287 -3.798 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.699 -0.053 -4.863 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -4.058 0.097 -4.721 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.330 1.128 -1.581 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -0.078 1.653 -1.994 0.00 0.00 +0.220 C ATOM 12 O LIG 1 0.182 1.974 -3.156 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -4.568 0.537 -3.501 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.769 1.294 -0.208 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -1.449 4.228 1.256 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -2.429 3.271 1.139 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -3.224 3.282 1.776 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -0.637 4.432 0.355 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -1.411 4.963 2.620 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -2.686 5.762 2.874 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -0.194 7.039 2.058 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -0.165 5.756 2.754 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 0.588 5.201 2.339 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -5.924 0.747 -0.992 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -6.180 -0.763 -1.052 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.580 -1.665 -0.114 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -5.831 -3.056 -0.240 0.00 0.00 -0.017 A ATOM 28 C LIG 1 -5.257 -3.978 0.654 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -4.441 -3.550 1.704 0.00 0.00 +0.060 A ATOM 30 C LIG 1 -4.202 -2.187 1.862 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -6.681 -3.523 -1.247 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.318 -2.639 -2.114 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -4.769 -1.266 0.974 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -7.093 -1.266 -2.014 0.00 0.00 +0.125 A BRANCH 29 35 ATOM 35 C LIG 1 -3.825 -4.493 2.676 0.00 0.00 +0.339 C ATOM 36 O LIG 1 -2.984 -4.160 3.496 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -4.340 -5.739 2.525 0.00 0.00 -0.464 OA ATOM 38 C LIG 1 -3.826 -6.696 3.452 0.00 0.00 +0.280 C ENDBRANCH 35 37 ENDBRANCH 29 35 BRANCH 34 39 ATOM 39 O LIG 1 -7.724 -0.338 -2.804 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -8.763 -0.790 -3.665 0.00 0.00 +0.277 C ENDBRANCH 34 39 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 41 ATOM 41 C LIG 1 1.009 1.791 -0.926 0.00 0.00 +0.098 C BRANCH 41 42 ATOM 42 C LIG 1 2.303 2.416 -1.462 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 3.160 1.453 -2.284 0.00 0.00 +0.108 C BRANCH 43 44 ATOM 44 N LIG 1 3.810 0.449 -1.468 0.00 0.00 -0.281 N ATOM 45 H LIG 1 3.506 -0.513 -1.497 0.00 0.00 +0.152 HD ATOM 46 C LIG 1 4.911 0.721 -0.713 0.00 0.00 +0.400 C ATOM 47 O LIG 1 5.435 1.816 -0.593 0.00 0.00 -0.226 OA BRANCH 46 48 ATOM 48 O LIG 1 5.331 -0.416 -0.105 0.00 0.00 -0.449 OA BRANCH 48 49 ATOM 49 C LIG 1 6.469 -0.226 0.758 0.00 0.00 +0.246 C BRANCH 49 50 ATOM 50 C LIG 1 6.923 -1.584 1.301 0.00 0.00 +0.088 C ATOM 51 C LIG 1 7.843 -2.327 0.332 0.00 0.00 -0.029 A ATOM 52 C LIG 1 9.087 -2.589 0.946 0.00 0.00 -0.014 A ATOM 53 C LIG 1 10.086 -3.256 0.255 0.00 0.00 +0.009 A ATOM 54 C LIG 1 9.831 -3.663 -1.058 0.00 0.00 +0.001 A ATOM 55 C LIG 1 8.589 -3.405 -1.663 0.00 0.00 +0.000 A ATOM 56 C LIG 1 9.068 -2.060 2.294 0.00 0.00 -0.014 A ATOM 57 C LIG 1 10.041 -2.073 3.280 0.00 0.00 +0.009 A ATOM 58 C LIG 1 9.748 -1.486 4.515 0.00 0.00 +0.001 A ATOM 59 C LIG 1 8.496 -0.898 4.752 0.00 0.00 +0.000 A ATOM 60 C LIG 1 7.514 -0.883 3.759 0.00 0.00 +0.005 A ATOM 61 C LIG 1 7.582 -2.733 -0.968 0.00 0.00 +0.005 A ATOM 62 C LIG 1 7.814 -1.460 2.533 0.00 0.00 -0.029 A ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 11 41 TORSDOF 15