REMARK Name = BDB044703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.083 -0.782 0.751 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.155 -0.136 -1.410 0.00 0.00 +0.242 C ATOM 3 N LIG 1 0.869 -0.676 -0.692 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.570 -1.084 -1.297 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.065 -0.170 -2.640 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.370 0.544 -0.725 0.00 0.00 +0.205 C BRANCH 6 7 ATOM 7 O LIG 1 -2.033 -0.169 0.319 0.00 0.00 -0.355 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.531 -1.445 -0.069 0.00 0.00 +0.209 C BRANCH 8 9 ATOM 9 C LIG 1 -3.657 -1.625 -1.133 0.00 0.00 +0.245 C ATOM 10 N LIG 1 -4.796 -0.834 -1.137 0.00 0.00 -0.299 N ATOM 11 C LIG 1 -5.827 -1.119 -2.139 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -7.231 -0.817 -1.622 0.00 0.00 +0.050 C ATOM 13 C LIG 1 -7.374 0.637 -1.151 0.00 0.00 +0.124 C ATOM 14 C LIG 1 -6.020 1.293 -0.874 0.00 0.00 +0.050 C ATOM 15 C LIG 1 -5.056 0.297 -0.247 0.00 0.00 +0.110 C ATOM 16 O LIG 1 -3.523 -2.539 -1.959 0.00 0.00 -0.273 OA BRANCH 13 17 ATOM 17 O LIG 1 -8.030 1.432 -2.146 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 -9.451 1.370 -2.063 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 -9.957 2.032 -0.909 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 -9.752 3.436 -0.975 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 -2.824 -2.305 1.181 0.00 0.00 +0.076 C BRANCH 21 22 ATOM 22 C LIG 1 -3.946 -1.857 2.084 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -5.171 -2.539 2.087 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -6.205 -2.132 2.931 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.024 -1.044 3.784 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.808 -0.363 3.793 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.773 -0.768 2.949 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -0.903 1.907 -0.176 0.00 0.00 +0.041 C BRANCH 28 29 ATOM 29 C LIG 1 -2.026 2.872 0.216 0.00 0.00 +0.003 C BRANCH 29 31 ATOM 30 C LIG 1 -3.812 4.466 -0.564 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -2.775 3.439 -0.990 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 2.221 0.152 1.308 0.00 0.00 +0.135 C BRANCH 32 33 ATOM 33 O LIG 1 3.206 -0.592 2.019 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 3.946 0.010 2.247 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 2.881 1.123 0.301 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 3.942 0.496 -0.636 0.00 0.00 +0.080 C BRANCH 36 37 ATOM 37 C LIG 1 5.225 0.156 0.130 0.00 0.00 +0.216 C ATOM 38 N LIG 1 6.066 -0.711 -0.528 0.00 0.00 -0.314 N ATOM 39 H LIG 1 5.793 -1.073 -1.432 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 5.486 0.623 1.237 0.00 0.00 -0.276 OA BRANCH 38 41 ATOM 41 C LIG 1 7.309 -1.197 0.058 0.00 0.00 +0.123 C BRANCH 41 42 ATOM 42 C LIG 1 8.459 -0.177 -0.006 0.00 0.00 +0.123 C BRANCH 42 43 ATOM 43 N LIG 1 8.273 0.893 0.956 0.00 0.00 -0.309 N ATOM 44 H LIG 1 7.308 1.070 1.244 0.00 0.00 +0.149 HD BRANCH 43 45 ATOM 45 C LIG 1 9.121 1.931 1.000 0.00 0.00 +0.257 A ATOM 46 N LIG 1 8.703 3.050 1.659 0.00 0.00 -0.161 NA ATOM 47 C LIG 1 9.727 3.848 1.532 0.00 0.00 +0.313 A ATOM 48 O LIG 1 10.762 3.300 0.835 0.00 0.00 -0.316 OA ATOM 49 N LIG 1 10.351 2.015 0.476 0.00 0.00 -0.038 NA BRANCH 47 50 ATOM 50 N LIG 1 9.883 5.089 2.010 0.00 0.00 -0.311 N ATOM 51 H LIG 1 9.258 5.329 2.772 0.00 0.00 +0.147 HD ATOM 52 H LIG 1 10.837 5.396 2.160 0.00 0.00 +0.147 HD ENDBRANCH 47 50 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 53 ATOM 53 C LIG 1 4.295 1.393 -1.859 0.00 0.00 -0.005 C ATOM 54 C LIG 1 4.686 2.822 -1.470 0.00 0.00 +0.008 C ATOM 55 C LIG 1 3.155 1.422 -2.882 0.00 0.00 +0.008 C ENDBRANCH 36 53 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 1 56 ATOM 56 C LIG 1 1.200 -2.267 1.179 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 2.365 -3.061 0.541 0.00 0.00 -0.009 C ATOM 58 C LIG 1 1.901 -3.874 -0.682 0.00 0.00 +0.003 C ATOM 59 C LIG 1 3.052 -4.670 -1.294 0.00 0.00 +0.000 C ATOM 60 C LIG 1 3.712 -5.584 -0.266 0.00 0.00 +0.000 C ATOM 61 C LIG 1 4.151 -4.811 0.972 0.00 0.00 +0.000 C ATOM 62 C LIG 1 2.999 -4.010 1.574 0.00 0.00 +0.003 C ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 26