REMARK Name = BDB043702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.577 -0.192 -0.614 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.405 -1.102 -0.299 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.258 -2.078 -0.538 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.402 1.027 -0.528 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.766 -0.697 0.069 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.409 -1.752 0.991 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 1.775 -1.869 2.400 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.471 -2.676 2.441 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.159 -2.685 3.839 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.849 -2.509 4.973 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.192 -3.128 4.622 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.804 -2.503 3.366 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.588 -0.397 -1.235 0.00 0.00 +0.147 C BRANCH 13 14 ATOM 14 C LIG 1 4.030 0.059 -0.976 0.00 0.00 +0.107 C ATOM 15 C LIG 1 5.031 -1.073 -1.159 0.00 0.00 +0.221 C ATOM 16 O LIG 1 4.876 -2.233 -0.812 0.00 0.00 -0.275 OA ATOM 17 N LIG 1 6.180 -0.538 -1.726 0.00 0.00 -0.299 N ATOM 18 C LIG 1 6.087 0.894 -1.852 0.00 0.00 +0.108 C ATOM 19 C LIG 1 4.590 1.113 -1.944 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 20 C LIG 1 7.452 -1.245 -1.755 0.00 0.00 +0.136 C BRANCH 20 21 ATOM 21 C LIG 1 8.204 -1.190 -0.418 0.00 0.00 +0.179 C BRANCH 21 22 ATOM 22 O LIG 1 8.581 0.141 -0.058 0.00 0.00 -0.374 OA BRANCH 22 23 ATOM 23 C LIG 1 9.773 0.585 -0.700 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 C LIG 1 9.956 2.047 -0.392 0.00 0.00 -0.022 A ATOM 25 C LIG 1 10.341 2.453 0.894 0.00 0.00 +0.006 A ATOM 26 C LIG 1 10.511 3.807 1.189 0.00 0.00 +0.000 A ATOM 27 C LIG 1 10.293 4.768 0.205 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.895 4.378 -1.073 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.725 3.024 -1.371 0.00 0.00 +0.006 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 14 BRANCH 13 30 ATOM 30 O LIG 1 1.919 0.607 -2.023 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 1.314 1.108 -1.437 0.00 0.00 +0.210 HD ENDBRANCH 13 30 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 -1.913 -0.799 -1.067 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 -4.237 0.088 -1.098 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -2.879 0.296 -1.166 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -2.491 1.236 -1.121 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -4.727 -1.043 -1.110 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -5.090 1.372 -1.039 0.00 0.00 +0.166 C BRANCH 37 39 ATOM 38 C LIG 1 -7.471 1.852 -1.498 0.00 0.00 +0.401 C ATOM 39 N LIG 1 -6.497 1.001 -1.091 0.00 0.00 -0.269 N ATOM 40 H LIG 1 -6.774 0.083 -0.765 0.00 0.00 +0.153 HD ATOM 41 O LIG 1 -7.270 2.986 -1.904 0.00 0.00 -0.226 OA BRANCH 38 42 ATOM 42 O LIG 1 -8.670 1.245 -1.363 0.00 0.00 -0.445 OA BRANCH 42 44 ATOM 43 C LIG 1 -11.013 0.930 -1.432 0.00 0.00 +0.055 C ATOM 44 C LIG 1 -9.891 1.934 -1.737 0.00 0.00 +0.107 C ATOM 45 C LIG 1 -9.913 2.252 -3.236 0.00 0.00 +0.055 C ATOM 46 C LIG 1 -10.113 3.185 -0.880 0.00 0.00 +0.055 C ENDBRANCH 42 44 ENDBRANCH 38 42 ENDBRANCH 37 39 BRANCH 37 47 ATOM 47 C LIG 1 -4.755 2.258 0.178 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -4.885 1.571 1.521 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -3.754 1.052 2.168 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -3.878 0.404 3.399 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.130 0.273 3.996 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -6.259 0.792 3.365 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -6.138 1.439 2.134 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 37 47 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 54 ATOM 54 C LIG 1 -1.759 -1.557 -2.399 0.00 0.00 +0.086 C BRANCH 54 55 ATOM 55 C LIG 1 -2.146 -2.991 -2.264 0.00 0.00 +0.038 A ATOM 56 N LIG 1 -3.429 -3.386 -1.965 0.00 0.00 -0.348 N ATOM 57 H LIG 1 -4.218 -2.769 -1.788 0.00 0.00 +0.166 HD ATOM 58 C LIG 1 -3.433 -4.749 -1.900 0.00 0.00 +0.196 A ATOM 59 N LIG 1 -2.240 -5.247 -2.135 0.00 0.00 -0.244 NA ATOM 60 C LIG 1 -1.436 -4.165 -2.382 0.00 0.00 +0.133 A ENDBRANCH 54 55 ENDBRANCH 32 54 ENDBRANCH 1 32 TORSDOF 21