REMARK Name = BDB045345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.087 -0.996 0.854 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -1.257 -1.437 -0.037 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -2.098 -1.132 1.777 0.00 0.00 +0.304 C ATOM 4 N LIG 1 -3.196 -1.752 1.222 0.00 0.00 -0.295 N ATOM 5 H LIG 1 -3.322 -1.639 0.219 0.00 0.00 +0.151 HD ATOM 6 O LIG 1 -2.071 -0.798 2.955 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 5.137 1.015 -2.305 0.00 0.00 +0.237 C ATOM 8 N LIG 1 4.437 0.897 -1.101 0.00 0.00 -0.284 N ATOM 9 C LIG 1 5.100 1.052 0.208 0.00 0.00 +0.167 C ATOM 10 C LIG 1 4.125 1.356 1.358 0.00 0.00 +0.067 C ATOM 11 C LIG 1 2.783 0.685 1.245 0.00 0.00 -0.040 A ATOM 12 C LIG 1 2.379 0.079 0.051 0.00 0.00 -0.025 A ATOM 13 C LIG 1 1.087 -0.477 -0.037 0.00 0.00 +0.028 A ATOM 14 C LIG 1 0.191 -0.429 1.042 0.00 0.00 +0.035 A ATOM 15 C LIG 1 0.605 0.181 2.224 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.890 0.738 2.322 0.00 0.00 +0.006 A ATOM 17 C LIG 1 3.306 -0.026 -1.134 0.00 0.00 +0.144 C ATOM 18 O LIG 1 4.781 0.402 -3.322 0.00 0.00 -0.274 OA BRANCH 9 19 ATOM 19 C LIG 1 6.017 -0.159 0.532 0.00 0.00 +0.234 C ATOM 20 N LIG 1 6.940 0.092 1.527 0.00 0.00 -0.307 N ATOM 21 H LIG 1 7.108 1.051 1.795 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.946 -1.236 -0.053 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 8.022 -0.844 1.831 0.00 0.00 +0.103 C ATOM 24 C LIG 1 9.094 -0.095 2.609 0.00 0.00 -0.024 A ATOM 25 C LIG 1 9.203 -0.211 4.009 0.00 0.00 -0.042 A ATOM 26 C LIG 1 10.167 0.549 4.687 0.00 0.00 +0.004 A ATOM 27 C LIG 1 11.004 1.422 3.989 0.00 0.00 +0.000 A ATOM 28 C LIG 1 10.903 1.533 2.605 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.371 -1.196 4.792 0.00 0.00 +0.035 C ATOM 30 C LIG 1 7.155 -1.716 4.035 0.00 0.00 +0.007 C ATOM 31 C LIG 1 9.950 0.782 1.919 0.00 0.00 +0.006 A ATOM 32 C LIG 1 7.523 -2.079 2.599 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 9 19 BRANCH 7 33 ATOM 33 C LIG 1 6.359 1.969 -2.399 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 C LIG 1 6.012 3.338 -3.064 0.00 0.00 -0.011 C ATOM 35 C LIG 1 7.279 4.219 -3.092 0.00 0.00 +0.013 C ATOM 36 C LIG 1 4.943 4.068 -2.225 0.00 0.00 +0.013 C ATOM 37 C LIG 1 5.490 3.197 -4.505 0.00 0.00 +0.013 C ENDBRANCH 33 34 BRANCH 33 39 ATOM 38 C LIG 1 8.601 0.917 -2.558 0.00 0.00 +0.230 C ATOM 39 N LIG 1 7.386 1.223 -3.133 0.00 0.00 -0.302 N ATOM 40 H LIG 1 7.039 0.642 -3.890 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 8.977 1.442 -1.506 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 9.496 -0.049 -3.376 0.00 0.00 +0.137 C ATOM 43 C LIG 1 8.789 -1.384 -3.597 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 44 C LIG 1 11.888 -0.491 -3.527 0.00 0.00 +0.101 C ATOM 45 N LIG 1 10.758 -0.268 -2.639 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 10.934 0.559 -2.062 0.00 0.00 +0.122 HD ENDBRANCH 42 45 ENDBRANCH 38 42 ENDBRANCH 33 39 ENDBRANCH 7 33 ENDBRANCH 1 14 BRANCH 4 47 ATOM 47 C LIG 1 -4.409 -1.999 1.998 0.00 0.00 +0.094 C ATOM 48 C LIG 1 -5.306 -3.035 1.311 0.00 0.00 +0.131 C ATOM 49 N LIG 1 -6.355 -2.292 0.614 0.00 0.00 -0.287 N ATOM 50 C LIG 1 -7.269 -3.007 -0.110 0.00 0.00 +0.237 C ATOM 51 O LIG 1 -6.952 -4.167 -0.447 0.00 0.00 -0.274 OA ATOM 52 C LIG 1 -6.151 -0.862 0.798 0.00 0.00 +0.164 C ATOM 53 C LIG 1 -5.319 -0.769 2.084 0.00 0.00 +0.055 C BRANCH 52 54 ATOM 54 C LIG 1 -5.323 -0.240 -0.361 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -5.503 1.116 -0.508 0.00 0.00 -0.307 N ATOM 56 H LIG 1 -6.120 1.624 0.115 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -4.520 -0.879 -1.038 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 -4.749 1.896 -1.479 0.00 0.00 +0.103 C ATOM 59 C LIG 1 -5.634 3.011 -1.996 0.00 0.00 -0.024 A ATOM 60 C LIG 1 -5.461 4.347 -1.585 0.00 0.00 -0.042 A ATOM 61 C LIG 1 -6.328 5.335 -2.076 0.00 0.00 +0.004 A ATOM 62 C LIG 1 -7.363 5.005 -2.950 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -7.542 3.684 -3.350 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -4.318 4.758 -0.689 0.00 0.00 +0.035 C ATOM 65 C LIG 1 -3.697 3.592 0.072 0.00 0.00 +0.007 C ATOM 66 C LIG 1 -6.685 2.693 -2.875 0.00 0.00 +0.006 A ATOM 67 C LIG 1 -3.441 2.412 -0.861 0.00 0.00 +0.027 C ENDBRANCH 55 58 ENDBRANCH 52 54 BRANCH 50 68 ATOM 68 C LIG 1 -8.769 -2.628 -0.372 0.00 0.00 +0.164 C BRANCH 68 69 ATOM 69 C LIG 1 -9.518 -1.261 -0.414 0.00 0.00 -0.011 C ATOM 70 C LIG 1 -8.831 -0.289 -1.390 0.00 0.00 +0.013 C ATOM 71 C LIG 1 -10.940 -1.493 -1.025 0.00 0.00 +0.013 C ATOM 72 C LIG 1 -9.767 -0.606 0.955 0.00 0.00 +0.013 C ENDBRANCH 68 69 BRANCH 68 73 ATOM 73 N LIG 1 -9.528 -3.680 0.340 0.00 0.00 -0.302 N ATOM 74 H LIG 1 -9.591 -4.555 -0.167 0.00 0.00 +0.150 HD ATOM 75 C LIG 1 -9.473 -3.814 1.719 0.00 0.00 +0.230 C ATOM 76 O LIG 1 -8.928 -2.998 2.462 0.00 0.00 -0.274 OA BRANCH 75 77 ATOM 77 C LIG 1 -10.136 -5.103 2.247 0.00 0.00 +0.137 C ATOM 78 C LIG 1 -11.478 -4.737 2.876 0.00 0.00 +0.034 C BRANCH 77 79 ATOM 79 N LIG 1 -9.272 -5.755 3.256 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 -8.983 -5.032 3.924 0.00 0.00 +0.122 HD ATOM 81 C LIG 1 -8.075 -6.319 2.645 0.00 0.00 +0.101 C ENDBRANCH 77 79 ENDBRANCH 75 77 ENDBRANCH 68 73 ENDBRANCH 50 68 ENDBRANCH 4 47 TORSDOF 16