REMARK Name = BDB052456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.965 0.705 0.820 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.315 0.439 1.251 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.882 1.238 1.528 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.665 -0.132 0.243 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.473 2.138 1.116 0.00 0.00 +0.156 C ATOM 6 C LIG 1 0.707 3.163 0.294 0.00 0.00 +0.038 C BRANCH 5 8 ATOM 7 C LIG 1 3.823 1.762 1.692 0.00 0.00 +0.234 C ATOM 8 N LIG 1 2.884 2.151 0.748 0.00 0.00 -0.303 N ATOM 9 H LIG 1 3.078 1.814 -0.189 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 3.666 1.917 2.899 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.087 1.128 1.081 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 5.436 -0.958 -0.230 0.00 0.00 +0.234 C ATOM 13 N LIG 1 4.604 0.044 0.210 0.00 0.00 -0.302 N ATOM 14 H LIG 1 3.603 -0.162 0.219 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 6.641 -0.992 0.019 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 4.732 -2.080 -1.021 0.00 0.00 +0.156 C ATOM 17 C LIG 1 4.023 -3.026 -0.063 0.00 0.00 +0.038 C BRANCH 16 20 ATOM 18 C LIG 1 7.356 -2.972 -3.588 0.00 0.00 +0.109 C ATOM 19 C LIG 1 6.056 -2.413 -3.064 0.00 0.00 +0.211 C ATOM 20 N LIG 1 5.762 -2.792 -1.772 0.00 0.00 -0.304 N ATOM 21 H LIG 1 6.566 -3.064 -1.215 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.341 -1.686 -3.746 0.00 0.00 -0.276 OA ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 23 ATOM 23 C LIG 1 5.905 2.164 0.295 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 6.583 3.183 1.218 0.00 0.00 +0.026 C BRANCH 24 25 ATOM 25 C LIG 1 7.231 4.332 0.445 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 N LIG 1 8.320 3.813 -0.375 0.00 0.00 -0.253 NA ATOM 27 C LIG 1 8.823 4.574 -1.270 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 N LIG 1 9.800 4.109 -2.078 0.00 0.00 -0.370 N ATOM 29 H LIG 1 9.915 3.109 -1.921 0.00 0.00 +0.159 HD ATOM 30 H LIG 1 9.593 4.280 -3.053 0.00 0.00 +0.159 HD ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 N LIG 1 8.528 5.855 -1.588 0.00 0.00 -0.370 N ATOM 32 H LIG 1 9.350 6.376 -1.878 0.00 0.00 +0.159 HD ATOM 33 H LIG 1 8.031 6.351 -0.861 0.00 0.00 +0.159 HD ENDBRANCH 27 31 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 7 11 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 2 34 ATOM 34 C LIG 1 -1.079 -0.693 0.727 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -2.201 -0.106 -0.154 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -2.934 -1.023 -0.880 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -2.880 -1.992 -0.585 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -2.435 1.104 -0.181 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 -4.224 -0.619 -1.432 0.00 0.00 +0.161 C BRANCH 39 40 ATOM 40 C LIG 1 -5.271 -0.870 -0.325 0.00 0.00 +0.234 C ATOM 41 N LIG 1 -6.305 0.044 -0.292 0.00 0.00 -0.302 N ATOM 42 H LIG 1 -6.052 0.975 -0.603 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 -5.182 -1.816 0.460 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 -7.301 0.006 0.782 0.00 0.00 +0.164 C BRANCH 44 45 ATOM 45 C LIG 1 -6.603 0.450 2.090 0.00 0.00 +0.231 C ATOM 46 O LIG 1 -5.720 1.308 2.102 0.00 0.00 -0.274 OA ATOM 47 N LIG 1 -7.052 -0.056 3.275 0.00 0.00 -0.328 N ATOM 48 H LIG 1 -6.489 0.216 4.074 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 -7.409 -1.001 3.326 0.00 0.00 +0.145 HD ENDBRANCH 44 45 BRANCH 44 50 ATOM 50 C LIG 1 -8.111 -1.298 0.867 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 -8.751 -1.684 -0.426 0.00 0.00 +0.038 A ATOM 52 N LIG 1 -9.834 -1.041 -0.974 0.00 0.00 -0.348 N ATOM 53 H LIG 1 -10.330 -0.249 -0.588 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -10.124 -1.655 -2.158 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -9.315 -2.663 -2.389 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 -8.464 -2.698 -1.318 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 44 50 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 57 ATOM 57 C LIG 1 -4.594 -1.352 -2.737 0.00 0.00 +0.012 C ATOM 58 C LIG 1 -4.572 -2.878 -2.622 0.00 0.00 +0.009 C ATOM 59 C LIG 1 -3.669 -0.913 -3.877 0.00 0.00 +0.009 C ENDBRANCH 39 57 ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 60 ATOM 60 C LIG 1 -1.614 -1.582 1.853 0.00 0.00 +0.043 C BRANCH 60 61 ATOM 61 C LIG 1 -2.568 -0.877 2.823 0.00 0.00 +0.123 C BRANCH 61 62 ATOM 62 C LIG 1 -3.087 -1.842 3.853 0.00 0.00 +0.305 C ATOM 63 O LIG 1 -2.809 -3.025 3.963 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 -3.936 -1.262 4.728 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 -4.139 -1.991 5.353 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 34 60 ENDBRANCH 2 34 TORSDOF 25