REMARK Name = BDB012053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.916 -2.270 0.332 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -1.607 -2.095 0.060 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -1.043 -0.919 0.427 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.728 0.116 1.067 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -3.082 -0.095 1.332 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.683 -1.299 0.960 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.091 1.375 1.452 0.00 0.00 +0.084 A ATOM 8 N LIG 1 -0.768 1.703 2.763 0.00 0.00 -0.299 N ATOM 9 C LIG 1 -0.103 2.924 2.725 0.00 0.00 +0.139 A ATOM 10 C LIG 1 0.330 3.478 3.964 0.00 0.00 +0.050 A ATOM 11 C LIG 1 0.105 2.818 5.121 0.00 0.00 -0.046 A ATOM 12 C LIG 1 -0.583 1.529 5.118 0.00 0.00 +0.021 A ATOM 13 C LIG 1 0.538 3.352 6.453 0.00 0.00 +0.044 C ATOM 14 N LIG 1 0.031 3.365 1.496 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 -0.999 1.006 3.952 0.00 0.00 +0.093 A ATOM 16 C LIG 1 -0.584 2.428 0.697 0.00 0.00 +0.098 A BRANCH 16 17 ATOM 17 C LIG 1 -0.603 2.568 -0.750 0.00 0.00 +0.009 A ATOM 18 C LIG 1 0.501 3.136 -1.390 0.00 0.00 +0.077 A ATOM 19 C LIG 1 0.484 3.251 -2.768 0.00 0.00 +0.215 A ATOM 20 N LIG 1 -0.551 2.857 -3.540 0.00 0.00 -0.221 NA ATOM 21 C LIG 1 -1.616 2.333 -2.900 0.00 0.00 +0.115 A ATOM 22 C LIG 1 -1.692 2.172 -1.526 0.00 0.00 +0.030 A BRANCH 19 23 ATOM 23 O LIG 1 1.607 3.807 -3.347 0.00 0.00 -0.480 OA ATOM 24 C LIG 1 1.535 3.859 -4.768 0.00 0.00 +0.279 C ENDBRANCH 19 23 ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 26 ATOM 25 C LIG 1 -4.663 -4.033 0.062 0.00 0.00 +0.235 C ATOM 26 N LIG 1 -3.399 -3.508 -0.090 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -2.674 -4.064 -0.524 0.00 0.00 +0.156 HD ATOM 28 O LIG 1 -5.583 -3.485 0.668 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -4.817 -5.455 -0.551 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -4.408 -5.512 -2.024 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -7.207 -5.453 -1.186 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -6.179 -5.991 -0.301 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -6.431 -5.728 0.656 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 3 34 ATOM 34 C LIG 1 0.347 -0.824 0.102 0.00 0.00 -0.040 C ATOM 35 C LIG 1 1.508 -0.670 -0.161 0.00 0.00 -0.059 C BRANCH 35 36 ATOM 36 C LIG 1 2.880 -0.408 -0.462 0.00 0.00 +0.026 A ATOM 37 C LIG 1 3.443 0.820 -0.108 0.00 0.00 +0.025 A ATOM 38 C LIG 1 4.786 1.108 -0.405 0.00 0.00 -0.014 A ATOM 39 C LIG 1 5.584 0.146 -1.064 0.00 0.00 +0.003 A ATOM 40 C LIG 1 6.927 0.498 -1.331 0.00 0.00 +0.046 A ATOM 41 N LIG 1 7.466 1.697 -0.989 0.00 0.00 -0.260 NA ATOM 42 C LIG 1 6.667 2.585 -0.367 0.00 0.00 +0.111 A ATOM 43 C LIG 1 7.865 -0.447 -2.027 0.00 0.00 +0.066 C ATOM 44 C LIG 1 4.992 -1.092 -1.409 0.00 0.00 +0.011 A ATOM 45 C LIG 1 5.342 2.341 -0.057 0.00 0.00 +0.028 A ATOM 46 C LIG 1 3.653 -1.364 -1.112 0.00 0.00 +0.017 A ENDBRANCH 35 36 ENDBRANCH 3 34 TORSDOF 8