REMARK Name = BDB027101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.718 -1.773 0.398 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -1.562 -2.893 0.900 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 3.457 -0.790 1.532 0.00 0.00 +0.039 A ATOM 4 C LIG 1 2.813 0.299 0.923 0.00 0.00 +0.039 A ATOM 5 C LIG 1 1.460 0.152 0.584 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.736 -1.016 0.829 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.605 -0.809 0.351 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.640 0.479 -0.158 0.00 0.00 +0.095 A ATOM 9 C LIG 1 1.403 -2.091 1.455 0.00 0.00 +0.011 A ATOM 10 N LIG 1 0.600 1.043 -0.010 0.00 0.00 -0.360 N ATOM 11 H LIG 1 0.853 1.980 -0.296 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 2.753 -1.966 1.805 0.00 0.00 +0.014 A BRANCH 3 15 ATOM 13 N LIG 1 5.682 0.142 1.199 0.00 0.00 -0.310 N ATOM 14 H LIG 1 5.359 0.465 0.294 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 4.894 -0.722 1.925 0.00 0.00 +0.244 C ATOM 16 O LIG 1 5.329 -1.430 2.827 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 7.123 0.158 1.365 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 C LIG 1 7.758 1.319 0.580 0.00 0.00 +0.102 C BRANCH 18 20 ATOM 19 C LIG 1 7.755 0.288 -1.628 0.00 0.00 +0.104 C ATOM 20 N LIG 1 7.280 1.417 -0.822 0.00 0.00 -0.307 NA ATOM 21 C LIG 1 7.747 2.673 -1.415 0.00 0.00 +0.104 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 15 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 -3.111 -1.349 -0.157 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 -3.944 -0.726 0.957 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -4.353 0.614 0.864 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -5.116 1.199 1.875 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.476 0.456 2.996 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.072 -0.872 3.108 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.311 -1.461 2.097 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -3.745 -2.538 -0.782 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -3.789 -3.268 -0.067 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.063 -2.328 -1.378 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 -5.040 -1.719 -2.793 0.00 0.00 +0.051 C BRANCH 32 33 ATOM 33 C LIG 1 -4.986 -0.207 -2.851 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -3.894 0.512 -3.368 0.00 0.00 +0.046 A ATOM 35 CL LIG 1 -2.473 -0.267 -3.966 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -3.911 1.910 -3.402 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -5.020 2.603 -2.926 0.00 0.00 +0.042 A ATOM 38 CL LIG 1 -5.031 4.322 -2.956 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -6.117 1.914 -2.421 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -6.101 0.518 -2.387 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 11