REMARK Name = BDB042925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.960 0.336 -1.552 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.511 0.368 -1.760 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.966 -0.519 -0.638 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.348 0.251 0.566 0.00 0.00 +0.094 C ATOM 5 N LIG 1 0.962 0.104 -0.109 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.465 -1.100 -0.799 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -2.105 -1.471 -0.305 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -3.346 -0.600 -0.502 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -5.149 1.382 -1.974 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.791 1.180 -2.247 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.236 1.862 -3.276 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -4.050 2.663 -3.982 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.364 2.852 -3.758 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.932 2.189 -2.735 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -5.768 0.713 -0.945 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -7.037 0.681 1.044 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -6.343 1.433 0.080 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -6.253 2.821 0.244 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -6.844 3.436 1.352 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -7.501 2.666 2.306 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.043 3.263 3.376 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.590 1.288 2.175 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -8.121 -1.490 0.463 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -7.029 -0.786 0.979 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -6.014 -1.328 1.419 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -9.316 -0.943 -0.225 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.998 -0.139 -1.485 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -10.262 -0.190 0.707 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -7.405 -3.474 -0.837 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.996 -2.951 0.464 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 2.086 -0.039 0.841 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 2.225 -1.393 1.620 0.00 0.00 -0.000 C ATOM 33 C LIG 1 2.971 -2.509 0.876 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.880 -1.206 2.996 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.356 0.393 0.053 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.471 0.997 0.924 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.814 0.272 0.743 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 6.929 0.930 1.452 0.00 0.00 -0.305 NA ATOM 39 C LIG 1 6.758 0.847 2.909 0.00 0.00 +0.104 C BRANCH 38 40 ATOM 40 C LIG 1 8.232 0.319 1.087 0.00 0.00 +0.096 C BRANCH 40 41 ATOM 41 C LIG 1 8.749 0.712 -0.318 0.00 0.00 +0.086 C ATOM 42 C LIG 1 8.958 2.225 -0.420 0.00 0.00 +0.018 C BRANCH 41 43 ATOM 43 C LIG 1 10.071 -0.014 -0.597 0.00 0.00 +0.219 C ATOM 44 N LIG 1 10.544 -0.041 -1.911 0.00 0.00 -0.307 N ATOM 45 C LIG 1 11.776 -0.774 -2.157 0.00 0.00 +0.131 C ATOM 46 C LIG 1 9.703 0.177 -3.079 0.00 0.00 +0.131 C ATOM 47 O LIG 1 10.710 -0.531 0.323 0.00 0.00 -0.275 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15