REMARK Name = BDB025082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.556 -2.224 1.141 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.298 -2.323 0.521 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -3.793 -3.692 0.275 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -4.588 -4.394 -0.839 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -2.303 -3.776 -0.088 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -1.501 -2.792 0.736 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.019 -1.419 0.417 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.153 -0.320 0.244 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.214 -0.285 0.314 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.572 0.962 0.072 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.548 1.753 -0.134 0.00 0.00 -0.324 N ATOM 12 C LIG 1 -1.662 0.940 -0.045 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -3.034 1.163 -0.186 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.888 0.067 -0.008 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.412 -1.211 0.315 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -6.292 -3.188 1.340 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.541 3.186 -0.424 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.285 4.022 0.637 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -1.985 5.259 0.063 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -1.188 5.939 -1.052 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -0.856 4.974 -2.207 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.011 3.492 -1.852 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 0.072 6.566 -0.470 0.00 0.00 +0.308 C ATOM 24 O LIG 1 1.167 6.023 -0.450 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -0.137 7.785 0.070 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -1.056 8.108 0.005 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -7.134 -0.871 2.244 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -5.879 -0.972 1.572 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 1.983 1.480 0.020 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 3.047 0.407 0.067 0.00 0.00 -0.040 A ATOM 31 C LIG 1 3.705 0.100 1.261 0.00 0.00 +0.006 A ATOM 32 C LIG 1 4.692 -0.895 1.299 0.00 0.00 +0.024 A ATOM 33 C LIG 1 5.043 -1.618 0.153 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.366 -1.311 -1.037 0.00 0.00 +0.024 A ATOM 35 C LIG 1 3.383 -0.315 -1.082 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 N LIG 1 6.034 -2.637 0.182 0.00 0.00 -0.271 N ATOM 37 C LIG 1 6.924 -2.907 1.235 0.00 0.00 +0.220 C ATOM 38 O LIG 1 7.031 -2.365 2.325 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 7.856 -4.006 0.777 0.00 0.00 +0.098 C ATOM 40 C LIG 1 7.113 -4.630 -0.385 0.00 0.00 +0.029 C ATOM 41 C LIG 1 6.327 -3.471 -0.960 0.00 0.00 +0.114 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7