REMARK Name = BDB030671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.984 -0.080 -0.091 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.475 -1.405 0.002 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.562 -2.463 -0.001 0.00 0.00 +0.065 A ATOM 4 C LIG 1 0.807 -2.214 -0.086 0.00 0.00 +0.151 A ATOM 5 F LIG 1 1.617 -3.281 -0.078 0.00 0.00 -0.203 F ATOM 6 C LIG 1 1.300 -0.911 -0.176 0.00 0.00 +0.104 A ATOM 7 C LIG 1 0.390 0.162 -0.178 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.880 -1.598 0.074 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.313 -2.357 1.271 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.868 -2.445 1.310 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.331 -3.131 2.599 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.472 -3.035 0.076 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.236 -4.474 -0.049 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.976 -2.255 -1.100 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -5.558 -2.733 -2.434 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.424 -2.161 -1.187 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 N LIG 1 2.691 -0.647 -0.264 0.00 0.00 -0.216 N ATOM 18 N LIG 1 3.164 0.623 -0.340 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 4.484 0.583 -0.432 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 4.883 -0.724 -0.373 0.00 0.00 +0.167 A ATOM 21 C LIG 1 3.754 -1.516 -0.288 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 6.260 -1.203 -0.477 0.00 0.00 +0.268 C ATOM 23 N LIG 1 7.313 -0.322 -0.193 0.00 0.00 -0.294 N ATOM 24 C LIG 1 8.668 -0.846 -0.373 0.00 0.00 +0.123 C ATOM 25 C LIG 1 9.717 0.271 -0.521 0.00 0.00 +0.103 C ATOM 26 N LIG 1 9.652 1.247 0.585 0.00 0.00 -0.302 NA ATOM 27 C LIG 1 10.642 2.306 0.396 0.00 0.00 +0.105 C ATOM 28 C LIG 1 8.291 1.816 0.656 0.00 0.00 +0.103 C ATOM 29 C LIG 1 7.217 0.725 0.833 0.00 0.00 +0.123 C ATOM 30 O LIG 1 6.477 -2.362 -0.837 0.00 0.00 -0.268 OA ENDBRANCH 20 22 ENDBRANCH 6 17 BRANCH 1 32 ATOM 31 C LIG 1 -1.811 2.290 -0.161 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -1.970 0.928 -0.082 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -2.910 0.538 -0.021 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 -0.753 2.905 -0.218 0.00 0.00 -0.270 OA BRANCH 31 39 ATOM 35 C LIG 1 -6.592 3.410 -1.558 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -5.357 3.619 -0.727 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -4.206 2.822 -0.874 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -4.199 1.574 -2.081 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -3.071 3.076 -0.084 0.00 0.00 +0.057 A ATOM 40 C LIG 1 -3.073 4.142 0.832 0.00 0.00 +0.040 A ATOM 41 C LIG 1 -4.216 4.915 1.023 0.00 0.00 +0.061 A ATOM 42 C LIG 1 -5.330 4.662 0.209 0.00 0.00 +0.148 A ATOM 43 F LIG 1 -6.412 5.447 0.351 0.00 0.00 -0.203 F BRANCH 41 44 ATOM 44 N LIG 1 -4.171 6.046 1.849 0.00 0.00 -0.356 N ATOM 45 H LIG 1 -3.525 5.988 2.630 0.00 0.00 +0.142 HD ATOM 46 H LIG 1 -5.091 6.392 2.111 0.00 0.00 +0.142 HD ENDBRANCH 41 44 ENDBRANCH 31 39 ENDBRANCH 1 32 TORSDOF 6