REMARK Name = BDB033165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.299 -1.208 0.831 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.244 -2.153 0.526 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.247 -0.977 0.654 0.00 0.00 +0.004 C ATOM 4 C LIG 1 1.040 -1.365 1.393 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.122 -0.320 1.128 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.502 -0.285 -0.293 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.387 -0.578 -1.208 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.028 -0.182 -0.635 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.360 -0.358 1.532 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.492 -2.275 0.682 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.498 -1.663 1.441 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.631 -1.506 2.778 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.728 -2.025 3.350 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.708 -2.682 2.723 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.559 -2.794 1.388 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.443 -2.497 -0.667 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.539 -0.490 -1.610 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.470 -1.397 -1.499 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.397 -1.310 -2.398 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.365 -0.315 -3.375 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.438 0.556 -3.490 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.435 1.482 -4.457 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.533 0.459 -2.641 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.309 0.394 -0.065 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.792 -0.646 -0.853 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.378 -1.718 -1.010 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -6.628 1.620 0.424 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.247 1.390 1.026 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.630 2.771 -0.579 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.683 -0.501 1.803 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.669 0.186 0.446 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.213 0.953 -0.663 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.451 1.314 0.210 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.370 0.229 0.395 0.00 0.00 -0.373 OA ATOM 35 C LIG 1 6.048 -0.181 -0.800 0.00 0.00 +0.182 C ATOM 36 C LIG 1 6.902 0.968 -1.359 0.00 0.00 +0.100 C ATOM 37 C LIG 1 6.044 2.221 -1.558 0.00 0.00 +0.027 C ATOM 38 C LIG 1 5.200 2.542 -0.324 0.00 0.00 +0.035 C BRANCH 36 39 ATOM 39 N LIG 1 8.018 1.265 -0.458 0.00 0.00 -0.294 N ATOM 40 H LIG 1 7.739 1.484 0.490 0.00 0.00 +0.151 HD ATOM 41 C LIG 1 9.154 0.498 -0.509 0.00 0.00 +0.300 C ATOM 42 N LIG 1 10.025 0.842 0.490 0.00 0.00 -0.291 N ATOM 43 H LIG 1 9.968 1.806 0.786 0.00 0.00 +0.151 HD ATOM 44 O LIG 1 9.377 -0.368 -1.341 0.00 0.00 -0.253 OA BRANCH 42 45 ATOM 45 C LIG 1 11.323 0.175 0.578 0.00 0.00 +0.218 C BRANCH 45 46 ATOM 46 C LIG 1 11.313 -1.225 1.201 0.00 0.00 +0.405 C ATOM 47 F LIG 1 10.814 -1.189 2.460 0.00 0.00 -0.169 F ATOM 48 F LIG 1 10.598 -2.123 0.497 0.00 0.00 -0.169 F ATOM 49 F LIG 1 12.581 -1.698 1.294 0.00 0.00 -0.169 F ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11