REMARK Name = BDB057696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.808 3.700 -0.360 0.00 0.00 +0.125 A ATOM 2 C LIG 1 0.906 2.778 0.199 0.00 0.00 +0.012 A ATOM 3 C LIG 1 1.412 1.603 0.789 0.00 0.00 +0.012 A ATOM 4 C LIG 1 2.777 1.302 0.768 0.00 0.00 -0.046 A ATOM 5 C LIG 1 3.656 2.217 0.188 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.177 3.410 -0.363 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.254 4.842 -0.876 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.138 5.840 -1.386 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 2.139 8.143 -2.413 0.00 0.00 +0.007 C ATOM 10 C LIG 1 1.288 7.020 -1.848 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.583 3.042 0.222 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 -1.343 1.830 -0.019 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -0.931 1.148 -0.641 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -2.688 1.761 0.252 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -3.334 2.687 0.728 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 -3.357 0.476 -0.098 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -4.724 0.491 -0.387 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -5.388 -0.695 -0.717 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -4.705 -1.923 -0.754 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -3.335 -1.924 -0.443 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -2.664 -0.740 -0.114 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 -5.406 -3.171 -1.100 0.00 0.00 -0.015 A ATOM 23 C LIG 1 -5.324 -4.301 -0.271 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -5.991 -5.475 -0.611 0.00 0.00 +0.124 A ATOM 25 F LIG 1 -5.898 -6.540 0.196 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -6.750 -5.561 -1.770 0.00 0.00 +0.038 A ATOM 27 C LIG 1 -6.845 -4.452 -2.607 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -6.178 -3.268 -2.272 0.00 0.00 +0.009 A ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 29 ATOM 29 C LIG 1 3.273 -0.009 1.338 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 3.589 -1.052 0.252 0.00 0.00 +0.106 C BRANCH 30 31 ATOM 31 C LIG 1 2.335 -1.575 -0.419 0.00 0.00 +0.308 C ATOM 32 O LIG 1 1.178 -1.474 -0.047 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 2.612 -2.214 -1.577 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 1.734 -2.481 -1.919 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 C LIG 1 4.447 -2.216 0.780 0.00 0.00 +0.050 C BRANCH 35 36 ATOM 36 C LIG 1 3.849 -3.005 1.921 0.00 0.00 -0.047 A ATOM 37 C LIG 1 2.976 -4.072 1.671 0.00 0.00 +0.003 A ATOM 38 C LIG 1 2.413 -4.791 2.726 0.00 0.00 +0.000 A ATOM 39 C LIG 1 2.720 -4.455 4.043 0.00 0.00 +0.000 A ATOM 40 C LIG 1 3.593 -3.401 4.305 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.156 -2.680 3.250 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 13