REMARK Name = BDB040139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.026 -1.681 0.323 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.071 -2.677 -0.682 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.908 -3.111 -1.347 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.701 -2.525 -0.973 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.680 -2.773 -1.488 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.507 -1.865 -0.705 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.734 -1.127 0.200 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.049 -0.284 1.020 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.660 -1.552 0.018 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.792 -1.114 0.678 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.916 -1.782 -0.885 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.705 -0.893 -0.138 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.110 -0.780 -0.286 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.701 -1.615 -1.249 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.945 -2.506 -2.008 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.565 -2.589 -1.825 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.966 0.260 0.601 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.621 0.296 2.119 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.027 0.245 2.474 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.346 -0.208 1.136 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.963 1.663 -0.034 0.00 0.00 +0.246 C ATOM 22 F LIG 1 6.213 2.594 0.936 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 6.941 1.812 -1.170 0.00 0.00 +0.148 A ATOM 24 N LIG 1 8.045 2.643 -1.150 0.00 0.00 -0.332 N ATOM 25 C LIG 1 8.474 3.505 -0.073 0.00 0.00 +0.150 C ATOM 26 C LIG 1 8.693 2.513 -2.348 0.00 0.00 +0.146 A ATOM 27 C LIG 1 7.947 1.607 -3.050 0.00 0.00 +0.231 A ATOM 28 F LIG 1 8.237 1.188 -4.286 0.00 0.00 -0.182 F ATOM 29 N LIG 1 6.875 1.175 -2.328 0.00 0.00 -0.202 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 -1.956 -4.167 -2.418 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.454 -3.723 -3.603 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.219 -5.264 -2.091 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -3.210 -4.621 -2.685 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 -4.296 -1.240 1.027 0.00 0.00 +0.120 C BRANCH 34 36 ATOM 35 C LIG 1 -5.599 0.631 1.900 0.00 0.00 +0.074 C ATOM 36 N LIG 1 -4.542 0.211 0.928 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 -4.888 0.607 -0.455 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -6.336 0.310 -0.897 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -7.324 0.861 0.040 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 -8.684 0.535 -0.379 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -7.054 0.368 1.400 0.00 0.00 +0.103 C BRANCH 35 43 ATOM 42 C LIG 1 -6.026 2.264 3.813 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -5.340 2.075 2.449 0.00 0.00 +0.001 C ATOM 44 C LIG 1 -5.741 3.243 1.546 0.00 0.00 +0.009 C ENDBRANCH 35 43 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 8