REMARK Name = BDB039996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.993 -1.276 -0.265 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.439 -0.211 0.525 0.00 0.00 +0.252 C ATOM 3 O LIG 1 0.830 0.591 1.209 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.900 -0.166 0.400 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.792 0.702 1.000 0.00 0.00 +0.059 A ATOM 6 C LIG 1 5.139 0.530 0.695 0.00 0.00 +0.130 A ATOM 7 C LIG 1 5.573 -0.500 -0.161 0.00 0.00 +0.059 A ATOM 8 C LIG 1 4.651 -1.375 -0.761 0.00 0.00 +0.064 A ATOM 9 C LIG 1 3.303 -1.183 -0.462 0.00 0.00 -0.006 A ATOM 10 C LIG 1 2.103 -1.940 -0.935 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.763 -1.514 0.154 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -1.409 -1.115 0.285 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.353 -1.706 -0.428 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.671 -2.744 -1.310 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -1.992 -3.157 -1.483 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.018 -2.546 -0.766 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -3.951 -0.778 1.009 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.132 -1.667 1.487 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.598 -1.734 2.829 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -3.669 -0.663 2.537 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -4.354 0.499 0.258 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -4.699 0.113 -1.013 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -6.170 2.405 -1.373 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -6.236 2.183 0.048 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -5.452 1.348 0.808 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -5.828 1.474 2.066 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -6.865 2.371 2.126 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -7.100 2.788 0.906 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 5.091 -2.475 -1.688 0.00 0.00 +0.418 C ATOM 30 F LIG 1 6.436 -2.538 -1.870 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.708 -3.704 -1.246 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.546 -2.343 -2.929 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 O LIG 1 6.058 1.351 1.300 0.00 0.00 -0.453 OA BRANCH 33 34 ATOM 34 C LIG 1 6.678 2.320 0.590 0.00 0.00 +0.165 A ATOM 35 C LIG 1 6.399 2.765 -0.680 0.00 0.00 +0.151 A ATOM 36 N LIG 1 7.300 3.765 -0.921 0.00 0.00 -0.281 N ATOM 37 H LIG 1 7.397 4.333 -1.756 0.00 0.00 +0.188 HD ATOM 38 N LIG 1 8.139 3.994 0.105 0.00 0.00 -0.179 NA ATOM 39 C LIG 1 7.748 3.115 1.033 0.00 0.00 +0.180 A ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7