REMARK Name = BDB038394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.959 0.749 -0.283 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.261 1.359 0.002 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.540 2.437 0.494 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.306 0.425 -0.445 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.680 0.569 -0.383 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.472 -0.474 -0.881 0.00 0.00 -0.032 A ATOM 7 C LIG 1 2.851 -1.629 -1.419 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.451 -1.762 -1.472 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.694 -0.707 -0.973 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.790 -0.556 -0.887 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.465 2.826 1.241 0.00 0.00 +0.217 A ATOM 12 N LIG 1 -2.268 2.383 0.821 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 -2.221 1.263 0.083 0.00 0.00 +0.132 A ATOM 14 C LIG 1 -3.392 0.605 -0.302 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -4.644 1.063 0.132 0.00 0.00 -0.009 A ATOM 16 C LIG 1 -4.662 2.208 0.932 0.00 0.00 +0.075 A BRANCH 15 17 ATOM 17 C LIG 1 -5.905 0.381 -0.246 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -6.144 -1.008 -0.057 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -7.394 -1.551 -0.407 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -8.379 -0.750 -0.970 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -9.556 -1.293 -1.305 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -8.159 0.598 -1.192 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -6.934 1.158 -0.829 0.00 0.00 +0.012 A BRANCH 18 24 ATOM 24 C LIG 1 -5.139 -1.904 0.525 0.00 0.00 +0.164 A ATOM 25 N LIG 1 -4.657 -3.060 -0.047 0.00 0.00 -0.317 N ATOM 26 C LIG 1 -4.993 -3.625 -1.327 0.00 0.00 +0.152 C ATOM 27 C LIG 1 -3.720 -3.554 0.808 0.00 0.00 +0.225 A ATOM 28 N LIG 1 -3.609 -2.757 1.842 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -4.499 -1.724 1.666 0.00 0.00 -0.129 NA ENDBRANCH 18 24 ENDBRANCH 15 17 BRANCH 11 30 ATOM 30 O LIG 1 -3.548 3.972 2.008 0.00 0.00 -0.477 OA BRANCH 30 32 ATOM 31 C LIG 1 -1.777 5.489 1.318 0.00 0.00 +0.048 C ATOM 32 C LIG 1 -2.283 4.528 2.381 0.00 0.00 +0.227 C ENDBRANCH 30 32 ENDBRANCH 11 30 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 0.790 -2.987 -2.040 0.00 0.00 +0.418 C ATOM 34 F LIG 1 1.657 -3.938 -2.481 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -0.025 -3.606 -1.139 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -0.012 -2.689 -3.102 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 4.982 -0.379 -0.836 0.00 0.00 +0.116 C BRANCH 37 38 ATOM 38 N LIG 1 5.526 -1.380 0.079 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 5.200 -1.151 1.023 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 6.996 -1.386 0.101 0.00 0.00 +0.116 C BRANCH 40 41 ATOM 41 C LIG 1 7.585 -0.285 1.003 0.00 0.00 +0.078 C ATOM 42 C LIG 1 7.821 1.101 0.333 0.00 0.00 +0.036 C ATOM 43 C LIG 1 9.171 1.165 1.068 0.00 0.00 +0.006 C ATOM 44 C LIG 1 9.132 -0.370 1.157 0.00 0.00 +0.036 C BRANCH 41 45 ATOM 45 O LIG 1 6.850 -0.231 2.255 0.00 0.00 -0.387 OA ATOM 46 H LIG 1 7.015 -1.091 2.681 0.00 0.00 +0.210 HD ENDBRANCH 41 45 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 11