REMARK Name = BDB060251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.453 -0.988 0.722 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.567 0.111 1.434 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.200 0.112 1.327 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.637 0.866 1.714 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.259 -0.829 1.036 0.00 0.00 -0.274 OA BRANCH 2 8 ATOM 6 C LIG 1 -5.387 1.295 0.988 0.00 0.00 +0.237 C ATOM 7 N LIG 1 -4.620 1.246 2.135 0.00 0.00 -0.286 N ATOM 8 C LIG 1 -3.164 1.382 2.075 0.00 0.00 +0.165 C ATOM 9 C LIG 1 -2.722 1.504 3.532 0.00 0.00 +0.070 C ATOM 10 C LIG 1 -3.953 2.041 4.241 0.00 0.00 +0.186 C ATOM 11 F LIG 1 -3.942 1.669 5.541 0.00 0.00 -0.244 F ATOM 12 C LIG 1 -5.109 1.389 3.497 0.00 0.00 +0.145 C ATOM 13 O LIG 1 -4.905 1.621 -0.098 0.00 0.00 -0.274 OA BRANCH 6 14 ATOM 14 C LIG 1 -6.810 0.715 1.094 0.00 0.00 +0.170 C BRANCH 14 16 ATOM 15 C LIG 1 -8.351 2.468 0.295 0.00 0.00 +0.231 C ATOM 16 N LIG 1 -7.689 1.277 0.081 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -7.458 1.089 -0.894 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -8.299 3.073 1.363 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -9.116 2.993 -0.924 0.00 0.00 +0.200 C BRANCH 19 22 ATOM 20 C LIG 1 -9.780 1.155 -4.173 0.00 0.00 +0.109 C ATOM 21 C LIG 1 -9.520 2.324 -3.261 0.00 0.00 +0.210 C ATOM 22 N LIG 1 -9.272 1.974 -1.956 0.00 0.00 -0.307 N ATOM 23 H LIG 1 -9.505 1.033 -1.656 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -9.543 3.483 -3.658 0.00 0.00 -0.276 OA ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 14 16 BRANCH 14 25 ATOM 25 C LIG 1 -6.704 -0.806 1.008 0.00 0.00 +0.152 C BRANCH 25 26 ATOM 26 C LIG 1 -6.373 -1.287 -0.383 0.00 0.00 +0.307 C ATOM 27 O LIG 1 -7.215 -1.382 -1.268 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 O LIG 1 -5.080 -1.611 -0.591 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 -4.455 -1.393 0.151 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 14 25 ENDBRANCH 6 14 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 0.954 -1.020 1.360 0.00 0.00 +0.234 C ATOM 31 N LIG 1 1.658 -2.180 1.123 0.00 0.00 -0.300 N ATOM 32 H LIG 1 1.282 -2.795 0.394 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 1.390 -0.080 2.023 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 3.107 -2.251 1.322 0.00 0.00 +0.187 C BRANCH 34 35 ATOM 35 C LIG 1 3.802 -1.951 -0.031 0.00 0.00 +0.236 C ATOM 36 N LIG 1 5.160 -2.153 -0.052 0.00 0.00 -0.305 N ATOM 37 H LIG 1 5.629 -2.425 0.810 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 3.192 -1.514 -1.008 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 5.987 -1.785 -1.183 0.00 0.00 +0.200 C BRANCH 39 40 ATOM 40 C LIG 1 6.934 -0.646 -0.800 0.00 0.00 +0.231 C ATOM 41 N LIG 1 7.377 0.100 -1.865 0.00 0.00 -0.303 N ATOM 42 H LIG 1 6.912 0.024 -2.769 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 7.321 -0.460 0.352 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 8.287 1.233 -1.711 0.00 0.00 +0.159 C BRANCH 44 45 ATOM 45 C LIG 1 8.124 2.124 -2.959 0.00 0.00 +0.231 C ATOM 46 O LIG 1 7.463 1.791 -3.942 0.00 0.00 -0.274 OA ATOM 47 N LIG 1 8.776 3.321 -2.926 0.00 0.00 -0.328 N ATOM 48 H LIG 1 8.649 3.963 -3.696 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 9.237 3.659 -2.080 0.00 0.00 +0.145 HD ENDBRANCH 44 45 BRANCH 44 50 ATOM 50 C LIG 1 9.745 0.755 -1.555 0.00 0.00 +0.043 C BRANCH 50 51 ATOM 51 C LIG 1 10.307 0.994 -0.151 0.00 0.00 +0.123 C BRANCH 51 52 ATOM 52 C LIG 1 10.622 2.446 0.088 0.00 0.00 +0.305 C ATOM 53 O LIG 1 10.136 3.408 -0.489 0.00 0.00 -0.251 OA BRANCH 52 54 ATOM 54 O LIG 1 11.530 2.618 1.069 0.00 0.00 -0.481 OA ATOM 55 H LIG 1 11.651 3.590 1.138 0.00 0.00 +0.295 HD ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 44 50 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 56 ATOM 56 C LIG 1 3.518 -3.600 1.947 0.00 0.00 +0.141 C ATOM 57 C LIG 1 3.411 -4.794 1.006 0.00 0.00 +0.040 C BRANCH 56 58 ATOM 58 O LIG 1 4.862 -3.533 2.445 0.00 0.00 -0.390 OA ATOM 59 H LIG 1 4.838 -3.024 3.276 0.00 0.00 +0.210 HD ENDBRANCH 56 58 ENDBRANCH 34 56 ENDBRANCH 31 34 ENDBRANCH 1 30 BRANCH 1 60 ATOM 60 C LIG 1 -0.355 -0.799 -0.805 0.00 0.00 +0.043 C BRANCH 60 61 ATOM 61 C LIG 1 -1.234 -1.769 -1.602 0.00 0.00 +0.123 C BRANCH 61 62 ATOM 62 C LIG 1 -0.815 -3.208 -1.419 0.00 0.00 +0.305 C ATOM 63 O LIG 1 0.122 -3.575 -0.721 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 -1.602 -4.072 -2.094 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 -2.333 -3.647 -2.587 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 26