REMARK Name = BDB008337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.125 -1.125 1.461 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -0.925 -0.305 1.562 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.112 -0.741 0.529 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.262 -2.274 0.410 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.473 -2.973 1.573 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.953 -2.576 1.610 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.740 -0.791 0.635 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -5.754 0.270 -0.278 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -4.525 0.875 -0.582 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.330 0.422 -0.004 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.300 -0.660 0.884 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.535 -1.259 1.179 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.031 0.839 -0.897 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -7.910 -0.191 -1.528 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.294 0.288 -1.815 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -9.374 1.379 -2.896 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.036 0.747 -0.519 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.169 1.630 0.302 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.476 2.536 1.351 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.263 3.080 1.783 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.183 4.013 2.823 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -9.377 4.404 3.436 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -10.600 3.880 3.025 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -7.265 2.522 1.014 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -6.279 2.711 1.128 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -10.664 2.945 1.986 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -7.803 1.639 0.118 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -7.244 -0.844 -2.678 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -7.964 -2.060 -3.278 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -9.017 -1.663 -4.039 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -7.117 -2.708 -4.125 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -7.269 -1.186 2.322 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.910 -1.427 0.962 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 1.733 -2.754 0.351 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.392 -2.645 -0.965 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.612 -3.510 -0.993 0.00 0.00 +0.110 C ATOM 37 C LIG 1 4.915 -2.842 -1.509 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.138 -1.589 -0.760 0.00 0.00 -0.318 N ATOM 39 C LIG 1 6.455 -1.127 -0.739 0.00 0.00 +0.073 A ATOM 40 C LIG 1 7.518 -1.925 -1.264 0.00 0.00 +0.142 A ATOM 41 O LIG 1 7.316 -3.179 -1.806 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 8.842 -1.483 -1.290 0.00 0.00 +0.061 A ATOM 43 C LIG 1 9.100 -0.248 -0.739 0.00 0.00 +0.045 A ATOM 44 C LIG 1 10.380 0.453 -0.591 0.00 0.00 +0.248 C ATOM 45 N LIG 1 10.104 1.671 0.004 0.00 0.00 -0.282 N ATOM 46 C LIG 1 8.704 1.787 0.388 0.00 0.00 +0.144 C ATOM 47 O LIG 1 11.460 -0.001 -0.908 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 8.106 0.542 -0.172 0.00 0.00 -0.016 A ATOM 49 C LIG 1 6.786 0.115 -0.165 0.00 0.00 +0.032 A ATOM 50 C LIG 1 3.999 -0.663 -0.709 0.00 0.00 +0.121 C ATOM 51 C LIG 1 6.110 -3.778 -1.317 0.00 0.00 +0.252 C ATOM 52 C LIG 1 2.738 -1.271 -1.374 0.00 0.00 +0.103 C BRANCH 45 53 ATOM 53 C LIG 1 11.098 2.626 0.481 0.00 0.00 +0.163 C ATOM 54 C LIG 1 11.894 2.024 1.638 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.362 1.698 2.700 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.233 1.810 1.432 0.00 0.00 -0.255 N ATOM 57 H LIG 1 13.739 1.403 2.205 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.960 1.988 0.285 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.163 1.736 0.266 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.225 2.478 -0.936 0.00 0.00 +0.098 C ATOM 61 C LIG 1 11.972 3.264 -0.595 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8