REMARK Name = BDB047198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.973 -0.104 -0.971 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.524 0.412 -0.599 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.507 1.043 0.831 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.653 0.588 1.740 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.126 -0.826 1.438 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.665 -0.907 0.075 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.991 -1.297 -0.141 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.694 -0.899 -1.064 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.489 -0.804 -0.532 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.871 -0.588 -0.494 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.753 -1.741 -0.308 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.821 -1.451 0.741 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.499 -0.080 0.554 0.00 0.00 +0.178 C ATOM 14 C LIG 1 4.055 0.593 -0.744 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.536 0.669 -0.834 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.069 -1.958 -0.379 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.928 -0.225 0.471 0.00 0.00 -0.472 OA BRANCH 17 18 ATOM 18 C LIG 1 6.583 -0.410 1.676 0.00 0.00 +0.233 A ATOM 19 C LIG 1 7.951 -0.666 1.635 0.00 0.00 +0.113 A ATOM 20 C LIG 1 8.622 -0.862 2.848 0.00 0.00 +0.026 A ATOM 21 C LIG 1 7.912 -0.794 4.045 0.00 0.00 +0.021 A ATOM 22 C LIG 1 6.552 -0.531 3.985 0.00 0.00 +0.115 A ATOM 23 N LIG 1 5.874 -0.339 2.829 0.00 0.00 -0.220 NA BRANCH 19 24 ATOM 24 C LIG 1 8.662 -0.738 0.396 0.00 0.00 +0.104 C ATOM 25 N LIG 1 9.273 -0.803 -0.588 0.00 0.00 -0.191 NA ENDBRANCH 19 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 26 ATOM 26 C LIG 1 -4.598 -2.276 0.777 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -5.833 -2.050 1.390 0.00 0.00 +0.070 A ATOM 28 C LIG 1 -6.360 -3.067 2.202 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -5.638 -4.240 2.367 0.00 0.00 +0.111 A ATOM 30 N LIG 1 -4.448 -4.473 1.780 0.00 0.00 -0.262 NA ATOM 31 C LIG 1 -3.955 -3.491 0.989 0.00 0.00 +0.124 A BRANCH 27 32 ATOM 32 C LIG 1 -6.584 -0.761 1.198 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -5.794 0.343 1.271 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -7.527 -0.574 2.168 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -7.263 -0.694 0.025 0.00 0.00 -0.166 F ENDBRANCH 27 32 ENDBRANCH 7 26 BRANCH 1 36 ATOM 36 C LIG 1 -2.079 -0.687 -2.420 0.00 0.00 +0.027 C BRANCH 36 38 ATOM 37 C LIG 1 -2.312 -2.651 -3.982 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -1.805 -2.179 -2.621 0.00 0.00 -0.001 C ENDBRANCH 36 38 ENDBRANCH 1 36 BRANCH 2 39 ATOM 39 O LIG 1 -0.028 1.316 -1.628 0.00 0.00 -0.475 OA BRANCH 39 40 ATOM 40 C LIG 1 -0.544 2.580 -1.710 0.00 0.00 +0.122 A ATOM 41 C LIG 1 0.208 3.643 -1.207 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -0.254 4.957 -1.327 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -1.465 5.230 -1.979 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -2.183 4.160 -2.534 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -1.716 2.848 -2.413 0.00 0.00 +0.046 A BRANCH 43 46 ATOM 46 C LIG 1 -1.952 6.650 -2.122 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -3.283 6.739 -2.391 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -1.750 7.392 -0.998 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -1.321 7.318 -3.125 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11