REMARK Name = BDB003450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.751 -1.068 0.539 0.00 0.00 +0.143 A ATOM 2 N LIG 1 0.273 -0.148 0.714 0.00 0.00 -0.320 N ATOM 3 C LIG 1 1.363 -0.590 -0.009 0.00 0.00 +0.069 A ATOM 4 C LIG 1 0.917 -1.754 -0.624 0.00 0.00 +0.090 A ATOM 5 C LIG 1 1.778 -2.477 -1.465 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.093 -2.022 -1.673 0.00 0.00 -0.033 A ATOM 7 C LIG 1 3.517 -0.850 -1.027 0.00 0.00 +0.006 A ATOM 8 C LIG 1 2.669 -0.117 -0.186 0.00 0.00 +0.028 A ATOM 9 N LIG 1 -0.376 -2.033 -0.279 0.00 0.00 -0.227 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.016 -2.816 -2.576 0.00 0.00 +0.109 C ATOM 11 C LIG 1 4.628 -2.010 -3.717 0.00 0.00 +0.214 C ATOM 12 C LIG 1 4.742 -2.805 -5.013 0.00 0.00 +0.056 C ATOM 13 O LIG 1 5.954 -1.664 -3.278 0.00 0.00 -0.390 OA ATOM 14 N LIG 1 6.347 -2.584 -2.275 0.00 0.00 -0.093 NA ATOM 15 C LIG 1 5.283 -3.217 -1.901 0.00 0.00 +0.066 C ATOM 16 C LIG 1 5.303 -4.269 -0.840 0.00 0.00 +0.065 C ENDBRANCH 6 10 BRANCH 1 19 ATOM 17 C LIG 1 -4.399 -0.294 1.284 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -3.164 -0.336 0.595 0.00 0.00 +0.034 A ATOM 19 C LIG 1 -2.064 -1.000 1.187 0.00 0.00 +0.029 A ATOM 20 C LIG 1 -2.214 -1.623 2.434 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -3.432 -1.574 3.106 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.518 -0.907 2.537 0.00 0.00 +0.046 A BRANCH 18 23 ATOM 23 C LIG 1 -3.027 0.313 -0.734 0.00 0.00 -0.015 C ATOM 24 C LIG 1 -2.978 1.761 -0.898 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -2.567 2.321 -2.047 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -2.149 1.466 -3.210 0.00 0.00 +0.227 C ATOM 27 F LIG 1 -2.393 2.107 -4.388 0.00 0.00 -0.238 F ATOM 28 C LIG 1 -2.824 0.079 -3.213 0.00 0.00 +0.227 C ATOM 29 F LIG 1 -4.059 0.171 -3.789 0.00 0.00 -0.238 F ATOM 30 C LIG 1 -2.987 -0.479 -1.826 0.00 0.00 +0.021 C ENDBRANCH 18 23 BRANCH 17 32 ATOM 31 C LIG 1 -6.736 0.185 1.170 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -5.422 0.385 0.668 0.00 0.00 -0.494 OA ENDBRANCH 17 32 ENDBRANCH 1 19 BRANCH 2 33 ATOM 33 C LIG 1 0.193 1.062 1.530 0.00 0.00 +0.089 C ATOM 34 C LIG 1 0.469 2.350 0.743 0.00 0.00 +0.027 C ATOM 35 C LIG 1 0.149 3.601 1.573 0.00 0.00 +0.033 C ATOM 36 C LIG 1 0.390 3.419 3.082 0.00 0.00 +0.118 C ATOM 37 C LIG 1 1.458 2.354 3.343 0.00 0.00 +0.033 C ATOM 38 C LIG 1 1.062 0.976 2.798 0.00 0.00 +0.027 C BRANCH 36 39 ATOM 39 O LIG 1 -0.812 2.973 3.724 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -1.678 4.039 4.093 0.00 0.00 +0.194 C ENDBRANCH 36 39 ENDBRANCH 2 33 TORSDOF 6