REMARK Name = BDB040933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.618 -1.112 -0.472 0.00 0.00 -0.243 N ATOM 2 C LIG 1 -2.184 -0.242 0.469 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.456 0.612 1.275 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.405 1.497 1.830 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.644 1.194 1.429 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.170 2.673 2.704 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.025 0.542 1.397 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.522 -0.814 0.847 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.520 0.006 0.775 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.222 -1.264 -0.438 0.00 0.00 +0.243 C ATOM 11 O LIG 1 0.396 -1.822 -1.352 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.608 1.781 0.729 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.523 2.568 1.458 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.115 3.697 0.888 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.800 4.048 -0.417 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.368 5.130 -0.966 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.909 3.289 -1.162 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.318 2.158 -0.593 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.660 -0.838 0.664 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.941 -0.268 0.678 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -7.072 -1.082 0.597 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.931 -2.467 0.524 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.662 -3.042 0.545 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.525 -2.233 0.625 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.965 -0.870 0.603 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.248 -1.185 -0.320 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.875 -0.792 1.628 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.546 -0.661 2.801 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.310 -0.890 1.250 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.777 -0.462 -0.000 0.00 0.00 +0.025 A ATOM 31 C LIG 1 6.142 -0.564 -0.324 0.00 0.00 +0.056 A ATOM 32 C LIG 1 7.032 -1.078 0.633 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.570 -1.489 1.884 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.214 -1.391 2.194 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 6.648 -0.083 -1.662 0.00 0.00 +0.417 C ATOM 36 F LIG 1 6.963 1.241 -1.652 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.771 -0.734 -2.074 0.00 0.00 -0.166 F ATOM 38 F LIG 1 5.738 -0.246 -2.662 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 39 ATOM 39 C LIG 1 -2.290 -1.609 -1.680 0.00 0.00 +0.235 C BRANCH 39 40 ATOM 40 C LIG 1 -2.032 -0.735 -2.904 0.00 0.00 +0.325 C ATOM 41 O LIG 1 -1.704 0.444 -2.883 0.00 0.00 -0.249 OA BRANCH 40 43 ATOM 42 C LIG 1 -2.082 -0.717 -5.246 0.00 0.00 +0.280 C ATOM 43 O LIG 1 -2.286 -1.452 -4.038 0.00 0.00 -0.467 OA ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 8