REMARK Name = BDB037321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.587 0.040 1.547 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.619 -0.503 0.653 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.830 -0.851 0.754 0.00 0.00 +0.083 C ATOM 4 C LIG 1 1.408 -1.145 -0.650 0.00 0.00 +0.172 C ATOM 5 C LIG 1 0.489 -2.134 -1.399 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.891 -1.843 -1.405 0.00 0.00 -0.254 N ATOM 7 O LIG 1 0.979 -3.067 -2.041 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.357 -0.944 -0.432 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -2.616 -0.382 -0.284 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -2.820 -0.046 1.013 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.601 0.216 1.506 0.00 0.00 -0.037 A ATOM 12 C LIG 1 2.444 -0.178 2.566 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.191 0.765 3.276 0.00 0.00 +0.038 A ATOM 14 C LIG 1 3.110 2.107 2.928 0.00 0.00 +0.123 A ATOM 15 F LIG 1 3.812 3.011 3.624 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.303 2.521 1.878 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.553 1.580 1.167 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -3.584 -0.024 -1.262 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.911 0.201 -0.869 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.869 0.570 -1.817 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.501 0.745 -3.150 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.173 0.563 -3.539 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.212 0.181 -2.599 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 1.547 0.028 -1.534 0.00 0.00 -0.299 N ATOM 25 H LIG 1 0.689 0.510 -1.780 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.498 0.180 -2.512 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.292 0.896 -3.484 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.794 -0.503 -2.347 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.628 -0.155 -1.277 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.850 -0.816 -1.098 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.216 -1.819 -2.011 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.383 -2.151 -3.085 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.172 -1.487 -3.261 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.767 -0.463 0.047 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.024 -1.532 0.850 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.978 -0.012 -0.375 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.268 0.503 0.865 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -1.759 -2.782 -2.124 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -2.061 -4.027 -1.297 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 -1.405 0.556 2.955 0.00 0.00 +0.165 C BRANCH 40 42 ATOM 41 C LIG 1 -2.154 2.851 2.722 0.00 0.00 +0.239 C ATOM 42 N LIG 1 -2.371 1.605 3.286 0.00 0.00 -0.295 N ATOM 43 C LIG 1 -3.644 1.182 3.854 0.00 0.00 +0.132 C ATOM 44 O LIG 1 -1.108 3.195 2.174 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 -4.225 3.805 1.871 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -3.265 3.824 2.805 0.00 0.00 +0.060 C ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 9