REMARK Name = BDB046535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.235 -0.214 -0.745 0.00 0.00 -0.265 N ATOM 2 C LIG 1 1.391 1.149 -0.355 0.00 0.00 +0.078 A ATOM 3 C LIG 1 0.423 1.742 0.470 0.00 0.00 +0.143 A ATOM 4 C LIG 1 0.569 3.053 0.927 0.00 0.00 +0.047 A ATOM 5 C LIG 1 1.675 3.806 0.543 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.639 3.240 -0.284 0.00 0.00 +0.002 A ATOM 7 O LIG 1 -0.680 1.076 0.933 0.00 0.00 -0.478 OA ATOM 8 C LIG 1 -1.073 0.009 0.079 0.00 0.00 +0.262 C ATOM 9 C LIG 1 2.502 1.919 -0.726 0.00 0.00 +0.027 A ATOM 10 C LIG 1 0.071 -0.900 -0.395 0.00 0.00 +0.261 C ATOM 11 O LIG 1 -0.064 -2.115 -0.545 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 2.330 -0.971 -1.346 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 C LIG 1 3.317 -1.481 -0.291 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C LIG 1 4.499 -2.201 -0.939 0.00 0.00 +0.002 C BRANCH 14 15 ATOM 15 C LIG 1 5.464 -2.832 0.066 0.00 0.00 +0.006 C BRANCH 15 16 ATOM 16 C LIG 1 6.042 -1.938 1.168 0.00 0.00 +0.075 C BRANCH 16 18 ATOM 17 C LIG 1 6.467 0.372 0.091 0.00 0.00 +0.085 C ATOM 18 C LIG 1 7.042 -0.869 0.737 0.00 0.00 +0.246 C ATOM 19 F LIG 1 7.717 -0.465 1.853 0.00 0.00 -0.206 F ATOM 20 F LIG 1 7.973 -1.415 -0.086 0.00 0.00 -0.206 F ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 8 21 ATOM 21 C LIG 1 -2.145 -0.811 0.813 0.00 0.00 +0.095 C BRANCH 21 22 ATOM 22 C LIG 1 -3.401 0.009 1.098 0.00 0.00 +0.233 C BRANCH 22 23 ATOM 23 O LIG 1 -4.006 0.344 -0.161 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -5.212 0.974 0.008 0.00 0.00 +0.124 A ATOM 25 C LIG 1 -6.361 0.357 -0.510 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -7.595 1.010 -0.375 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -7.672 2.259 0.245 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.517 2.873 0.728 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -5.284 2.236 0.602 0.00 0.00 +0.046 A BRANCH 25 30 ATOM 30 C LIG 1 -6.277 -0.989 -1.185 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -5.990 -2.116 -0.213 0.00 0.00 +0.309 C ATOM 32 O LIG 1 -6.598 -2.304 0.832 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.997 -2.948 -0.616 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -4.555 -2.683 -1.446 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 13