REMARK Name = BDB054348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.149 0.565 1.347 0.00 0.00 -0.307 N ATOM 2 H LIG 1 -1.014 0.495 0.350 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.085 0.498 2.215 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -0.208 0.497 3.435 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.266 0.393 1.598 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.275 -0.258 2.310 0.00 0.00 +0.013 A ATOM 7 C LIG 1 3.562 -0.380 1.769 0.00 0.00 +0.005 A ATOM 8 C LIG 1 3.878 0.155 0.509 0.00 0.00 -0.041 A ATOM 9 C LIG 1 2.849 0.826 -0.182 0.00 0.00 +0.005 A ATOM 10 C LIG 1 1.561 0.948 0.351 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 5.281 0.046 -0.112 0.00 0.00 -0.003 C ATOM 12 C LIG 1 5.203 -0.679 -1.488 0.00 0.00 +0.015 C ATOM 13 C LIG 1 6.586 -0.747 -2.160 0.00 0.00 -0.010 C ATOM 14 C LIG 1 7.121 0.679 -2.365 0.00 0.00 +0.007 C ATOM 15 C LIG 1 7.257 1.392 -1.010 0.00 0.00 -0.010 C ATOM 16 C LIG 1 8.220 0.600 -0.115 0.00 0.00 +0.007 C ATOM 17 C LIG 1 7.684 -0.822 0.098 0.00 0.00 -0.010 C ATOM 18 C LIG 1 7.552 -1.528 -1.259 0.00 0.00 +0.007 C ATOM 19 C LIG 1 5.876 1.467 -0.335 0.00 0.00 +0.015 C ATOM 20 C LIG 1 6.300 -0.746 0.766 0.00 0.00 +0.015 C ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 -2.499 0.729 1.834 0.00 0.00 +0.143 C BRANCH 21 23 ATOM 22 C LIG 1 -3.871 1.727 -0.063 0.00 0.00 +0.125 A ATOM 23 C LIG 1 -3.499 0.613 0.711 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -4.036 -0.651 0.406 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -4.952 -0.814 -0.641 0.00 0.00 -0.046 A ATOM 26 C LIG 1 -5.326 0.305 -1.389 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.787 1.564 -1.106 0.00 0.00 +0.046 A BRANCH 22 28 ATOM 28 O LIG 1 -3.277 2.914 0.274 0.00 0.00 -0.492 OA BRANCH 28 30 ATOM 29 C LIG 1 -2.913 5.262 0.139 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -3.669 4.082 -0.444 0.00 0.00 +0.225 C ENDBRANCH 28 30 ENDBRANCH 22 28 BRANCH 25 31 ATOM 31 C LIG 1 -5.544 -2.172 -0.940 0.00 0.00 +0.049 C BRANCH 31 32 ATOM 32 C LIG 1 -6.944 -2.362 -0.331 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 -6.825 -2.450 1.174 0.00 0.00 +0.308 C ATOM 34 O LIG 1 -6.078 -3.181 1.804 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -7.679 -1.627 1.813 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -7.488 -1.774 2.763 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 C LIG 1 -7.598 -3.642 -0.873 0.00 0.00 +0.011 C ATOM 38 C LIG 1 -9.060 -3.776 -0.465 0.00 0.00 +0.004 C ENDBRANCH 32 37 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 11