REMARK Name = BDB022729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.666 -1.113 -0.532 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -0.350 -1.194 -0.048 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.656 -0.331 -0.511 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.355 0.617 -1.492 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.948 0.718 -1.975 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -1.947 -0.131 -1.488 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.023 -0.476 0.060 0.00 0.00 +0.244 C ATOM 8 N LIG 1 2.822 0.650 0.036 0.00 0.00 -0.307 N ATOM 9 H LIG 1 2.386 1.544 -0.148 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 2.376 -1.543 0.551 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 4.134 0.658 0.675 0.00 0.00 +0.091 C ATOM 12 C LIG 1 5.047 1.739 0.073 0.00 0.00 +0.130 C ATOM 13 N LIG 1 6.380 1.735 0.681 0.00 0.00 -0.296 N ATOM 14 C LIG 1 7.473 1.931 -0.152 0.00 0.00 +0.239 C ATOM 15 O LIG 1 7.355 2.219 -1.343 0.00 0.00 -0.271 OA ATOM 16 C LIG 1 6.450 1.464 2.118 0.00 0.00 +0.108 C ATOM 17 C LIG 1 5.111 1.660 2.821 0.00 0.00 +0.021 C ATOM 18 C LIG 1 4.000 0.813 2.201 0.00 0.00 +0.025 C BRANCH 14 19 ATOM 19 C LIG 1 8.828 1.759 0.446 0.00 0.00 +0.064 C ATOM 20 C LIG 1 9.926 1.940 -0.310 0.00 0.00 -0.007 C BRANCH 20 21 ATOM 21 C LIG 1 11.331 1.791 0.197 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 N LIG 1 12.108 0.689 -0.383 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 11.552 -0.623 -0.064 0.00 0.00 +0.104 C ATOM 24 C LIG 1 12.331 0.835 -1.820 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 19 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 N LIG 1 -2.630 -1.973 0.014 0.00 0.00 -0.283 N ATOM 26 H LIG 1 -2.262 -2.797 0.492 0.00 0.00 +0.155 HD BRANCH 25 30 ATOM 27 C LIG 1 -6.318 -4.372 1.038 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -6.029 -3.164 0.432 0.00 0.00 +0.168 A ATOM 29 N LIG 1 -4.668 -3.061 0.449 0.00 0.00 -0.183 N ATOM 30 C LIG 1 -4.007 -1.945 -0.089 0.00 0.00 +0.227 A ATOM 31 N LIG 1 -4.743 -1.002 -0.605 0.00 0.00 -0.161 NA ATOM 32 C LIG 1 -6.112 -1.154 -0.590 0.00 0.00 +0.323 A ATOM 33 N LIG 1 -4.028 -4.106 1.023 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -6.772 -2.167 -0.112 0.00 0.00 -0.175 NA ATOM 35 C LIG 1 -5.043 -4.903 1.376 0.00 0.00 +0.141 A BRANCH 27 37 ATOM 36 C LIG 1 -7.922 -5.215 2.769 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -7.671 -4.970 1.281 0.00 0.00 +0.018 C ATOM 38 C LIG 1 -7.867 -6.259 0.484 0.00 0.00 +0.012 C ENDBRANCH 27 37 BRANCH 32 39 ATOM 39 O LIG 1 -6.820 -0.130 -1.130 0.00 0.00 -0.459 OA BRANCH 39 40 ATOM 40 C LIG 1 -6.154 1.055 -1.627 0.00 0.00 +0.179 C ATOM 41 C LIG 1 -5.767 1.953 -0.446 0.00 0.00 +0.060 C ATOM 42 C LIG 1 -5.740 3.419 -0.859 0.00 0.00 +0.087 C ATOM 43 N LIG 1 -7.030 3.909 -1.362 0.00 0.00 -0.305 NA ATOM 44 C LIG 1 -7.733 4.723 -0.373 0.00 0.00 +0.104 C ATOM 45 C LIG 1 -7.909 2.847 -1.878 0.00 0.00 +0.087 C ATOM 46 C LIG 1 -7.114 1.757 -2.594 0.00 0.00 +0.060 C ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 10