REMARK Name = BDB053598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.303 1.064 0.568 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.180 1.279 0.066 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.890 -0.055 -0.252 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.226 0.181 -0.807 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.335 -0.340 -0.147 0.00 0.00 +0.219 C ATOM 6 O LIG 1 3.233 -0.898 0.947 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.279 0.964 -2.040 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.973 1.702 -2.331 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.402 2.321 -1.058 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.705 -0.161 -0.804 0.00 0.00 +0.079 C ATOM 11 C LIG 1 4.850 -0.919 -2.138 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.176 -1.674 -2.072 0.00 0.00 +0.132 C ATOM 13 C LIG 1 6.952 -1.009 -0.926 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.850 -0.685 0.076 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 7.995 -1.863 -0.355 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 7.546 -2.609 0.182 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 8.509 -1.327 0.346 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 5.922 -3.046 -1.775 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.805 -3.431 -1.613 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.165 0.275 -0.452 0.00 0.00 -0.005 A ATOM 21 C LIG 1 -2.565 -1.089 -0.312 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.332 -1.681 -1.342 0.00 0.00 +0.131 A ATOM 23 F LIG 1 -3.725 -2.962 -1.236 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -3.713 -0.991 -2.486 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -3.334 0.330 -2.632 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -2.576 0.946 -1.634 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -2.252 -1.953 0.840 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -1.137 -2.807 0.819 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -0.838 -3.643 1.905 0.00 0.00 -0.050 A ATOM 30 C LIG 1 0.358 -4.545 1.854 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -1.697 -3.658 3.008 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -2.822 -2.834 3.036 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -3.098 -1.990 1.960 0.00 0.00 +0.008 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -1.184 0.335 1.793 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -0.585 0.806 2.395 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -1.945 2.431 0.982 0.00 0.00 +0.040 C BRANCH 36 37 ATOM 37 C LIG 1 -3.165 2.370 1.924 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 -4.508 1.989 1.294 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -5.020 2.968 0.237 0.00 0.00 +0.159 C BRANCH 39 41 ATOM 40 C LIG 1 -6.064 4.635 1.573 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -5.004 4.325 0.679 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 12