REMARK Name = BDB043763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.190 1.772 -1.991 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.760 3.031 -2.530 0.00 0.00 -0.389 OA ATOM 3 H LIG 1 -0.313 2.821 -3.378 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.260 2.037 -0.889 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 -2.799 0.791 -0.337 0.00 0.00 -0.309 N ATOM 6 H LIG 1 -2.629 0.576 0.637 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 -3.593 -0.069 -1.077 0.00 0.00 +0.230 C ATOM 8 O LIG 1 -3.839 0.142 -2.260 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C LIG 1 -4.125 -1.275 -0.260 0.00 0.00 +0.141 C BRANCH 9 10 ATOM 10 N LIG 1 -4.297 -2.535 -1.005 0.00 0.00 -0.300 NA ATOM 11 H LIG 1 -4.903 -3.162 -0.467 0.00 0.00 +0.123 HD BRANCH 10 12 ATOM 12 C LIG 1 -4.901 -2.430 -2.338 0.00 0.00 +0.137 C BRANCH 12 13 ATOM 13 C LIG 1 -5.511 -3.760 -2.755 0.00 0.00 +0.055 A ATOM 14 N LIG 1 -6.444 -4.295 -1.919 0.00 0.00 -0.259 NA ATOM 15 C LIG 1 -6.995 -5.473 -2.283 0.00 0.00 +0.111 A ATOM 16 C LIG 1 -6.662 -6.156 -3.441 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -5.706 -5.597 -4.282 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -5.121 -4.381 -3.939 0.00 0.00 +0.024 A ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 -5.270 -0.916 0.711 0.00 0.00 +0.031 C BRANCH 19 20 ATOM 20 C LIG 1 -6.695 -0.751 0.145 0.00 0.00 -0.015 C ATOM 21 C LIG 1 -7.696 -0.692 1.306 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.857 0.505 -0.710 0.00 0.00 +0.007 C ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 23 ATOM 23 C LIG 1 -1.722 2.944 0.246 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 -2.777 3.778 1.010 0.00 0.00 -0.009 C ATOM 25 C LIG 1 -3.325 4.938 0.151 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -4.700 5.439 0.602 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.901 5.271 2.101 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.817 3.804 2.523 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.917 2.956 1.618 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 4 23 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 C LIG 1 0.038 1.010 -1.477 0.00 0.00 +0.129 C BRANCH 30 34 ATOM 31 C LIG 1 2.918 -0.066 -1.516 0.00 0.00 +0.227 C ATOM 32 N LIG 1 1.896 -0.356 -2.385 0.00 0.00 -0.256 N ATOM 33 H LIG 1 2.337 -0.482 -3.293 0.00 0.00 +0.157 HD ATOM 34 C LIG 1 0.916 0.575 -2.632 0.00 0.00 +0.222 C ATOM 35 O LIG 1 0.807 1.047 -3.764 0.00 0.00 -0.275 OA ATOM 36 O LIG 1 4.029 0.236 -1.950 0.00 0.00 -0.275 OA BRANCH 31 37 ATOM 37 C LIG 1 2.627 -0.165 -0.033 0.00 0.00 +0.172 C BRANCH 37 41 ATOM 38 C LIG 1 6.817 -1.839 1.904 0.00 0.00 +0.087 A ATOM 39 C LIG 1 5.452 -1.862 1.463 0.00 0.00 +0.183 A ATOM 40 N LIG 1 4.910 -0.727 0.931 0.00 0.00 -0.282 N ATOM 41 C LIG 1 3.620 -1.071 0.597 0.00 0.00 +0.147 A ATOM 42 N LIG 1 3.412 -2.333 0.935 0.00 0.00 -0.133 NA ATOM 43 C LIG 1 5.662 0.428 0.843 0.00 0.00 +0.122 A ATOM 44 C LIG 1 6.935 0.402 1.295 0.00 0.00 +0.088 A ATOM 45 N LIG 1 4.574 -2.835 1.481 0.00 0.00 -0.128 NA ATOM 46 N LIG 1 7.528 -0.743 1.822 0.00 0.00 -0.246 NA BRANCH 44 47 ATOM 47 C LIG 1 7.772 1.621 1.204 0.00 0.00 +0.002 A ATOM 48 C LIG 1 9.098 1.521 0.758 0.00 0.00 +0.010 A ATOM 49 C LIG 1 9.913 2.653 0.674 0.00 0.00 +0.001 A ATOM 50 C LIG 1 9.414 3.899 1.047 0.00 0.00 +0.000 A ATOM 51 C LIG 1 8.104 4.014 1.507 0.00 0.00 +0.001 A ATOM 52 C LIG 1 7.288 2.881 1.589 0.00 0.00 +0.010 A ENDBRANCH 44 47 BRANCH 38 53 ATOM 53 C LIG 1 7.444 -3.100 2.454 0.00 0.00 +0.062 C BRANCH 53 55 ATOM 54 C LIG 1 8.261 -5.419 1.943 0.00 0.00 +0.007 C ATOM 55 C LIG 1 7.871 -4.068 1.339 0.00 0.00 -0.011 C ATOM 56 C LIG 1 9.038 -3.511 0.520 0.00 0.00 +0.007 C ENDBRANCH 53 55 ENDBRANCH 38 53 ENDBRANCH 37 41 ENDBRANCH 31 37 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 18