REMARK Name = BDB044719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.961 2.443 -0.899 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.366 0.762 0.414 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -0.269 1.994 -0.199 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.943 2.706 0.059 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.507 -0.093 0.281 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.633 0.569 1.276 0.00 0.00 +0.205 C BRANCH 6 7 ATOM 7 O LIG 1 -1.977 -0.811 1.399 0.00 0.00 -0.355 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.666 -1.365 0.270 0.00 0.00 +0.209 C BRANCH 8 9 ATOM 9 C LIG 1 -4.098 -0.797 0.053 0.00 0.00 +0.245 C ATOM 10 N LIG 1 -4.810 -1.157 -1.090 0.00 0.00 -0.299 N ATOM 11 C LIG 1 -4.236 -1.696 -2.318 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -5.073 -2.850 -2.864 0.00 0.00 +0.050 C ATOM 13 C LIG 1 -6.573 -2.719 -2.542 0.00 0.00 +0.124 C ATOM 14 C LIG 1 -6.953 -1.250 -2.362 0.00 0.00 +0.050 C ATOM 15 C LIG 1 -6.177 -0.647 -1.197 0.00 0.00 +0.110 C ATOM 16 O LIG 1 -4.597 -0.019 0.875 0.00 0.00 -0.273 OA BRANCH 13 17 ATOM 17 O LIG 1 -7.303 -3.316 -3.615 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.606 -3.745 -3.238 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 -9.291 -4.228 -4.389 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 -10.572 -4.740 -4.055 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 -2.695 -2.897 0.461 0.00 0.00 +0.076 C BRANCH 21 22 ATOM 22 C LIG 1 -3.665 -3.398 1.513 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -4.809 -4.119 1.141 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.712 -4.568 2.108 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.475 -4.309 3.455 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.338 -3.600 3.836 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.436 -3.149 2.873 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -1.388 1.066 2.712 0.00 0.00 +0.041 C BRANCH 28 29 ATOM 29 C LIG 1 -1.331 2.589 2.854 0.00 0.00 +0.003 C BRANCH 29 31 ATOM 30 C LIG 1 -2.446 2.840 5.132 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -1.184 3.050 4.307 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 0.571 3.669 -1.754 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 1.425 3.927 -3.021 0.00 0.00 -0.009 C ATOM 34 C LIG 1 1.390 2.775 -4.036 0.00 0.00 +0.003 C ATOM 35 C LIG 1 0.009 2.572 -4.662 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -0.728 3.881 -4.955 0.00 0.00 +0.000 C ATOM 37 C LIG 1 0.214 5.075 -5.005 0.00 0.00 +0.000 C ATOM 38 C LIG 1 0.994 5.251 -3.698 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 1 32 BRANCH 1 39 ATOM 39 C LIG 1 2.090 2.662 0.175 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 O LIG 1 2.740 1.416 0.464 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 2.061 0.703 0.417 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 3.177 3.683 -0.161 0.00 0.00 +0.046 C BRANCH 42 43 ATOM 43 C LIG 1 4.273 3.974 0.898 0.00 0.00 +0.080 C BRANCH 43 44 ATOM 44 C LIG 1 5.551 3.145 0.731 0.00 0.00 +0.216 C ATOM 45 N LIG 1 5.394 1.801 0.520 0.00 0.00 -0.314 N ATOM 46 H LIG 1 4.447 1.411 0.506 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.658 3.670 0.835 0.00 0.00 -0.276 OA BRANCH 45 48 ATOM 48 C LIG 1 6.539 0.932 0.315 0.00 0.00 +0.123 C BRANCH 48 49 ATOM 49 C LIG 1 7.312 0.650 1.615 0.00 0.00 +0.126 C BRANCH 49 50 ATOM 50 N LIG 1 7.115 -0.699 2.107 0.00 0.00 -0.280 N ATOM 51 H LIG 1 6.494 -0.884 2.883 0.00 0.00 +0.152 HD ATOM 52 C LIG 1 7.811 -1.753 1.599 0.00 0.00 +0.401 C ATOM 53 O LIG 1 8.592 -1.681 0.660 0.00 0.00 -0.226 OA BRANCH 52 54 ATOM 54 O LIG 1 7.521 -2.871 2.307 0.00 0.00 -0.446 OA BRANCH 54 55 ATOM 55 C LIG 1 8.271 -4.034 1.938 0.00 0.00 +0.269 C BRANCH 55 56 ATOM 56 C LIG 1 7.446 -4.940 1.062 0.00 0.00 -0.010 A ATOM 57 C LIG 1 7.517 -4.836 -0.335 0.00 0.00 +0.007 A ATOM 58 C LIG 1 6.766 -5.686 -1.148 0.00 0.00 +0.000 A ATOM 59 C LIG 1 5.930 -6.644 -0.576 0.00 0.00 +0.000 A ATOM 60 C LIG 1 5.837 -6.744 0.813 0.00 0.00 +0.000 A ATOM 61 C LIG 1 6.587 -5.893 1.627 0.00 0.00 +0.007 A ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 52 54 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 62 ATOM 62 C LIG 1 3.899 4.142 2.394 0.00 0.00 -0.005 C ATOM 63 C LIG 1 3.550 2.865 3.162 0.00 0.00 +0.008 C ATOM 64 C LIG 1 2.812 5.204 2.599 0.00 0.00 +0.008 C ENDBRANCH 43 62 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 27