REMARK Name = BDB044695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.455 -1.107 -2.013 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.597 -1.845 -1.508 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.374 -2.648 -0.932 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.308 -0.098 -2.696 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.996 -1.495 -1.747 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.706 -1.095 -0.426 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 -2.496 -2.088 0.574 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -1.556 -2.037 0.828 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -2.235 0.281 0.091 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 -2.994 0.754 1.365 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 -3.184 2.280 1.313 0.00 0.00 +0.216 C ATOM 12 N LIG 1 -4.095 2.771 2.221 0.00 0.00 -0.315 N ATOM 13 H LIG 1 -4.677 2.127 2.739 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -2.568 3.011 0.538 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.389 4.188 2.331 0.00 0.00 +0.105 C BRANCH 15 16 ATOM 16 C LIG 1 -5.669 4.581 1.593 0.00 0.00 +0.037 C BRANCH 16 17 ATOM 17 C LIG 1 -5.644 4.284 0.093 0.00 0.00 +0.104 C BRANCH 17 18 ATOM 18 N LIG 1 -4.532 4.921 -0.600 0.00 0.00 -0.327 N ATOM 19 H LIG 1 -3.638 4.431 -0.528 0.00 0.00 +0.148 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.504 6.179 -1.123 0.00 0.00 +0.128 C ATOM 21 S LIG 1 -5.732 7.300 -1.135 0.00 0.00 -0.019 S BRANCH 20 22 ATOM 22 N LIG 1 -3.304 6.495 -1.675 0.00 0.00 -0.341 N ATOM 23 H LIG 1 -2.711 5.748 -2.025 0.00 0.00 +0.144 HD ATOM 24 H LIG 1 -3.282 7.358 -2.208 0.00 0.00 +0.144 HD ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 25 ATOM 25 C LIG 1 -2.288 0.281 2.677 0.00 0.00 -0.005 C ATOM 26 C LIG 1 -1.200 1.242 3.171 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -3.282 -0.009 3.805 0.00 0.00 +0.008 C ENDBRANCH 10 25 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 -2.722 -2.580 -2.575 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -3.169 -3.878 -1.870 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -1.986 -4.758 -1.406 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -2.336 -6.243 -1.267 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.810 -6.456 -0.968 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.694 -5.899 -2.087 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.081 -4.692 -2.803 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 2 5 BRANCH 1 35 ATOM 35 C LIG 1 1.843 -1.632 -1.600 0.00 0.00 +0.205 C BRANCH 35 36 ATOM 36 O LIG 1 1.858 -1.780 -0.169 0.00 0.00 -0.355 OA BRANCH 36 37 ATOM 37 C LIG 1 2.151 -0.552 0.513 0.00 0.00 +0.209 C BRANCH 37 38 ATOM 38 C LIG 1 3.616 -0.057 0.365 0.00 0.00 +0.245 C ATOM 39 N LIG 1 3.934 1.240 0.775 0.00 0.00 -0.299 N ATOM 40 C LIG 1 2.976 2.280 1.152 0.00 0.00 +0.110 C ATOM 41 C LIG 1 3.402 3.642 0.623 0.00 0.00 +0.050 C ATOM 42 C LIG 1 4.769 4.067 1.179 0.00 0.00 +0.124 C ATOM 43 C LIG 1 5.654 2.862 1.528 0.00 0.00 +0.050 C ATOM 44 C LIG 1 5.335 1.659 0.647 0.00 0.00 +0.110 C ATOM 45 O LIG 1 4.478 -0.794 -0.125 0.00 0.00 -0.273 OA BRANCH 42 46 ATOM 46 O LIG 1 5.477 4.874 0.231 0.00 0.00 -0.351 OA BRANCH 46 47 ATOM 47 C LIG 1 4.912 6.167 0.050 0.00 0.00 +0.322 C BRANCH 47 48 ATOM 48 O LIG 1 5.717 6.903 -0.863 0.00 0.00 -0.357 OA ATOM 49 C LIG 1 5.177 8.189 -1.115 0.00 0.00 +0.196 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 1.758 -0.722 1.991 0.00 0.00 +0.076 C BRANCH 50 51 ATOM 51 C LIG 1 2.502 -1.796 2.750 0.00 0.00 -0.044 A ATOM 52 C LIG 1 3.716 -1.512 3.393 0.00 0.00 +0.004 A ATOM 53 C LIG 1 4.388 -2.504 4.112 0.00 0.00 +0.000 A ATOM 54 C LIG 1 3.852 -3.787 4.197 0.00 0.00 +0.000 A ATOM 55 C LIG 1 2.649 -4.082 3.563 0.00 0.00 +0.000 A ATOM 56 C LIG 1 1.979 -3.095 2.837 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 57 ATOM 57 C LIG 1 2.139 -3.007 -2.209 0.00 0.00 +0.041 C BRANCH 57 58 ATOM 58 C LIG 1 2.267 -2.957 -3.733 0.00 0.00 +0.003 C BRANCH 58 60 ATOM 59 C LIG 1 3.889 -4.901 -4.045 0.00 0.00 +0.004 C ATOM 60 C LIG 1 2.513 -4.334 -4.359 0.00 0.00 -0.003 C ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 35 57 ENDBRANCH 1 35 TORSDOF 27