REMARK Name = BDB043296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.720 0.612 -0.621 0.00 0.00 +0.218 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.151 -0.400 -1.398 0.00 0.00 +0.244 C ATOM 3 N LIG 1 1.402 0.057 -1.759 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.706 0.961 -1.412 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.268 -1.522 -1.690 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 2.331 -0.755 -2.539 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.310 0.121 -3.358 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.651 0.884 -4.535 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.014 2.226 -4.116 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.837 3.440 -4.536 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.055 3.491 -6.048 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.227 2.112 -6.681 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.684 1.071 -5.668 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.059 -1.799 -1.644 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 3.742 -2.732 -2.493 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 4.021 -3.470 -1.910 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.064 -1.167 -0.677 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 4.587 -2.187 0.313 0.00 0.00 +0.216 C ATOM 19 N LIG 1 5.424 -1.643 1.259 0.00 0.00 -0.314 N ATOM 20 H LIG 1 5.497 -0.636 1.348 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.314 -3.382 0.249 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 5.968 -2.409 2.367 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 5.421 -1.891 3.712 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 N LIG 1 5.607 -0.432 3.892 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 7.042 -0.070 3.985 0.00 0.00 +0.112 C ATOM 26 C LIG 1 7.252 1.256 4.732 0.00 0.00 +0.175 C ATOM 27 O LIG 1 6.835 1.188 6.101 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 5.763 0.261 6.321 0.00 0.00 +0.175 C ATOM 29 C LIG 1 4.874 0.060 5.084 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 -1.877 -0.079 -0.095 0.00 0.00 -0.294 N ATOM 31 H LIG 1 -2.098 -0.968 -0.533 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.533 0.347 1.028 0.00 0.00 +0.233 C ATOM 33 O LIG 1 -2.197 1.360 1.647 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.686 -0.537 1.538 0.00 0.00 +0.167 C BRANCH 34 35 ATOM 35 N LIG 1 -4.397 0.269 2.590 0.00 0.00 -0.168 NA ATOM 36 H LIG 1 -3.879 1.149 2.739 0.00 0.00 +0.150 HD BRANCH 35 37 ATOM 37 S LIG 1 -4.595 -0.455 4.081 0.00 0.00 +0.098 S ATOM 38 O LIG 1 -5.175 0.521 4.971 0.00 0.00 -0.141 OA ATOM 39 O LIG 1 -3.378 -1.157 4.410 0.00 0.00 -0.141 OA BRANCH 37 40 ATOM 40 N LIG 1 -5.784 -1.584 3.689 0.00 0.00 -0.162 NA ATOM 41 C LIG 1 -5.921 -2.672 4.713 0.00 0.00 +0.138 C ATOM 42 C LIG 1 -7.252 -3.406 4.533 0.00 0.00 +0.177 C ATOM 43 O LIG 1 -8.395 -2.559 4.738 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 -8.135 -1.178 4.449 0.00 0.00 +0.177 C ATOM 45 C LIG 1 -7.118 -0.994 3.321 0.00 0.00 +0.138 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 -4.658 -1.043 0.459 0.00 0.00 +0.065 C BRANCH 46 47 ATOM 47 C LIG 1 -5.179 -0.078 -0.586 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -5.365 -0.539 -1.901 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -5.870 0.303 -2.894 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -6.204 1.618 -2.585 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -6.045 2.085 -1.282 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -5.545 1.240 -0.287 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 53 ATOM 53 S LIG 1 -1.216 1.991 -1.702 0.00 0.00 -0.125 S BRANCH 53 54 ATOM 54 C LIG 1 -1.863 1.071 -3.132 0.00 0.00 +0.098 C BRANCH 54 56 ATOM 55 C LIG 1 -2.263 2.279 -5.308 0.00 0.00 +0.005 C ATOM 56 C LIG 1 -2.579 2.036 -4.028 0.00 0.00 -0.024 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 21