REMARK Name = BDB045557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.192 -0.071 -2.588 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -0.451 1.399 -2.263 0.00 0.00 +0.177 C ATOM 3 C LIG 1 -1.846 1.366 -1.671 0.00 0.00 +0.195 C ATOM 4 C LIG 1 -2.518 0.305 -2.551 0.00 0.00 +0.253 C ATOM 5 O LIG 1 -1.489 -0.644 -2.912 0.00 0.00 -0.347 OA ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 -3.600 -0.397 -1.883 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -4.675 0.197 -1.275 0.00 0.00 +0.167 A ATOM 8 C LIG 1 -5.438 -0.853 -0.791 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -6.615 -0.514 -0.104 0.00 0.00 +0.147 A ATOM 10 N LIG 1 -6.936 0.795 0.017 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -6.096 1.714 -0.503 0.00 0.00 +0.225 A ATOM 12 N LIG 1 -4.859 -2.064 -1.107 0.00 0.00 -0.231 NA ATOM 13 N LIG 1 -4.931 1.513 -1.161 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 -3.766 -1.752 -1.773 0.00 0.00 +0.203 A BRANCH 9 15 ATOM 15 N LIG 1 -7.476 -1.456 0.443 0.00 0.00 -0.341 N ATOM 16 H LIG 1 -7.373 -2.380 0.039 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 -8.413 -1.096 0.564 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 2 18 ATOM 18 O LIG 1 -0.486 2.167 -3.475 0.00 0.00 -0.386 OA ATOM 19 H LIG 1 -0.979 2.984 -3.249 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 -2.438 2.664 -1.744 0.00 0.00 -0.385 OA ATOM 21 H LIG 1 -3.380 2.557 -1.485 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 1 22 ATOM 22 C LIG 1 0.387 -0.899 -1.432 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 S LIG 1 2.073 -0.398 -0.955 0.00 0.00 -0.157 S BRANCH 23 24 ATOM 24 C LIG 1 1.738 0.193 0.747 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 C LIG 1 3.007 0.728 1.411 0.00 0.00 +0.116 C BRANCH 25 29 ATOM 26 N LIG 1 6.078 -1.029 2.165 0.00 0.00 -0.300 N ATOM 27 H LIG 1 5.709 -1.925 1.885 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 5.149 -0.029 2.296 0.00 0.00 +0.300 C ATOM 29 N LIG 1 4.046 -0.280 1.519 0.00 0.00 -0.299 N ATOM 30 H LIG 1 4.263 -0.758 0.654 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 5.280 0.956 3.009 0.00 0.00 -0.253 OA BRANCH 26 33 ATOM 32 C LIG 1 7.058 -1.532 4.365 0.00 0.00 +0.024 C ATOM 33 C LIG 1 7.293 -1.026 2.953 0.00 0.00 +0.102 C ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10