REMARK Name = BDB039218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.789 2.536 -0.039 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.181 1.331 0.265 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.729 1.332 0.397 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.099 -0.037 0.456 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.877 -1.217 0.458 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.264 -2.476 0.500 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.874 -2.611 0.567 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.110 -1.438 0.583 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.249 -1.182 0.631 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.419 0.195 0.651 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.746 0.804 0.565 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.378 -1.120 0.354 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.698 -0.178 0.531 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.897 0.217 0.875 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.178 3.554 -0.346 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.750 0.904 0.722 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.395 0.997 -0.677 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -2.167 2.357 -1.335 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -2.750 3.510 -0.501 0.00 0.00 +0.148 C ATOM 20 C LIG 1 -2.757 3.213 1.006 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -1.610 2.288 1.395 0.00 0.00 +0.013 C BRANCH 19 22 ATOM 22 S LIG 1 -4.408 3.938 -1.088 0.00 0.00 +0.030 S ATOM 23 O LIG 1 -4.322 4.531 -2.401 0.00 0.00 -0.158 OA ATOM 24 O LIG 1 -5.332 2.868 -0.790 0.00 0.00 -0.158 OA BRANCH 22 25 ATOM 25 N LIG 1 -4.840 5.197 -0.072 0.00 0.00 -0.208 NA ATOM 26 H LIG 1 -5.673 4.947 0.464 0.00 0.00 +0.144 HD ATOM 27 H LIG 1 -4.948 6.059 -0.611 0.00 0.00 +0.144 HD ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 29 ATOM 28 C LIG 1 7.808 3.698 -0.279 0.00 0.00 +0.282 C ATOM 29 O LIG 1 7.147 2.473 0.038 0.00 0.00 -0.454 OA ENDBRANCH 1 29 BRANCH 9 30 ATOM 30 C LIG 1 -1.322 -2.182 0.624 0.00 0.00 +0.090 C ATOM 31 C LIG 1 -1.313 -3.023 1.904 0.00 0.00 +0.031 C BRANCH 30 32 ATOM 32 C LIG 1 -1.307 -3.024 -0.669 0.00 0.00 +0.060 C BRANCH 32 33 ATOM 33 C LIG 1 -2.612 -3.744 -0.919 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -2.746 -5.105 -0.615 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -3.959 -5.762 -0.831 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.047 -5.065 -1.353 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.924 -3.712 -1.661 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.712 -3.053 -1.446 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 9 30 TORSDOF 7