REMARK Name = BDB013528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.842 -0.888 -0.145 0.00 0.00 -0.043 A ATOM 2 C LIG 1 -0.357 -0.609 -0.821 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.323 -1.604 -1.071 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.072 -2.922 -0.637 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.046 -4.043 -0.874 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.133 -3.204 0.024 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.075 -2.202 0.268 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.850 0.238 0.085 0.00 0.00 +0.030 C BRANCH 8 9 ATOM 9 C LIG 1 2.455 0.215 1.510 0.00 0.00 +0.015 C BRANCH 9 10 ATOM 10 C LIG 1 3.199 1.492 1.921 0.00 0.00 +0.057 C BRANCH 10 13 ATOM 11 N LIG 1 6.674 1.296 0.850 0.00 0.00 -0.337 N ATOM 12 C LIG 1 5.664 0.765 1.599 0.00 0.00 +0.110 A ATOM 13 C LIG 1 4.583 1.595 1.386 0.00 0.00 +0.059 A ATOM 14 N LIG 1 4.938 2.631 0.552 0.00 0.00 -0.241 NA ATOM 15 C LIG 1 6.199 2.425 0.249 0.00 0.00 +0.199 A BRANCH 11 17 ATOM 16 C LIG 1 8.111 -0.248 -0.417 0.00 0.00 +0.027 C ATOM 17 C LIG 1 8.011 0.760 0.715 0.00 0.00 +0.119 C ENDBRANCH 11 17 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 18 ATOM 18 C LIG 1 2.838 0.329 -1.091 0.00 0.00 +0.128 C BRANCH 18 19 ATOM 19 C LIG 1 3.860 -0.775 -1.192 0.00 0.00 +0.305 C ATOM 20 O LIG 1 4.183 -1.599 -0.353 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 4.471 -0.776 -2.397 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 5.092 -1.531 -2.340 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -2.597 -1.208 -1.793 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 N LIG 1 -3.554 -0.381 -1.032 0.00 0.00 -0.169 NA ATOM 25 S LIG 1 -3.751 1.211 -1.538 0.00 0.00 +0.065 S ATOM 26 O LIG 1 -4.095 1.200 -2.943 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 -2.592 1.943 -1.064 0.00 0.00 -0.153 OA ATOM 28 C LIG 1 -5.143 1.847 -0.650 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -6.115 1.036 -0.069 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -7.202 1.627 0.585 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -7.285 3.014 0.713 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -6.291 3.823 0.169 0.00 0.00 +0.002 A ATOM 33 O LIG 1 -6.153 -0.323 -0.172 0.00 0.00 -0.486 OA ATOM 34 C LIG 1 -5.201 -1.040 0.640 0.00 0.00 +0.186 C ATOM 35 C LIG 1 -5.577 -1.000 2.119 0.00 0.00 +0.053 C ATOM 36 C LIG 1 -5.222 3.243 -0.514 0.00 0.00 +0.032 A ATOM 37 C LIG 1 -3.733 -0.645 0.405 0.00 0.00 +0.154 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10