REMARK Name = BDB052751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.208 0.060 -1.256 0.00 0.00 -0.195 NA ATOM 2 C LIG 1 1.372 -0.016 -0.583 0.00 0.00 +0.254 C ATOM 3 O LIG 1 1.558 -0.400 0.579 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.909 -0.799 -0.752 0.00 0.00 +0.201 C BRANCH 4 6 ATOM 5 N LIG 1 -2.955 -1.019 0.378 0.00 0.00 -0.204 NA ATOM 6 C LIG 1 -2.072 -1.619 -0.426 0.00 0.00 +0.263 C ATOM 7 O LIG 1 -2.179 -2.722 -0.957 0.00 0.00 -0.271 OA BRANCH 5 8 ATOM 8 C LIG 1 -4.343 -1.409 0.111 0.00 0.00 +0.178 C BRANCH 8 9 ATOM 9 C LIG 1 -5.215 -0.129 0.028 0.00 0.00 +0.210 C ATOM 10 O LIG 1 -6.241 -0.015 0.721 0.00 0.00 -0.288 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.856 0.909 -0.952 0.00 0.00 +0.145 A ATOM 12 S LIG 1 -4.019 0.561 -2.417 0.00 0.00 -0.073 S ATOM 13 C LIG 1 -3.963 2.232 -2.777 0.00 0.00 +0.067 A ATOM 14 C LIG 1 -4.688 2.928 -1.838 0.00 0.00 +0.119 A ATOM 15 N LIG 1 -5.271 2.168 -0.844 0.00 0.00 -0.244 NA ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 16 ATOM 16 C LIG 1 -4.796 -2.299 1.204 0.00 0.00 +0.026 C BRANCH 16 17 ATOM 17 C LIG 1 -5.218 -3.257 2.333 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -5.563 -4.247 3.460 0.00 0.00 +0.129 C BRANCH 18 21 ATOM 19 N LIG 1 -5.058 -6.748 5.986 0.00 0.00 -0.104 NA ATOM 20 C LIG 1 -4.797 -5.787 4.912 0.00 0.00 +0.284 C ATOM 21 N LIG 1 -5.806 -5.130 4.441 0.00 0.00 -0.234 NA ATOM 22 N LIG 1 -3.417 -5.645 4.451 0.00 0.00 -0.104 NA ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 8 16 ENDBRANCH 5 8 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 2 23 ATOM 23 C LIG 1 2.597 0.485 -1.413 0.00 0.00 +0.194 C BRANCH 23 24 ATOM 24 N LIG 1 2.683 1.951 -1.356 0.00 0.00 -0.080 NA BRANCH 24 25 ATOM 25 S LIG 1 4.137 2.524 -1.139 0.00 0.00 +0.062 S ATOM 26 O LIG 1 5.307 1.758 -1.550 0.00 0.00 -0.156 OA ATOM 27 O LIG 1 4.297 3.975 -1.106 0.00 0.00 -0.156 OA BRANCH 25 28 ATOM 28 C LIG 1 4.437 2.323 0.629 0.00 0.00 +0.196 C BRANCH 28 29 ATOM 29 C LIG 1 4.662 2.158 2.028 0.00 0.00 -0.014 A ATOM 30 C LIG 1 5.667 2.890 2.665 0.00 0.00 +0.006 A ATOM 31 C LIG 1 5.894 2.726 4.034 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.112 1.832 4.766 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.107 1.100 4.130 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.883 1.264 2.762 0.00 0.00 +0.006 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 2.553 0.053 -2.831 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 2.433 -0.412 -4.293 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 2.215 -0.887 -5.741 0.00 0.00 +0.129 C BRANCH 37 38 ATOM 38 N LIG 1 1.961 -1.305 -6.991 0.00 0.00 -0.234 NA ATOM 39 C LIG 1 0.721 -1.406 -7.342 0.00 0.00 +0.284 C ATOM 40 N LIG 1 0.442 -1.866 -8.703 0.00 0.00 -0.104 NA ATOM 41 N LIG 1 -0.422 -1.085 -6.489 0.00 0.00 -0.104 NA ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 2 23 TORSDOF 18