REMARK Name = BDB061889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.584 3.294 -0.507 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.226 2.084 -1.026 0.00 0.00 +0.238 C ATOM 3 N LIG 1 1.613 2.109 -0.888 0.00 0.00 -0.288 N ATOM 4 C LIG 1 2.313 0.836 -1.108 0.00 0.00 +0.162 C ATOM 5 C LIG 1 3.818 1.018 -1.331 0.00 0.00 +0.032 C ATOM 6 C LIG 1 4.476 1.853 -0.232 0.00 0.00 +0.004 C ATOM 7 C LIG 1 3.604 3.016 0.251 0.00 0.00 +0.019 C ATOM 8 C LIG 1 2.430 3.303 -0.677 0.00 0.00 +0.108 C ATOM 9 O LIG 1 -0.342 1.066 -1.446 0.00 0.00 -0.273 OA BRANCH 4 10 ATOM 10 C LIG 1 2.066 -0.088 0.113 0.00 0.00 +0.234 C ATOM 11 N LIG 1 2.186 -1.434 -0.163 0.00 0.00 -0.307 N ATOM 12 H LIG 1 2.157 -1.743 -1.129 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 1.839 0.335 1.248 0.00 0.00 -0.274 OA BRANCH 11 14 ATOM 14 C LIG 1 1.939 -2.422 0.861 0.00 0.00 +0.104 C ATOM 15 C LIG 1 1.768 -3.789 0.266 0.00 0.00 -0.024 A ATOM 16 C LIG 1 2.941 -4.542 0.400 0.00 0.00 -0.042 A ATOM 17 C LIG 1 3.025 -5.828 -0.106 0.00 0.00 +0.004 A ATOM 18 C LIG 1 1.901 -6.367 -0.737 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.719 -5.618 -0.862 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.006 -3.747 1.091 0.00 0.00 +0.037 C ATOM 21 C LIG 1 0.648 -4.315 -0.364 0.00 0.00 +0.006 A ATOM 22 C LIG 1 3.170 -2.647 1.763 0.00 0.00 +0.032 C ENDBRANCH 11 14 ENDBRANCH 4 10 ENDBRANCH 1 2 BRANCH 1 24 ATOM 23 C LIG 1 -2.240 3.628 -2.313 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -1.946 3.238 -1.027 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -2.583 2.604 -0.544 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -1.406 4.149 -3.053 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -3.688 3.312 -2.754 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -3.716 1.879 -3.289 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -5.426 4.101 -4.299 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -4.115 4.340 -3.724 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -3.403 4.408 -4.455 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 1 32 ATOM 32 C LIG 1 -0.590 3.283 1.040 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 N LIG 1 -0.809 1.976 1.648 0.00 0.00 -0.309 N ATOM 34 H LIG 1 0.009 1.466 1.986 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -1.982 1.270 1.533 0.00 0.00 +0.248 C ATOM 36 O LIG 1 -2.983 1.723 0.983 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -1.977 -0.145 2.018 0.00 0.00 +0.080 A ATOM 38 C LIG 1 -1.121 -0.633 3.027 0.00 0.00 +0.132 A ATOM 39 C LIG 1 -1.186 -1.990 3.383 0.00 0.00 +0.048 A ATOM 40 C LIG 1 -2.081 -2.855 2.745 0.00 0.00 +0.033 A ATOM 41 C LIG 1 -2.933 -2.356 1.762 0.00 0.00 +0.122 A ATOM 42 C LIG 1 -2.887 -1.014 1.390 0.00 0.00 +0.046 A BRANCH 41 43 ATOM 43 S LIG 1 -4.060 -3.448 0.945 0.00 0.00 +0.147 S ATOM 44 F LIG 1 -4.433 -2.773 -0.446 0.00 0.00 -0.056 F ATOM 45 O LIG 1 -3.332 -4.657 0.603 0.00 0.00 -0.138 OA ATOM 46 O LIG 1 -5.284 -3.468 1.722 0.00 0.00 -0.138 OA ENDBRANCH 41 43 BRANCH 38 47 ATOM 47 O LIG 1 -0.281 0.266 3.634 0.00 0.00 -0.494 OA ATOM 48 C LIG 1 0.770 -0.245 4.446 0.00 0.00 +0.277 C ENDBRANCH 38 47 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11