REMARK Name = BDB013486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.162 -1.338 -1.503 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.145 -1.133 -1.035 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.027 -0.234 -1.662 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.602 0.424 -2.835 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.492 1.383 -3.578 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.703 0.211 -3.309 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.577 -0.653 -2.649 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.105 -2.253 -0.722 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 3.865 0.299 1.558 0.00 0.00 +0.147 A ATOM 10 C LIG 1 5.186 0.117 1.141 0.00 0.00 +0.130 A ATOM 11 C LIG 1 5.558 -0.777 0.148 0.00 0.00 +0.117 A ATOM 12 N LIG 1 6.912 -0.718 -0.048 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 7.409 0.183 0.790 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 4.584 -1.564 -0.486 0.00 0.00 +0.036 A ATOM 15 C LIG 1 3.241 -1.442 -0.087 0.00 0.00 -0.034 A ATOM 16 N LIG 1 6.380 0.683 1.501 0.00 0.00 -0.243 N ATOM 17 C LIG 1 6.612 1.693 2.499 0.00 0.00 +0.175 C ATOM 18 C LIG 1 2.911 -0.516 0.929 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 2.259 1.689 2.597 0.00 0.00 +0.277 C ATOM 20 O LIG 1 3.605 1.219 2.533 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 2.554 -3.456 -1.571 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 1.396 -4.357 -1.902 0.00 0.00 +0.306 C ATOM 23 O LIG 1 0.422 -4.595 -1.208 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 1.556 -4.976 -3.089 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 0.755 -5.535 -3.176 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -2.424 -0.037 -1.101 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -2.555 -0.252 0.361 0.00 0.00 -0.170 NA BRANCH 27 28 ATOM 28 S LIG 1 -1.990 0.972 1.399 0.00 0.00 +0.061 S ATOM 29 O LIG 1 -1.959 0.440 2.746 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -0.804 1.580 0.834 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.277 2.201 1.346 0.00 0.00 +0.105 A ATOM 32 C LIG 1 -4.289 2.187 2.311 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -5.278 3.170 2.285 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.243 4.170 1.311 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.215 4.197 0.367 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.223 3.218 0.387 0.00 0.00 +0.028 A ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -3.690 -1.098 0.829 0.00 0.00 +0.074 C ATOM 38 C LIG 1 -3.349 -2.570 0.601 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -5.023 -0.732 0.178 0.00 0.00 +0.025 C ENDBRANCH 27 37 ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 11