REMARK Name = BDB060176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.799 -0.500 -1.097 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.060 -0.652 -0.013 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.191 -1.237 1.215 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.821 -1.276 2.177 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -2.073 -0.702 1.921 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.332 -0.079 0.695 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -1.319 -0.073 -0.254 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -1.313 0.551 -1.611 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.056 -0.089 -2.214 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.053 -1.227 -1.343 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 2.162 -4.973 -0.407 0.00 0.00 +0.120 A ATOM 12 C LIG 1 2.306 -3.582 -0.338 0.00 0.00 +0.051 A ATOM 13 C LIG 1 1.891 -2.745 -1.390 0.00 0.00 -0.015 A ATOM 14 C LIG 1 1.321 -3.351 -2.523 0.00 0.00 +0.006 A ATOM 15 C LIG 1 1.168 -4.737 -2.594 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.588 -5.548 -1.539 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 2.499 -7.064 0.676 0.00 0.00 +0.277 C ATOM 18 O LIG 1 2.620 -5.647 0.691 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 3.234 -0.736 -0.453 0.00 0.00 +0.257 C ATOM 20 N LIG 1 4.510 -1.128 -0.919 0.00 0.00 -0.184 N ATOM 21 H LIG 1 4.620 -1.714 -1.741 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 3.119 -0.029 0.539 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 5.892 -1.074 0.009 0.00 0.00 +0.078 S ATOM 24 O LIG 1 6.917 -1.635 -0.850 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 5.560 -1.674 1.282 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 6.268 0.646 0.209 0.00 0.00 +0.150 A ATOM 27 C LIG 1 7.056 1.062 1.286 0.00 0.00 +0.150 A ATOM 28 C LIG 1 7.337 2.428 1.456 0.00 0.00 +0.093 A ATOM 29 C LIG 1 6.813 3.373 0.570 0.00 0.00 +0.124 A ATOM 30 C LIG 1 6.029 2.946 -0.503 0.00 0.00 +0.048 A ATOM 31 C LIG 1 5.761 1.589 -0.693 0.00 0.00 +0.036 A BRANCH 27 32 ATOM 32 O LIG 1 7.622 0.112 2.093 0.00 0.00 -0.493 OA ATOM 33 C LIG 1 7.552 0.401 3.489 0.00 0.00 +0.277 C ENDBRANCH 27 32 BRANCH 29 34 ATOM 34 O LIG 1 7.007 4.726 0.629 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 7.714 5.227 1.758 0.00 0.00 +0.277 C ENDBRANCH 29 34 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 36 ATOM 36 N LIG 1 -3.584 0.611 0.431 0.00 0.00 -0.192 N BRANCH 36 37 ATOM 37 S LIG 1 -4.934 -0.458 0.372 0.00 0.00 +0.076 S ATOM 38 O LIG 1 -5.227 -0.796 1.752 0.00 0.00 -0.150 OA ATOM 39 O LIG 1 -4.684 -1.498 -0.604 0.00 0.00 -0.150 OA BRANCH 37 40 ATOM 40 C LIG 1 -6.286 0.556 -0.279 0.00 0.00 +0.115 A ATOM 41 C LIG 1 -6.098 1.290 -1.477 0.00 0.00 -0.023 A ATOM 42 C LIG 1 -4.856 1.229 -2.323 0.00 0.00 +0.046 C ATOM 43 C LIG 1 -7.117 2.158 -1.914 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -8.316 2.289 -1.213 0.00 0.00 -0.050 A ATOM 45 C LIG 1 -9.402 3.195 -1.717 0.00 0.00 +0.044 C ATOM 46 C LIG 1 -8.518 1.510 -0.075 0.00 0.00 +0.008 A ATOM 47 C LIG 1 -7.528 0.629 0.403 0.00 0.00 -0.023 A ATOM 48 C LIG 1 -7.880 -0.180 1.622 0.00 0.00 +0.046 C ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 -3.805 1.793 1.322 0.00 0.00 +0.251 C BRANCH 49 50 ATOM 50 C LIG 1 -2.808 2.893 1.035 0.00 0.00 +0.324 C ATOM 51 O LIG 1 -2.601 3.434 -0.041 0.00 0.00 -0.249 OA BRANCH 50 52 ATOM 52 O LIG 1 -2.125 3.283 2.133 0.00 0.00 -0.479 OA ATOM 53 H LIG 1 -1.480 3.942 1.798 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 6 36 TORSDOF 14