REMARK Name = BDB060159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.308 -1.429 1.201 0.00 0.00 -0.314 N ATOM 2 C LIG 1 0.410 -1.725 0.163 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.559 -2.618 -0.883 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.497 -2.803 -1.783 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.700 -2.100 -1.634 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.853 -1.172 -0.601 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -0.800 -1.024 0.296 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -0.741 -0.180 1.526 0.00 0.00 +0.058 C ATOM 9 C LIG 1 0.770 -0.185 1.784 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.777 -1.540 1.059 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 4.383 -4.937 0.142 0.00 0.00 +0.120 A ATOM 12 C LIG 1 3.955 -3.606 0.052 0.00 0.00 +0.051 A ATOM 13 C LIG 1 3.243 -2.994 1.099 0.00 0.00 -0.015 A ATOM 14 C LIG 1 2.958 -3.764 2.239 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.381 -5.090 2.334 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.096 -5.675 1.288 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 5.492 -6.743 -0.938 0.00 0.00 +0.277 C ATOM 18 O LIG 1 5.067 -5.386 -0.953 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 3.402 -0.654 -0.057 0.00 0.00 +0.257 C ATOM 20 N LIG 1 4.803 -0.501 0.042 0.00 0.00 -0.184 N ATOM 21 H LIG 1 5.338 -0.978 0.761 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 2.759 -0.066 -0.916 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 5.755 0.311 -1.046 0.00 0.00 +0.074 S ATOM 24 O LIG 1 5.438 -0.129 -2.385 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 7.102 0.187 -0.526 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 5.259 2.000 -0.838 0.00 0.00 +0.109 A ATOM 27 C LIG 1 4.288 2.547 -1.679 0.00 0.00 +0.029 A ATOM 28 C LIG 1 3.916 3.884 -1.526 0.00 0.00 +0.005 A ATOM 29 C LIG 1 4.515 4.679 -0.539 0.00 0.00 -0.050 A ATOM 30 C LIG 1 4.141 6.127 -0.405 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.513 4.128 0.275 0.00 0.00 +0.005 A ATOM 32 C LIG 1 5.887 2.790 0.129 0.00 0.00 +0.029 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 33 ATOM 33 N LIG 1 -3.114 -0.527 -0.312 0.00 0.00 -0.192 N BRANCH 33 34 ATOM 34 S LIG 1 -3.901 0.177 -1.673 0.00 0.00 +0.076 S ATOM 35 O LIG 1 -4.684 -0.870 -2.297 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 -2.931 0.902 -2.469 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 -5.001 1.409 -0.934 0.00 0.00 +0.115 A ATOM 38 C LIG 1 -4.434 2.596 -0.400 0.00 0.00 -0.023 A ATOM 39 C LIG 1 -2.962 2.921 -0.441 0.00 0.00 +0.046 C ATOM 40 C LIG 1 -5.280 3.568 0.165 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -6.660 3.380 0.232 0.00 0.00 -0.050 A ATOM 42 C LIG 1 -7.549 4.442 0.810 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -7.209 2.219 -0.315 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -6.405 1.223 -0.904 0.00 0.00 -0.023 A ATOM 45 C LIG 1 -7.125 0.028 -1.470 0.00 0.00 +0.046 C ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 -3.996 -1.344 0.578 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 -4.809 -0.528 1.547 0.00 0.00 +0.324 C ATOM 48 O LIG 1 -5.965 -0.753 1.874 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 -4.137 0.498 2.108 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 -4.815 0.961 2.644 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 6 33 TORSDOF 12