REMARK Name = BDB060761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.954 0.340 0.044 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.008 0.041 1.052 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.363 0.431 0.843 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.309 0.126 1.854 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.960 -0.544 3.025 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.647 -0.922 3.228 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.705 1.107 -0.362 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -0.728 1.415 -1.312 0.00 0.00 +0.027 A ATOM 9 C LIG 1 0.312 -0.631 2.258 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.591 1.041 -1.108 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.351 -0.021 0.110 0.00 0.00 -0.195 N BRANCH 11 12 ATOM 12 S LIG 1 3.313 0.998 1.095 0.00 0.00 +0.075 S ATOM 13 O LIG 1 2.840 2.360 0.969 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 3.456 0.371 2.393 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 7.349 0.819 -1.042 0.00 0.00 +0.120 A ATOM 16 C LIG 1 7.145 0.077 0.124 0.00 0.00 +0.047 A ATOM 17 C LIG 1 5.916 0.132 0.789 0.00 0.00 +0.032 A ATOM 18 C LIG 1 4.887 0.922 0.272 0.00 0.00 +0.109 A ATOM 19 C LIG 1 5.087 1.687 -0.879 0.00 0.00 +0.032 A ATOM 20 C LIG 1 6.319 1.629 -1.532 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 9.512 -0.082 -1.431 0.00 0.00 +0.277 C ATOM 22 O LIG 1 8.499 0.853 -1.781 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 2.683 -1.466 0.123 0.00 0.00 +0.209 C BRANCH 23 24 ATOM 24 C LIG 1 3.415 -1.826 -1.112 0.00 0.00 +0.168 A ATOM 25 N LIG 1 2.940 -1.597 -2.370 0.00 0.00 -0.241 N ATOM 26 H LIG 1 2.080 -1.157 -2.674 0.00 0.00 +0.192 HD ATOM 27 N LIG 1 3.811 -2.054 -3.277 0.00 0.00 -0.047 NA ATOM 28 N LIG 1 4.815 -2.556 -2.571 0.00 0.00 -0.023 NA ATOM 29 N LIG 1 4.580 -2.429 -1.223 0.00 0.00 -0.112 NA ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 30 ATOM 30 N LIG 1 -3.044 1.498 -0.713 0.00 0.00 -0.195 N BRANCH 30 31 ATOM 31 S LIG 1 -3.963 0.464 -1.685 0.00 0.00 +0.075 S ATOM 32 O LIG 1 -3.093 -0.206 -2.629 0.00 0.00 -0.150 OA ATOM 33 O LIG 1 -5.098 1.238 -2.156 0.00 0.00 -0.150 OA BRANCH 31 34 ATOM 34 C LIG 1 -4.586 -0.766 -0.566 0.00 0.00 +0.109 A ATOM 35 C LIG 1 -3.865 -1.945 -0.367 0.00 0.00 +0.032 A ATOM 36 C LIG 1 -4.366 -2.914 0.504 0.00 0.00 +0.047 A ATOM 37 C LIG 1 -5.588 -2.727 1.157 0.00 0.00 +0.120 A ATOM 38 C LIG 1 -6.318 -1.559 0.926 0.00 0.00 +0.047 A ATOM 39 C LIG 1 -5.823 -0.579 0.058 0.00 0.00 +0.032 A BRANCH 37 40 ATOM 40 O LIG 1 -5.954 -3.753 1.983 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 -7.216 -3.644 2.631 0.00 0.00 +0.277 C ENDBRANCH 37 40 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 42 ATOM 42 C LIG 1 -3.717 2.553 0.065 0.00 0.00 +0.209 C BRANCH 42 43 ATOM 43 C LIG 1 -3.803 3.803 -0.728 0.00 0.00 +0.168 A ATOM 44 N LIG 1 -4.521 3.923 -1.886 0.00 0.00 -0.241 N ATOM 45 H LIG 1 -5.053 3.218 -2.392 0.00 0.00 +0.192 HD ATOM 46 N LIG 1 -4.435 5.175 -2.349 0.00 0.00 -0.047 NA ATOM 47 N LIG 1 -3.664 5.814 -1.480 0.00 0.00 -0.023 NA ATOM 48 N LIG 1 -3.265 4.976 -0.466 0.00 0.00 -0.112 NA ENDBRANCH 42 43 ENDBRANCH 30 42 ENDBRANCH 7 30 TORSDOF 12