REMARK Name = BDB053498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.069 -1.180 0.718 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.017 -2.183 1.746 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -1.654 -2.880 1.514 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.098 -0.170 0.952 0.00 0.00 +0.080 C BRANCH 4 5 ATOM 5 N LIG 1 -0.015 0.444 2.283 0.00 0.00 -0.325 NA ATOM 6 H LIG 1 -0.875 0.986 2.350 0.00 0.00 +0.119 HD ATOM 7 H LIG 1 -0.127 -0.320 2.957 0.00 0.00 +0.119 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 1.465 -0.888 0.831 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 2.679 0.004 0.416 0.00 0.00 -0.003 C BRANCH 9 10 ATOM 10 C LIG 1 2.951 1.190 1.392 0.00 0.00 -0.014 C ATOM 11 C LIG 1 3.440 0.758 2.777 0.00 0.00 +0.007 C ATOM 12 C LIG 1 3.904 2.245 0.818 0.00 0.00 +0.007 C ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.888 -0.950 0.194 0.00 0.00 +0.039 C BRANCH 13 14 ATOM 14 C LIG 1 5.041 -0.409 -0.618 0.00 0.00 -0.043 A ATOM 15 C LIG 1 6.332 -0.361 -0.070 0.00 0.00 +0.053 A ATOM 16 C LIG 1 7.413 0.127 -0.814 0.00 0.00 +0.162 A ATOM 17 C LIG 1 7.208 0.558 -2.139 0.00 0.00 +0.162 A ATOM 18 C LIG 1 5.926 0.493 -2.692 0.00 0.00 +0.049 A ATOM 19 C LIG 1 4.853 0.011 -1.938 0.00 0.00 +0.007 A BRANCH 17 20 ATOM 20 O LIG 1 8.319 1.015 -2.804 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 8.130 1.561 -4.100 0.00 0.00 +0.277 C ENDBRANCH 17 20 BRANCH 16 22 ATOM 22 O LIG 1 8.700 0.219 -0.344 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 8.932 -0.080 1.028 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 C LIG 1 10.396 0.193 1.356 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 11.344 -0.669 0.525 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 12.705 -0.425 0.886 0.00 0.00 -0.383 OA ATOM 27 C LIG 1 13.129 -1.175 2.016 0.00 0.00 +0.193 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 -2.483 -0.572 0.734 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -2.736 0.570 -0.272 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 -5.178 0.353 0.044 0.00 0.00 -0.315 N ATOM 31 H LIG 1 -5.054 -0.589 -0.296 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -4.106 1.213 -0.031 0.00 0.00 +0.216 C ATOM 33 O LIG 1 -4.227 2.431 0.068 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 -6.533 0.872 0.131 0.00 0.00 +0.111 C BRANCH 34 35 ATOM 35 C LIG 1 -7.572 -0.154 0.643 0.00 0.00 -0.005 C ATOM 36 C LIG 1 -7.708 -1.336 -0.335 0.00 0.00 +0.014 C ATOM 37 C LIG 1 -7.130 -0.702 2.017 0.00 0.00 +0.014 C BRANCH 35 38 ATOM 38 C LIG 1 -8.946 0.544 0.839 0.00 0.00 +0.113 C BRANCH 38 39 ATOM 39 N LIG 1 -9.499 1.035 -0.441 0.00 0.00 -0.194 NA ATOM 40 H LIG 1 -8.956 1.768 -0.902 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 -11.119 1.514 -0.446 0.00 0.00 +0.029 S ATOM 42 O LIG 1 -11.160 2.653 -1.337 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 -11.583 1.603 0.918 0.00 0.00 -0.158 OA BRANCH 41 45 ATOM 44 C LIG 1 -11.882 -1.145 -0.495 0.00 0.00 +0.029 C ATOM 45 C LIG 1 -11.926 0.151 -1.275 0.00 0.00 +0.181 C ENDBRANCH 41 45 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 46 ATOM 46 C LIG 1 -2.482 0.201 -1.758 0.00 0.00 -0.005 C ATOM 47 C LIG 1 -2.649 1.418 -2.676 0.00 0.00 +0.008 C ATOM 48 C LIG 1 -3.316 -0.965 -2.292 0.00 0.00 +0.008 C ENDBRANCH 29 46 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 24