REMARK Name = BDB014681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.594 -1.226 -0.832 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.580 0.188 -0.654 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.281 0.743 0.330 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.279 2.140 0.540 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -0.508 2.992 -0.231 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.304 2.466 -1.236 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.143 -0.114 1.048 0.00 0.00 +0.136 A ATOM 8 C LIG 1 1.164 -1.491 0.809 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -1.337 1.086 -1.444 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.314 -2.039 -0.145 0.00 0.00 +0.027 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 -3.484 -1.103 -0.831 0.00 0.00 -0.266 N ATOM 12 H LIG 1 -2.910 -0.720 -0.091 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -2.843 -1.847 -1.783 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -1.472 -1.897 -1.708 0.00 0.00 -0.269 N ATOM 15 H LIG 1 -1.140 -2.756 -2.134 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -3.383 -2.533 -2.647 0.00 0.00 -0.252 OA BRANCH 11 22 ATOM 17 C LIG 1 -5.290 -0.279 0.533 0.00 0.00 +0.163 A ATOM 18 C LIG 1 -6.646 -0.196 0.866 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -7.608 -0.731 0.010 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -7.236 -1.371 -1.187 0.00 0.00 -0.038 A ATOM 21 C LIG 1 -5.855 -1.475 -1.476 0.00 0.00 +0.031 A ATOM 22 C LIG 1 -4.875 -0.961 -0.619 0.00 0.00 +0.079 A BRANCH 20 23 ATOM 23 C LIG 1 -8.267 -1.976 -2.158 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -8.048 -3.501 -2.250 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -9.736 -1.747 -1.734 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.098 -1.353 -3.560 0.00 0.00 +0.015 C ENDBRANCH 20 23 BRANCH 17 28 ATOM 27 C LIG 1 -4.087 1.608 1.060 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -4.347 0.238 1.394 0.00 0.00 -0.491 OA ENDBRANCH 17 28 BRANCH 18 29 ATOM 29 N LIG 1 -7.037 0.423 2.102 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -6.254 0.503 2.752 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -7.832 1.913 2.014 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -7.971 2.336 0.638 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -7.190 2.759 3.000 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -9.434 1.471 2.645 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 18 29 ENDBRANCH 11 22 ENDBRANCH 1 14 BRANCH 7 35 ATOM 35 O LIG 1 1.944 0.421 2.045 0.00 0.00 -0.455 OA BRANCH 35 36 ATOM 36 C LIG 1 3.292 0.178 1.914 0.00 0.00 +0.133 A ATOM 37 C LIG 1 4.022 0.689 0.843 0.00 0.00 +0.090 A ATOM 38 C LIG 1 5.387 0.421 0.762 0.00 0.00 +0.126 A ATOM 39 N LIG 1 6.007 -0.306 1.718 0.00 0.00 -0.240 NA ATOM 40 C LIG 1 5.278 -0.761 2.763 0.00 0.00 +0.116 A ATOM 41 C LIG 1 3.926 -0.537 2.913 0.00 0.00 +0.066 A BRANCH 38 42 ATOM 42 N LIG 1 6.098 0.989 -0.322 0.00 0.00 -0.299 N ATOM 43 H LIG 1 5.533 0.950 -1.162 0.00 0.00 +0.154 HD BRANCH 42 44 ATOM 44 C LIG 1 7.476 0.974 -0.625 0.00 0.00 +0.034 A ATOM 45 C LIG 1 8.477 0.682 0.309 0.00 0.00 +0.047 A ATOM 46 C LIG 1 9.851 0.701 -0.021 0.00 0.00 +0.045 A ATOM 47 C LIG 1 10.226 1.080 -1.330 0.00 0.00 +0.080 A ATOM 48 C LIG 1 9.234 1.431 -2.255 0.00 0.00 +0.018 A ATOM 49 C LIG 1 7.881 1.384 -1.902 0.00 0.00 +0.024 A BRANCH 46 50 ATOM 50 N LIG 1 10.851 0.339 0.942 0.00 0.00 -0.335 N ATOM 51 C LIG 1 10.642 -1.047 1.418 0.00 0.00 +0.129 C ATOM 52 C LIG 1 10.886 1.316 2.047 0.00 0.00 +0.129 C ENDBRANCH 46 50 BRANCH 47 53 ATOM 53 C LIG 1 11.641 1.134 -1.816 0.00 0.00 +0.339 C ATOM 54 O LIG 1 11.942 1.512 -2.939 0.00 0.00 -0.245 OA BRANCH 53 55 ATOM 55 O LIG 1 12.563 0.712 -0.925 0.00 0.00 -0.477 OA ATOM 56 H LIG 1 12.120 0.473 -0.071 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 47 53 ENDBRANCH 42 44 ENDBRANCH 38 42 ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 13