REMARK Name = BDB044702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.441 -0.241 1.046 0.00 0.00 +0.242 C ATOM 2 N LIG 1 0.719 -0.677 0.434 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.683 -0.986 -0.529 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.506 -0.042 2.257 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.971 -0.862 1.176 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 3.179 -0.566 0.242 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 2.904 0.636 -0.500 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 2.104 1.034 -0.101 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 4.494 -0.404 1.022 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 5.760 0.035 0.242 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 5.855 1.563 0.171 0.00 0.00 +0.216 C ATOM 12 N LIG 1 4.998 2.177 -0.705 0.00 0.00 -0.314 N ATOM 13 H LIG 1 4.194 1.623 -1.003 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 6.657 2.191 0.860 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 4.917 3.622 -0.832 0.00 0.00 +0.123 C BRANCH 15 16 ATOM 16 C LIG 1 6.026 4.211 -1.712 0.00 0.00 +0.122 C BRANCH 16 17 ATOM 17 N LIG 1 7.345 4.129 -1.098 0.00 0.00 -0.325 N ATOM 18 H LIG 1 7.427 3.516 -0.282 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 8.523 4.508 -1.639 0.00 0.00 +0.128 C ATOM 20 S LIG 1 9.974 4.086 -0.954 0.00 0.00 -0.019 S BRANCH 19 21 ATOM 21 N LIG 1 8.482 5.228 -2.780 0.00 0.00 -0.341 N ATOM 22 H LIG 1 9.376 5.588 -3.098 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 7.696 5.840 -2.933 0.00 0.00 +0.144 HD ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 24 ATOM 24 C LIG 1 5.993 -0.653 -1.129 0.00 0.00 -0.005 C ATOM 25 C LIG 1 6.109 -2.177 -0.980 0.00 0.00 +0.008 C ATOM 26 C LIG 1 7.275 -0.140 -1.803 0.00 0.00 +0.008 C ENDBRANCH 10 24 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 2.006 -2.197 1.944 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 2.411 -3.474 1.179 0.00 0.00 -0.009 C ATOM 29 C LIG 1 1.505 -3.821 -0.004 0.00 0.00 +0.003 C ATOM 30 C LIG 1 2.013 -5.045 -0.779 0.00 0.00 +0.000 C ATOM 31 C LIG 1 2.841 -6.012 0.066 0.00 0.00 +0.000 C ATOM 32 C LIG 1 2.361 -6.038 1.508 0.00 0.00 +0.000 C ATOM 33 C LIG 1 2.466 -4.660 2.170 0.00 0.00 +0.003 C ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.634 -0.003 0.082 0.00 0.00 +0.205 C BRANCH 34 35 ATOM 35 O LIG 1 -2.809 0.464 0.741 0.00 0.00 -0.355 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.501 -0.559 1.469 0.00 0.00 +0.209 C BRANCH 36 37 ATOM 37 C LIG 1 -4.728 -1.057 0.674 0.00 0.00 +0.245 C ATOM 38 N LIG 1 -5.760 -0.175 0.361 0.00 0.00 -0.299 N ATOM 39 C LIG 1 -6.912 -0.681 -0.381 0.00 0.00 +0.110 C ATOM 40 C LIG 1 -6.801 -0.301 -1.858 0.00 0.00 +0.050 C ATOM 41 C LIG 1 -6.608 1.213 -2.030 0.00 0.00 +0.124 C ATOM 42 C LIG 1 -5.459 1.724 -1.148 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -5.635 1.282 0.304 0.00 0.00 +0.110 C ATOM 44 O LIG 1 -4.776 -2.246 0.331 0.00 0.00 -0.273 OA BRANCH 41 45 ATOM 45 O LIG 1 -7.794 1.915 -1.636 0.00 0.00 -0.351 OA BRANCH 45 46 ATOM 46 C LIG 1 -8.731 2.088 -2.694 0.00 0.00 +0.322 C BRANCH 46 47 ATOM 47 O LIG 1 -8.232 2.998 -3.666 0.00 0.00 -0.357 OA ATOM 48 C LIG 1 -9.196 3.259 -4.677 0.00 0.00 +0.196 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 -3.880 -0.041 2.865 0.00 0.00 +0.076 C BRANCH 49 50 ATOM 50 C LIG 1 -4.095 -1.156 3.861 0.00 0.00 -0.044 A ATOM 51 C LIG 1 -5.367 -1.712 4.049 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -5.553 -2.753 4.960 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -4.471 -3.248 5.688 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -3.200 -2.704 5.503 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -3.012 -1.663 4.593 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 56 ATOM 56 C LIG 1 -1.264 1.036 -0.993 0.00 0.00 +0.041 C BRANCH 56 57 ATOM 57 C LIG 1 -0.981 2.432 -0.420 0.00 0.00 +0.003 C BRANCH 57 59 ATOM 58 C LIG 1 -0.180 4.763 -0.942 0.00 0.00 +0.004 C ATOM 59 C LIG 1 -0.533 3.399 -1.516 0.00 0.00 -0.003 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 26