REMARK Name = BDB044696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.362 0.340 -2.963 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.140 -1.497 -2.282 0.00 0.00 +0.242 C ATOM 3 N LIG 1 0.384 -0.234 -2.043 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.249 0.390 -1.555 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.389 -2.308 -3.040 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.520 -1.744 -1.630 0.00 0.00 +0.205 C BRANCH 6 7 ATOM 7 O LIG 1 -1.822 -0.832 -0.567 0.00 0.00 -0.355 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.432 -1.335 0.714 0.00 0.00 +0.209 C BRANCH 8 9 ATOM 9 C LIG 1 -2.354 -2.338 1.472 0.00 0.00 +0.245 C ATOM 10 N LIG 1 -3.726 -2.117 1.583 0.00 0.00 -0.299 N ATOM 11 C LIG 1 -4.480 -1.286 0.649 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -5.798 -0.773 1.224 0.00 0.00 +0.050 C ATOM 13 C LIG 1 -6.635 -1.896 1.831 0.00 0.00 +0.124 C ATOM 14 C LIG 1 -5.794 -2.655 2.853 0.00 0.00 +0.050 C ATOM 15 C LIG 1 -4.499 -3.173 2.240 0.00 0.00 +0.110 C ATOM 16 O LIG 1 -1.826 -3.308 2.031 0.00 0.00 -0.273 OA BRANCH 13 17 ATOM 17 O LIG 1 -7.062 -2.823 0.828 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.283 -2.446 0.197 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 -9.406 -2.543 1.066 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 -9.655 -3.887 1.462 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 -0.989 -0.191 1.648 0.00 0.00 +0.076 C BRANCH 21 22 ATOM 22 C LIG 1 -2.038 0.816 2.060 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -2.354 1.898 1.231 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -3.316 2.832 1.621 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.972 2.692 2.840 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.664 1.620 3.674 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.704 0.686 3.285 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.611 -1.654 -2.718 0.00 0.00 +0.041 C BRANCH 28 29 ATOM 29 C LIG 1 -2.658 -0.373 -3.568 0.00 0.00 +0.003 C BRANCH 29 31 ATOM 30 C LIG 1 -4.614 0.884 -2.528 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -3.129 0.896 -2.861 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 2.785 -0.303 -2.908 0.00 0.00 +0.135 C BRANCH 32 33 ATOM 33 O LIG 1 3.669 0.435 -3.768 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 3.400 0.241 -4.683 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 3.446 -0.367 -1.522 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 3.272 -1.722 -0.796 0.00 0.00 +0.080 C BRANCH 36 37 ATOM 37 C LIG 1 2.852 -1.455 0.650 0.00 0.00 +0.216 C ATOM 38 N LIG 1 3.704 -0.652 1.370 0.00 0.00 -0.315 N ATOM 39 H LIG 1 4.585 -0.370 0.954 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 1.828 -1.932 1.130 0.00 0.00 -0.276 OA BRANCH 38 41 ATOM 41 C LIG 1 3.508 -0.397 2.776 0.00 0.00 +0.105 C BRANCH 41 42 ATOM 42 C LIG 1 4.302 0.813 3.259 0.00 0.00 +0.037 C BRANCH 42 43 ATOM 43 C LIG 1 5.816 0.597 3.251 0.00 0.00 +0.105 C BRANCH 43 44 ATOM 44 N LIG 1 6.356 0.451 1.902 0.00 0.00 -0.323 N ATOM 45 H LIG 1 6.800 -0.455 1.766 0.00 0.00 +0.148 HD BRANCH 44 46 ATOM 46 C LIG 1 6.810 1.457 1.068 0.00 0.00 +0.165 C ATOM 47 N LIG 1 7.539 1.312 0.010 0.00 0.00 -0.151 NA BRANCH 47 48 ATOM 48 C LIG 1 7.923 0.079 -0.333 0.00 0.00 +0.207 C ATOM 49 N LIG 1 8.235 -1.010 -0.576 0.00 0.00 -0.169 NA ENDBRANCH 47 48 BRANCH 46 50 ATOM 50 S LIG 1 6.327 3.114 1.468 0.00 0.00 -0.093 S ATOM 51 C LIG 1 7.149 4.066 0.169 0.00 0.00 +0.093 C ENDBRANCH 46 50 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 52 ATOM 52 C LIG 1 4.554 -2.604 -0.845 0.00 0.00 -0.005 C ATOM 53 C LIG 1 5.001 -2.899 -2.278 0.00 0.00 +0.008 C ATOM 54 C LIG 1 4.350 -3.934 -0.106 0.00 0.00 +0.008 C ENDBRANCH 36 52 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 1 55 ATOM 55 C LIG 1 1.308 1.893 -2.993 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 2.035 2.694 -1.897 0.00 0.00 -0.009 C ATOM 57 C LIG 1 1.363 2.565 -0.521 0.00 0.00 +0.003 C ATOM 58 C LIG 1 2.117 3.363 0.538 0.00 0.00 +0.000 C ATOM 59 C LIG 1 2.231 4.836 0.156 0.00 0.00 +0.000 C ATOM 60 C LIG 1 2.838 5.013 -1.231 0.00 0.00 +0.000 C ATOM 61 C LIG 1 2.107 4.182 -2.287 0.00 0.00 +0.003 C ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 28