REMARK Name = BDB044888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.232 -0.946 0.168 0.00 0.00 +0.179 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.168 -0.379 -0.043 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.364 -1.116 0.630 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.874 0.050 -0.222 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -0.602 1.149 -0.714 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.306 0.439 -0.469 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.505 -0.447 -0.870 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.220 -1.442 -2.021 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.447 -2.346 -2.273 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.269 -1.891 -3.472 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.444 -1.921 -4.759 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.967 -1.589 -4.542 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.754 -0.724 -3.304 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.666 1.537 0.577 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.343 2.615 -0.086 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.687 3.042 -0.667 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.536 1.052 1.763 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.961 -0.117 2.334 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.668 -0.577 2.821 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.684 2.161 2.826 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.218 3.011 4.633 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.539 1.766 4.050 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -4.707 1.099 5.150 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.442 -0.496 -0.529 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.377 0.392 -1.020 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.499 -1.348 -0.742 0.00 0.00 +0.218 C ATOM 27 O LIG 1 2.462 -2.515 -0.363 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.655 -0.743 -1.537 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 4.743 -1.810 -1.784 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 5.902 -1.316 -2.617 0.00 0.00 -0.047 A ATOM 31 C LIG 1 5.743 -1.071 -3.989 0.00 0.00 +0.003 A ATOM 32 C LIG 1 6.811 -0.589 -4.748 0.00 0.00 +0.000 A ATOM 33 C LIG 1 8.045 -0.350 -4.145 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.214 -0.595 -2.784 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.148 -1.077 -2.023 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.185 0.562 -0.910 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 4.819 0.398 0.463 0.00 0.00 +0.216 C ATOM 38 N LIG 1 5.561 1.473 0.941 0.00 0.00 -0.297 N ATOM 39 C LIG 1 5.408 2.851 0.456 0.00 0.00 +0.136 C ATOM 40 C LIG 1 6.659 3.691 0.734 0.00 0.00 +0.179 C ATOM 41 O LIG 1 7.030 3.628 2.118 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 7.325 2.274 2.492 0.00 0.00 +0.179 C ATOM 43 C LIG 1 6.104 1.371 2.300 0.00 0.00 +0.136 C ATOM 44 O LIG 1 4.677 -0.633 1.119 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.459 -0.999 1.681 0.00 0.00 +0.154 C BRANCH 45 46 ATOM 46 N LIG 1 -0.400 -1.953 2.353 0.00 0.00 -0.335 N ATOM 47 C LIG 1 -0.336 -3.312 2.225 0.00 0.00 +0.199 A ATOM 48 N LIG 1 -1.266 -3.900 2.944 0.00 0.00 -0.244 NA ATOM 49 C LIG 1 -1.910 -2.887 3.604 0.00 0.00 +0.130 A ATOM 50 C LIG 1 -1.379 -1.667 3.258 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18