REMARK Name = BDB054236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.952 1.963 -2.760 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.304 1.552 -1.618 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.570 0.660 -1.216 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.557 2.905 -3.444 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.922 2.162 -1.120 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.131 1.222 -1.387 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 1.876 -0.049 -0.780 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 2.328 -0.052 0.093 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 2.374 0.994 -2.888 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 3.729 0.382 -3.311 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 4.153 -0.858 -2.513 0.00 0.00 +0.217 C ATOM 12 N LIG 1 4.836 -0.621 -1.346 0.00 0.00 -0.304 N ATOM 13 H LIG 1 4.706 0.280 -0.907 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 3.920 -1.993 -2.924 0.00 0.00 -0.275 OA BRANCH 12 15 ATOM 15 C LIG 1 5.178 -1.697 -0.419 0.00 0.00 +0.162 C BRANCH 15 16 ATOM 16 C LIG 1 4.376 -1.475 0.886 0.00 0.00 +0.234 C ATOM 17 N LIG 1 4.433 -2.521 1.779 0.00 0.00 -0.308 N ATOM 18 H LIG 1 5.018 -3.316 1.563 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 3.750 -0.433 1.097 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 3.992 -2.369 3.153 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 C LIG 1 5.155 -2.040 4.065 0.00 0.00 +0.058 A ATOM 22 N LIG 1 5.314 -0.746 4.436 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 6.380 -0.442 5.208 0.00 0.00 +0.111 A ATOM 24 C LIG 1 7.314 -1.372 5.631 0.00 0.00 +0.020 A ATOM 25 C LIG 1 7.145 -2.694 5.240 0.00 0.00 +0.003 A ATOM 26 C LIG 1 6.054 -3.038 4.446 0.00 0.00 +0.025 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 27 ATOM 27 C LIG 1 6.705 -1.760 -0.154 0.00 0.00 +0.015 C ATOM 28 C LIG 1 7.253 -0.441 0.410 0.00 0.00 +0.010 C BRANCH 27 29 ATOM 29 C LIG 1 7.451 -2.181 -1.438 0.00 0.00 +0.002 C ATOM 30 C LIG 1 8.927 -2.482 -1.215 0.00 0.00 +0.004 C ENDBRANCH 27 29 ENDBRANCH 15 27 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 31 ATOM 31 C LIG 1 4.900 1.387 -3.548 0.00 0.00 -0.005 C ATOM 32 C LIG 1 4.806 1.992 -4.958 0.00 0.00 +0.008 C ATOM 33 C LIG 1 5.015 2.532 -2.538 0.00 0.00 +0.008 C ENDBRANCH 10 31 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 34 ATOM 34 C LIG 1 0.782 2.455 0.388 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 -0.334 3.458 0.751 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -0.110 4.838 0.132 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -0.441 3.584 2.273 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 5 34 ENDBRANCH 2 5 BRANCH 1 38 ATOM 38 C LIG 1 -2.099 1.026 -3.211 0.00 0.00 +0.162 C BRANCH 38 39 ATOM 39 N LIG 1 -2.664 0.170 -2.157 0.00 0.00 -0.288 N ATOM 40 C LIG 1 -3.335 0.626 -1.026 0.00 0.00 +0.240 C ATOM 41 O LIG 1 -3.357 1.772 -0.602 0.00 0.00 -0.273 OA ATOM 42 C LIG 1 -4.091 -0.559 -0.390 0.00 0.00 +0.119 C ATOM 43 C LIG 1 -3.339 -1.740 -1.025 0.00 0.00 +0.054 C ATOM 44 C LIG 1 -2.939 -1.226 -2.394 0.00 0.00 +0.111 C BRANCH 42 45 ATOM 45 N LIG 1 -3.911 -0.424 1.051 0.00 0.00 -0.267 N ATOM 46 H LIG 1 -3.887 0.513 1.438 0.00 0.00 +0.153 HD ATOM 47 C LIG 1 -3.982 -1.435 1.952 0.00 0.00 +0.401 C ATOM 48 O LIG 1 -4.060 -2.623 1.685 0.00 0.00 -0.226 OA BRANCH 47 49 ATOM 49 O LIG 1 -3.929 -0.906 3.197 0.00 0.00 -0.446 OA BRANCH 49 50 ATOM 50 C LIG 1 -3.985 -1.850 4.272 0.00 0.00 +0.269 C BRANCH 50 51 ATOM 51 C LIG 1 -5.402 -1.981 4.768 0.00 0.00 -0.010 A ATOM 52 C LIG 1 -6.199 -3.060 4.364 0.00 0.00 +0.007 A ATOM 53 C LIG 1 -7.512 -3.179 4.820 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -8.046 -2.214 5.673 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -7.268 -1.128 6.068 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -5.952 -1.010 5.617 0.00 0.00 +0.007 A ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 42 45 BRANCH 42 57 ATOM 57 C LIG 1 -5.565 -0.397 -0.840 0.00 0.00 +0.070 C BRANCH 57 58 ATOM 58 C LIG 1 -6.528 -1.488 -0.437 0.00 0.00 -0.045 A ATOM 59 C LIG 1 -6.774 -2.575 -1.288 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -7.682 -3.571 -0.923 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -8.361 -3.486 0.291 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -8.130 -2.406 1.140 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -7.217 -1.414 0.780 0.00 0.00 +0.004 A ENDBRANCH 57 58 ENDBRANCH 42 57 ENDBRANCH 38 39 BRANCH 38 64 ATOM 64 C LIG 1 -3.137 1.684 -4.140 0.00 0.00 +0.032 C BRANCH 64 65 ATOM 65 C LIG 1 -4.154 2.658 -3.535 0.00 0.00 +0.002 C BRANCH 65 67 ATOM 66 C LIG 1 -4.631 4.902 -2.496 0.00 0.00 +0.004 C ATOM 67 C LIG 1 -3.552 3.958 -3.004 0.00 0.00 -0.003 C ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 38 64 ENDBRANCH 1 38 TORSDOF 26