REMARK Name = BDB060240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.161 -0.147 -1.880 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.525 2.057 -1.006 0.00 0.00 +0.231 C ATOM 3 N LIG 1 -0.134 0.852 -1.562 0.00 0.00 -0.301 N ATOM 4 H LIG 1 0.740 0.477 -1.185 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.707 2.300 -0.781 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.598 3.036 -0.637 0.00 0.00 +0.200 C BRANCH 6 8 ATOM 7 C LIG 1 2.838 2.006 -0.735 0.00 0.00 +0.234 C ATOM 8 N LIG 1 1.868 2.792 -1.320 0.00 0.00 -0.305 N ATOM 9 H LIG 1 1.921 3.030 -2.302 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 2.700 1.571 0.410 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 6.213 1.186 -0.498 0.00 0.00 +0.237 C ATOM 12 N LIG 1 4.935 0.797 -0.848 0.00 0.00 -0.286 N ATOM 13 C LIG 1 4.072 1.693 -1.625 0.00 0.00 +0.165 C ATOM 14 C LIG 1 3.699 0.877 -2.860 0.00 0.00 +0.070 C ATOM 15 C LIG 1 3.600 -0.532 -2.300 0.00 0.00 +0.186 C ATOM 16 F LIG 1 2.394 -0.630 -1.670 0.00 0.00 -0.244 F ATOM 17 C LIG 1 4.751 -0.589 -1.291 0.00 0.00 +0.145 C ATOM 18 O LIG 1 6.873 1.993 -1.157 0.00 0.00 -0.274 OA BRANCH 11 19 ATOM 19 C LIG 1 6.708 0.604 0.841 0.00 0.00 +0.170 C BRANCH 19 21 ATOM 20 C LIG 1 8.623 -0.839 0.214 0.00 0.00 +0.234 C ATOM 21 N LIG 1 8.145 0.329 0.764 0.00 0.00 -0.302 N ATOM 22 H LIG 1 8.798 1.038 1.078 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 7.886 -1.694 -0.268 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 10.157 -1.034 0.307 0.00 0.00 +0.159 C BRANCH 24 27 ATOM 25 C LIG 1 11.516 -3.913 2.374 0.00 0.00 +0.109 C ATOM 26 C LIG 1 11.528 -2.582 1.683 0.00 0.00 +0.211 C ATOM 27 N LIG 1 10.355 -2.293 1.030 0.00 0.00 -0.304 N ATOM 28 H LIG 1 9.610 -2.979 0.971 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 12.500 -1.829 1.702 0.00 0.00 -0.276 OA ENDBRANCH 24 27 BRANCH 24 30 ATOM 30 C LIG 1 10.797 -1.106 -1.093 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 11.464 0.194 -1.585 0.00 0.00 -0.015 C ATOM 32 C LIG 1 10.473 1.349 -1.701 0.00 0.00 +0.007 C ATOM 33 C LIG 1 12.656 0.588 -0.726 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 20 24 ENDBRANCH 19 21 BRANCH 19 34 ATOM 34 C LIG 1 6.362 1.651 1.903 0.00 0.00 +0.152 C BRANCH 34 35 ATOM 35 C LIG 1 6.325 1.077 3.284 0.00 0.00 +0.307 C ATOM 36 O LIG 1 6.947 0.116 3.712 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 5.550 1.816 4.111 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 5.652 1.410 5.000 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 19 34 ENDBRANCH 11 19 ENDBRANCH 7 13 ENDBRANCH 6 8 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 39 ATOM 39 C LIG 1 -1.390 -1.025 -0.641 0.00 0.00 +0.236 C ATOM 40 N LIG 1 -2.614 -1.655 -0.571 0.00 0.00 -0.305 N ATOM 41 H LIG 1 -3.433 -1.192 -0.973 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -0.525 -1.185 0.220 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C LIG 1 -2.872 -2.669 0.446 0.00 0.00 +0.200 C BRANCH 43 44 ATOM 44 C LIG 1 -3.364 -2.126 1.790 0.00 0.00 +0.231 C ATOM 45 N LIG 1 -2.831 -0.917 2.182 0.00 0.00 -0.303 N ATOM 46 H LIG 1 -2.138 -0.475 1.581 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -4.116 -2.783 2.508 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 -3.340 -0.226 3.365 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 -4.749 0.357 3.081 0.00 0.00 +0.234 C ATOM 50 N LIG 1 -5.021 0.549 1.745 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -4.356 0.152 1.085 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -5.519 0.708 3.969 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C LIG 1 -6.399 0.609 1.260 0.00 0.00 +0.163 C BRANCH 53 54 ATOM 54 C LIG 1 -6.370 -0.016 -0.168 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -7.609 -0.286 -0.700 0.00 0.00 -0.302 N ATOM 56 H LIG 1 -8.412 0.215 -0.313 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 -5.310 -0.320 -0.737 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 -7.800 -0.836 -2.037 0.00 0.00 +0.159 C BRANCH 58 59 ATOM 59 C LIG 1 -8.202 0.306 -2.995 0.00 0.00 +0.231 C ATOM 60 O LIG 1 -8.580 1.411 -2.619 0.00 0.00 -0.274 OA ATOM 61 N LIG 1 -8.171 0.016 -4.330 0.00 0.00 -0.328 N ATOM 62 H LIG 1 -8.370 0.793 -4.946 0.00 0.00 +0.145 HD ATOM 63 H LIG 1 -7.625 -0.754 -4.696 0.00 0.00 +0.145 HD ENDBRANCH 58 59 BRANCH 58 64 ATOM 64 C LIG 1 -8.900 -1.917 -2.031 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 C LIG 1 -8.680 -3.069 -1.028 0.00 0.00 -0.015 C ATOM 66 C LIG 1 -7.395 -3.837 -1.317 0.00 0.00 +0.007 C ATOM 67 C LIG 1 -9.876 -4.021 -1.061 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 58 64 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 68 ATOM 68 C LIG 1 -6.963 2.043 1.295 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 C LIG 1 -8.476 2.075 1.404 0.00 0.00 -0.045 A ATOM 70 C LIG 1 -9.116 1.572 2.545 0.00 0.00 +0.004 A ATOM 71 C LIG 1 -10.508 1.547 2.624 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -11.278 2.025 1.569 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -10.656 2.550 0.441 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -9.263 2.586 0.363 0.00 0.00 +0.004 A ENDBRANCH 68 69 ENDBRANCH 53 68 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 75 ATOM 75 C LIG 1 -2.387 0.853 3.885 0.00 0.00 +0.043 C BRANCH 75 76 ATOM 76 C LIG 1 -2.117 2.004 2.908 0.00 0.00 +0.123 C BRANCH 76 77 ATOM 77 C LIG 1 -1.478 3.179 3.590 0.00 0.00 +0.305 C ATOM 78 O LIG 1 -1.761 4.351 3.399 0.00 0.00 -0.251 OA BRANCH 77 79 ATOM 79 O LIG 1 -0.480 2.846 4.430 0.00 0.00 -0.481 OA ATOM 80 H LIG 1 -0.154 3.694 4.787 0.00 0.00 +0.295 HD ENDBRANCH 77 79 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 48 75 ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 1 39 BRANCH 1 81 ATOM 81 C LIG 1 -0.771 -1.047 -3.071 0.00 0.00 +0.141 C ATOM 82 C LIG 1 -0.482 -0.241 -4.330 0.00 0.00 +0.040 C BRANCH 81 83 ATOM 83 O LIG 1 0.368 -1.859 -2.807 0.00 0.00 -0.390 OA ATOM 84 H LIG 1 1.043 -1.317 -2.355 0.00 0.00 +0.210 HD ENDBRANCH 81 83 ENDBRANCH 1 81 TORSDOF 32