REMARK Name = BDB045341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.515 -1.345 0.293 0.00 0.00 +0.237 C ATOM 2 N LIG 1 4.559 -0.475 -0.219 0.00 0.00 -0.284 N ATOM 3 C LIG 1 5.043 0.701 -0.954 0.00 0.00 +0.167 C ATOM 4 C LIG 1 4.093 1.109 -2.085 0.00 0.00 +0.067 C ATOM 5 C LIG 1 2.678 1.252 -1.600 0.00 0.00 -0.040 A ATOM 6 C LIG 1 2.243 0.491 -0.509 0.00 0.00 -0.027 A ATOM 7 C LIG 1 0.918 0.629 -0.057 0.00 0.00 +0.009 A ATOM 8 C LIG 1 0.018 1.505 -0.679 0.00 0.00 -0.042 A ATOM 9 C LIG 1 0.473 2.244 -1.782 0.00 0.00 +0.004 A ATOM 10 C LIG 1 1.786 2.116 -2.241 0.00 0.00 +0.004 A ATOM 11 C LIG 1 3.156 -0.486 0.197 0.00 0.00 +0.144 C ATOM 12 O LIG 1 6.702 -1.263 -0.055 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -1.401 1.708 -0.196 0.00 0.00 +0.039 C ATOM 14 C LIG 1 -1.846 0.967 1.067 0.00 0.00 +0.117 C ATOM 15 N LIG 1 -3.289 1.055 1.005 0.00 0.00 -0.288 N ATOM 16 C LIG 1 -4.059 0.919 2.137 0.00 0.00 +0.237 C ATOM 17 O LIG 1 -3.547 0.668 3.234 0.00 0.00 -0.274 OA ATOM 18 C LIG 1 -3.741 1.014 -0.385 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -2.477 1.297 -1.219 0.00 0.00 +0.041 C BRANCH 18 20 ATOM 20 C LIG 1 -4.269 -0.390 -0.760 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -5.079 -0.405 -1.873 0.00 0.00 -0.307 N ATOM 22 H LIG 1 -5.280 0.446 -2.380 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -3.952 -1.405 -0.149 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -5.557 -1.653 -2.454 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -6.905 -1.451 -3.127 0.00 0.00 -0.024 A ATOM 26 C LIG 1 -7.177 -1.965 -4.410 0.00 0.00 -0.042 A ATOM 27 C LIG 1 -8.443 -1.767 -4.985 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.448 -1.106 -4.281 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.198 -0.633 -2.997 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.130 -2.708 -5.201 0.00 0.00 +0.035 C ATOM 31 C LIG 1 -5.029 -3.282 -4.315 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -7.939 -0.807 -2.423 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -4.476 -2.196 -3.405 0.00 0.00 +0.027 C ENDBRANCH 21 24 ENDBRANCH 18 20 BRANCH 16 34 ATOM 34 C LIG 1 -5.592 1.105 2.023 0.00 0.00 +0.164 C BRANCH 34 35 ATOM 35 C LIG 1 -6.082 2.500 2.526 0.00 0.00 -0.011 C ATOM 36 C LIG 1 -5.726 2.756 4.003 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -5.460 3.625 1.674 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -7.615 2.594 2.377 0.00 0.00 +0.013 C ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 N LIG 1 -6.166 -0.003 2.784 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -5.621 -0.320 3.582 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -7.101 -0.851 2.236 0.00 0.00 +0.230 C ATOM 42 O LIG 1 -7.658 -0.622 1.163 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 -7.384 -2.108 3.082 0.00 0.00 +0.137 C ATOM 44 C LIG 1 -6.294 -3.139 2.803 0.00 0.00 +0.034 C BRANCH 43 45 ATOM 45 N LIG 1 -8.699 -2.694 2.744 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 -8.764 -2.723 1.722 0.00 0.00 +0.122 HD ATOM 47 C LIG 1 -9.800 -1.889 3.259 0.00 0.00 +0.101 C ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 34 39 ENDBRANCH 16 34 ENDBRANCH 8 13 BRANCH 3 48 ATOM 48 C LIG 1 5.311 1.882 0.011 0.00 0.00 +0.234 C ATOM 49 N LIG 1 6.137 2.857 -0.507 0.00 0.00 -0.307 N ATOM 50 H LIG 1 6.517 2.762 -1.439 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 4.820 1.965 1.136 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 6.423 4.090 0.212 0.00 0.00 +0.103 C ATOM 53 C LIG 1 7.821 4.588 -0.119 0.00 0.00 -0.024 A ATOM 54 C LIG 1 8.073 5.946 -0.399 0.00 0.00 -0.042 A ATOM 55 C LIG 1 9.383 6.362 -0.690 0.00 0.00 +0.004 A ATOM 56 C LIG 1 10.443 5.455 -0.661 0.00 0.00 +0.000 A ATOM 57 C LIG 1 10.204 4.122 -0.347 0.00 0.00 +0.000 A ATOM 58 C LIG 1 6.961 6.966 -0.431 0.00 0.00 +0.035 C ATOM 59 C LIG 1 5.725 6.512 0.338 0.00 0.00 +0.007 C ATOM 60 C LIG 1 8.906 3.692 -0.073 0.00 0.00 +0.006 A ATOM 61 C LIG 1 5.322 5.114 -0.106 0.00 0.00 +0.027 C ENDBRANCH 49 52 ENDBRANCH 3 48 BRANCH 1 62 ATOM 62 C LIG 1 5.085 -2.479 1.266 0.00 0.00 +0.164 C BRANCH 62 64 ATOM 63 C LIG 1 4.874 -4.378 -0.304 0.00 0.00 +0.230 C ATOM 64 N LIG 1 5.611 -3.707 0.660 0.00 0.00 -0.302 N ATOM 65 H LIG 1 6.618 -3.738 0.553 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 3.723 -4.053 -0.581 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 C LIG 1 5.672 -5.495 -1.019 0.00 0.00 +0.137 C ATOM 68 C LIG 1 6.356 -4.927 -2.260 0.00 0.00 +0.034 C BRANCH 67 70 ATOM 69 C LIG 1 3.842 -6.593 -2.274 0.00 0.00 +0.101 C ATOM 70 N LIG 1 4.874 -6.717 -1.253 0.00 0.00 -0.309 NA ATOM 71 H LIG 1 5.503 -7.470 -1.528 0.00 0.00 +0.122 HD ENDBRANCH 67 70 ENDBRANCH 63 67 ENDBRANCH 62 64 BRANCH 62 72 ATOM 72 C LIG 1 5.603 -2.285 2.729 0.00 0.00 -0.011 C ATOM 73 C LIG 1 7.139 -2.200 2.833 0.00 0.00 +0.013 C ATOM 74 C LIG 1 5.008 -1.004 3.341 0.00 0.00 +0.013 C ATOM 75 C LIG 1 5.132 -3.478 3.591 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 1 62 TORSDOF 15