REMARK Name = BDB044287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.866 -1.666 -0.366 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.243 -2.260 -1.488 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.382 -2.610 -2.199 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.334 -1.467 -0.513 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.316 -0.703 0.195 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.679 -2.232 -1.828 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -1.936 -3.225 -2.991 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -1.191 -2.932 -4.317 0.00 0.00 -0.015 C ATOM 9 C LIG 1 -1.544 -1.559 -4.888 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -1.538 -4.021 -5.341 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -2.585 -2.544 -0.587 0.00 0.00 +0.148 C BRANCH 11 12 ATOM 12 O LIG 1 -2.179 -3.796 0.015 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 -2.825 -3.974 0.721 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -4.103 -2.613 -0.894 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 N LIG 1 -4.627 -1.474 -1.652 0.00 0.00 -0.303 NA ATOM 16 H LIG 1 -5.472 -1.796 -2.134 0.00 0.00 +0.123 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.081 -0.354 -0.785 0.00 0.00 +0.143 C BRANCH 17 20 ATOM 18 N LIG 1 -7.004 0.198 0.684 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -6.574 1.115 0.743 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -6.514 -0.667 -0.269 0.00 0.00 +0.231 C ATOM 21 O LIG 1 -7.154 -1.635 -0.679 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -8.428 0.180 1.013 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 C LIG 1 -9.086 1.163 0.011 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -10.314 0.774 -0.459 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -10.770 -0.048 -0.069 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -8.549 2.227 -0.298 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -11.201 1.671 -1.175 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 C LIG 1 -12.456 1.917 -0.358 0.00 0.00 +0.058 A ATOM 29 N LIG 1 -13.059 0.823 0.185 0.00 0.00 -0.258 NA ATOM 30 C LIG 1 -14.170 1.036 0.928 0.00 0.00 +0.111 A ATOM 31 C LIG 1 -14.718 2.286 1.159 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -14.099 3.390 0.583 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -12.946 3.208 -0.179 0.00 0.00 +0.025 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 34 ATOM 34 C LIG 1 -8.669 0.654 2.467 0.00 0.00 +0.015 C ATOM 35 C LIG 1 -10.162 0.632 2.827 0.00 0.00 +0.010 C BRANCH 34 37 ATOM 36 C LIG 1 -8.125 -1.634 3.539 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -7.851 -0.141 3.511 0.00 0.00 +0.002 C ENDBRANCH 34 37 ENDBRANCH 22 34 ENDBRANCH 18 22 ENDBRANCH 17 20 BRANCH 17 38 ATOM 38 C LIG 1 -5.042 0.987 -1.562 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -5.872 0.961 -2.853 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -3.603 1.411 -1.878 0.00 0.00 +0.009 C ENDBRANCH 17 38 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 41 ATOM 41 N LIG 1 2.405 -0.857 0.728 0.00 0.00 -0.301 N ATOM 42 H LIG 1 2.016 -1.058 1.641 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 3.059 0.339 0.522 0.00 0.00 +0.243 C ATOM 44 O LIG 1 3.254 0.782 -0.610 0.00 0.00 -0.273 OA BRANCH 43 45 ATOM 45 C LIG 1 3.678 0.978 1.809 0.00 0.00 +0.208 C BRANCH 45 46 ATOM 46 C LIG 1 2.627 1.204 2.919 0.00 0.00 +0.076 C BRANCH 46 47 ATOM 47 C LIG 1 1.539 2.193 2.571 0.00 0.00 -0.044 A ATOM 48 C LIG 1 1.794 3.570 2.547 0.00 0.00 +0.004 A ATOM 49 C LIG 1 0.787 4.474 2.204 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -0.489 4.008 1.889 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -0.758 2.643 1.916 0.00 0.00 +0.000 A ATOM 52 C LIG 1 0.252 1.742 2.259 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 45 46 BRANCH 45 53 ATOM 53 O LIG 1 4.460 2.169 1.744 0.00 0.00 -0.365 OA BRANCH 53 54 ATOM 54 C LIG 1 5.416 2.242 0.687 0.00 0.00 +0.183 C BRANCH 54 55 ATOM 55 C LIG 1 6.504 3.251 1.120 0.00 0.00 +0.102 C ATOM 56 N LIG 1 7.568 3.469 0.129 0.00 0.00 -0.295 N ATOM 57 C LIG 1 8.707 2.725 -0.107 0.00 0.00 +0.237 C ATOM 58 O LIG 1 9.587 3.135 -0.877 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 7.452 4.789 -0.484 0.00 0.00 +0.108 C ATOM 60 C LIG 1 6.103 5.317 -0.035 0.00 0.00 +0.021 C ATOM 61 C LIG 1 5.917 4.661 1.325 0.00 0.00 +0.026 C BRANCH 57 62 ATOM 62 C LIG 1 8.934 1.413 0.669 0.00 0.00 +0.168 C BRANCH 62 63 ATOM 63 N LIG 1 9.891 0.641 -0.127 0.00 0.00 -0.269 N ATOM 64 H LIG 1 10.618 1.172 -0.590 0.00 0.00 +0.153 HD ATOM 65 C LIG 1 9.620 -0.551 -0.715 0.00 0.00 +0.401 C ATOM 66 O LIG 1 8.614 -1.216 -0.539 0.00 0.00 -0.226 OA BRANCH 65 67 ATOM 67 O LIG 1 10.669 -0.863 -1.505 0.00 0.00 -0.445 OA BRANCH 67 68 ATOM 68 C LIG 1 10.731 -2.119 -2.229 0.00 0.00 +0.107 C ATOM 69 C LIG 1 12.078 -2.061 -2.966 0.00 0.00 +0.055 C ATOM 70 C LIG 1 9.604 -2.235 -3.255 0.00 0.00 +0.055 C ATOM 71 C LIG 1 10.751 -3.312 -1.272 0.00 0.00 +0.055 C ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 9.539 1.719 2.049 0.00 0.00 +0.086 C BRANCH 72 73 ATOM 73 C LIG 1 9.650 0.500 2.901 0.00 0.00 +0.038 A ATOM 74 N LIG 1 10.771 -0.294 2.932 0.00 0.00 -0.348 N ATOM 75 H LIG 1 11.620 -0.165 2.398 0.00 0.00 +0.166 HD ATOM 76 C LIG 1 10.524 -1.319 3.800 0.00 0.00 +0.196 A ATOM 77 N LIG 1 9.326 -1.224 4.337 0.00 0.00 -0.244 NA ATOM 78 C LIG 1 8.774 -0.096 3.785 0.00 0.00 +0.133 A ENDBRANCH 72 73 ENDBRANCH 62 72 ENDBRANCH 57 62 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 45 53 ENDBRANCH 43 45 ENDBRANCH 1 41 BRANCH 1 79 ATOM 79 C LIG 1 2.227 -3.151 -0.140 0.00 0.00 +0.086 C BRANCH 79 80 ATOM 80 C LIG 1 1.698 -3.702 1.144 0.00 0.00 +0.038 A ATOM 81 N LIG 1 0.385 -4.079 1.319 0.00 0.00 -0.348 N ATOM 82 H LIG 1 -0.363 -4.045 0.630 0.00 0.00 +0.166 HD ATOM 83 C LIG 1 0.245 -4.486 2.616 0.00 0.00 +0.196 A ATOM 84 N LIG 1 1.383 -4.415 3.269 0.00 0.00 -0.244 NA ATOM 85 C LIG 1 2.293 -3.936 2.365 0.00 0.00 +0.133 A ENDBRANCH 79 80 ENDBRANCH 1 79 TORSDOF 32