REMARK Name = BDB064816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.696 -4.306 -0.031 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.704 -3.826 -1.102 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.294 -4.652 -1.817 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.927 -2.522 -1.383 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.619 -2.426 -2.123 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.163 -1.282 -1.152 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -5.172 -0.176 -0.776 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.364 -0.269 -1.088 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.779 0.945 -0.106 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -5.588 1.562 -0.021 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.893 1.013 1.060 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -2.384 0.916 0.776 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.821 -0.153 0.539 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.600 2.035 0.842 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.641 1.718 0.726 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.813 3.315 0.143 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -1.686 3.039 -1.362 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -2.612 2.550 -2.007 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -0.466 3.174 -1.959 0.00 0.00 -0.300 N ATOM 20 H LIG 1 -0.467 2.916 -2.941 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.688 3.961 -1.504 0.00 0.00 +0.187 C ATOM 22 C LIG 1 1.961 3.392 -2.156 0.00 0.00 +0.236 C ATOM 23 O LIG 1 1.921 2.703 -3.180 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 3.173 3.669 -1.606 0.00 0.00 -0.305 N ATOM 25 H LIG 1 3.954 3.293 -2.136 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 3.502 4.419 -0.391 0.00 0.00 +0.200 C ATOM 27 C LIG 1 4.791 3.861 0.212 0.00 0.00 +0.231 C ATOM 28 O LIG 1 5.652 4.585 0.694 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 4.812 2.485 0.249 0.00 0.00 -0.303 N ATOM 30 H LIG 1 3.987 2.004 -0.112 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 6.011 1.639 0.230 0.00 0.00 +0.159 C ATOM 32 C LIG 1 6.257 1.400 -1.279 0.00 0.00 +0.234 C ATOM 33 O LIG 1 6.918 2.175 -1.975 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 5.556 0.445 -1.962 0.00 0.00 -0.302 N ATOM 35 H LIG 1 5.783 0.507 -2.951 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 4.980 -0.863 -1.564 0.00 0.00 +0.159 C ATOM 37 C LIG 1 3.744 -0.782 -0.614 0.00 0.00 +0.233 C ATOM 38 O LIG 1 3.388 0.287 -0.101 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 2.939 -1.863 -0.402 0.00 0.00 -0.314 N ATOM 40 H LIG 1 2.260 -1.689 0.328 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.153 -3.242 -0.785 0.00 0.00 +0.104 C ATOM 42 C LIG 1 2.001 -4.171 -0.406 0.00 0.00 +0.019 C ATOM 43 C LIG 1 0.683 -3.902 -1.140 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.396 -3.155 -0.338 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -0.759 -3.740 1.043 0.00 0.00 +0.138 C ATOM 46 C LIG 1 -2.083 -3.169 1.606 0.00 0.00 +0.230 C ATOM 47 O LIG 1 -2.100 -2.522 2.665 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -3.283 -3.347 0.986 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -4.027 -2.899 1.498 0.00 0.00 +0.149 HD ENDROOT BRANCH 45 50 ATOM 50 N LIG 1 -0.754 -5.214 1.102 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -1.421 -5.615 0.454 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -1.037 -5.505 2.038 0.00 0.00 +0.119 HD ENDBRANCH 45 50 BRANCH 21 53 ATOM 53 C LIG 1 0.531 5.469 -1.811 0.00 0.00 +0.141 C ATOM 54 C LIG 1 0.315 5.768 -3.293 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 -0.586 6.027 -1.103 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 -0.392 6.059 -0.142 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 21 53 BRANCH 16 57 ATOM 57 C LIG 1 -3.057 4.153 0.454 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 -3.135 4.636 1.904 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 -2.085 5.675 2.247 0.00 0.00 +0.305 C ATOM 60 O LIG 1 -1.083 5.918 1.593 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -2.347 6.304 3.414 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -3.182 6.021 3.834 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 16 57 BRANCH 11 63 ATOM 63 C LIG 1 -4.317 0.027 2.174 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -5.329 0.607 3.172 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -6.571 1.141 2.503 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -6.587 2.184 1.863 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -7.655 0.356 2.633 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -7.513 -0.484 3.115 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 11 63 BRANCH 31 69 ATOM 69 C LIG 1 7.181 2.141 1.094 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 8.231 3.046 0.442 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 9.312 2.260 -0.248 0.00 0.00 +0.305 C ATOM 72 O LIG 1 9.509 1.054 -0.172 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 10.135 3.047 -0.968 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 10.778 2.431 -1.375 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 31 69 BRANCH 36 75 ATOM 75 C LIG 1 6.087 -1.917 -1.347 0.00 0.00 +0.041 C BRANCH 75 76 ATOM 76 C LIG 1 7.098 -1.694 -0.226 0.00 0.00 +0.098 C BRANCH 76 77 ATOM 77 C LIG 1 6.525 -1.835 1.165 0.00 0.00 +0.211 C ATOM 78 O LIG 1 5.439 -2.344 1.408 0.00 0.00 -0.276 OA ATOM 79 N LIG 1 7.333 -1.370 2.157 0.00 0.00 -0.329 N ATOM 80 H LIG 1 8.303 -1.122 2.008 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 6.983 -1.418 3.099 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 36 75 BRANCH 6 82 ATOM 82 C LIG 1 -3.362 -0.877 -2.390 0.00 0.00 +0.152 C BRANCH 82 83 ATOM 83 C LIG 1 -4.236 -0.427 -3.530 0.00 0.00 +0.307 C ATOM 84 O LIG 1 -4.208 0.649 -4.103 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -5.098 -1.383 -3.939 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -5.606 -0.941 -4.651 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 6 82 BRANCH 1 87 ATOM 87 C LIG 1 -4.214 -5.600 0.654 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 88 C LIG 1 -5.946 -6.917 1.904 0.00 0.00 +0.007 C ATOM 89 C LIG 1 -5.664 -5.587 1.206 0.00 0.00 -0.015 C ATOM 90 C LIG 1 -5.966 -4.437 2.169 0.00 0.00 +0.007 C ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 23