REMARK Name = BDB033025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.146 -0.511 -0.228 0.00 0.00 -0.376 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.285 -1.917 -0.020 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 0.201 -2.843 -1.145 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 1.468 -2.514 -1.700 0.00 0.00 -0.375 OA BRANCH 4 5 ATOM 5 C LIG 1 2.580 -2.630 -0.815 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 C LIG 1 3.132 -1.255 -0.411 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 O LIG 1 3.277 -0.312 -1.476 0.00 0.00 -0.375 OA BRANCH 7 8 ATOM 8 C LIG 1 4.053 -0.730 -2.594 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 C LIG 1 5.543 -0.877 -2.286 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 O LIG 1 6.227 -1.191 -3.499 0.00 0.00 -0.375 OA BRANCH 10 11 ATOM 11 C LIG 1 7.609 -1.515 -3.315 0.00 0.00 +0.188 C BRANCH 11 12 ATOM 12 C LIG 1 8.456 -0.312 -2.895 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 O LIG 1 8.434 -0.185 -1.467 0.00 0.00 -0.376 OA BRANCH 13 14 ATOM 14 C LIG 1 9.194 0.949 -1.034 0.00 0.00 +0.178 C BRANCH 14 15 ATOM 15 C LIG 1 9.300 0.927 0.496 0.00 0.00 +0.129 C BRANCH 15 16 ATOM 16 N LIG 1 10.471 1.663 0.968 0.00 0.00 -0.342 N ATOM 17 H LIG 1 10.267 2.277 1.756 0.00 0.00 +0.146 HD BRANCH 16 22 ATOM 18 C LIG 1 14.039 1.223 1.898 0.00 0.00 +0.047 A ATOM 19 C LIG 1 14.353 0.022 1.226 0.00 0.00 +0.058 A ATOM 20 C LIG 1 13.350 -0.671 0.532 0.00 0.00 +0.017 A ATOM 21 C LIG 1 12.054 -0.155 0.462 0.00 0.00 +0.024 A ATOM 22 C LIG 1 11.718 1.044 1.094 0.00 0.00 +0.029 A ATOM 23 C LIG 1 12.734 1.727 1.788 0.00 0.00 +0.047 A BRANCH 18 26 ATOM 24 C LIG 1 16.239 3.358 4.106 0.00 0.00 +0.109 C ATOM 25 C LIG 1 14.949 3.038 3.395 0.00 0.00 +0.214 C ATOM 26 N LIG 1 15.043 1.877 2.655 0.00 0.00 -0.285 N ATOM 27 H LIG 1 15.923 1.360 2.730 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 13.965 3.758 3.516 0.00 0.00 -0.276 OA ENDBRANCH 18 26 BRANCH 19 29 ATOM 29 C LIG 1 15.754 -0.513 1.233 0.00 0.00 +0.251 C ATOM 30 N LIG 1 16.133 -1.165 0.081 0.00 0.00 -0.261 N ATOM 31 H LIG 1 15.532 -1.154 -0.731 0.00 0.00 +0.157 HD ATOM 32 O LIG 1 16.459 -0.285 2.212 0.00 0.00 -0.270 OA BRANCH 30 33 ATOM 33 C LIG 1 17.346 -1.750 -0.174 0.00 0.00 +0.167 A ATOM 34 S LIG 1 18.575 -1.907 0.991 0.00 0.00 -0.028 S ATOM 35 C LIG 1 19.558 -2.669 -0.170 0.00 0.00 +0.187 A ATOM 36 C LIG 1 18.897 -2.780 -1.379 0.00 0.00 +0.078 A ATOM 37 C LIG 1 19.385 -3.372 -2.654 0.00 0.00 +0.068 C ATOM 38 N LIG 1 17.612 -2.245 -1.361 0.00 0.00 -0.227 NA BRANCH 35 39 ATOM 39 N LIG 1 20.879 -3.110 0.169 0.00 0.00 +0.065 N ATOM 40 O LIG 1 21.369 -2.721 1.235 0.00 0.00 -0.126 OA ATOM 41 O LIG 1 21.444 -3.854 -0.643 0.00 0.00 -0.126 OA ENDBRANCH 35 39 ENDBRANCH 30 33 ENDBRANCH 19 29 ENDBRANCH 16 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 C LIG 1 -0.507 -0.047 -1.533 0.00 0.00 +0.178 C BRANCH 42 43 ATOM 43 C LIG 1 -0.649 1.474 -1.487 0.00 0.00 +0.132 C BRANCH 43 44 ATOM 44 N LIG 1 -1.772 1.854 -0.645 0.00 0.00 -0.312 N ATOM 45 H LIG 1 -1.844 1.347 0.229 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 -2.284 3.138 -0.679 0.00 0.00 +0.227 C ATOM 47 O LIG 1 -1.900 3.987 -1.478 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 C LIG 1 -3.399 3.371 0.353 0.00 0.00 +0.180 C BRANCH 48 49 ATOM 49 N LIG 1 -4.607 3.997 -0.239 0.00 0.00 -0.291 NA ATOM 50 C LIG 1 -5.139 3.230 -1.383 0.00 0.00 +0.104 C ATOM 51 C LIG 1 -5.664 1.819 -1.031 0.00 0.00 +0.120 C ATOM 52 N LIG 1 -6.439 1.803 0.236 0.00 0.00 -0.326 N ATOM 53 C LIG 1 -6.857 3.136 0.713 0.00 0.00 +0.120 C ATOM 54 C LIG 1 -5.660 4.124 0.797 0.00 0.00 +0.104 C BRANCH 52 55 ATOM 55 C LIG 1 -7.327 0.726 0.364 0.00 0.00 +0.048 A ATOM 56 C LIG 1 -8.634 0.827 0.841 0.00 0.00 +0.136 A ATOM 57 N LIG 1 -9.521 -0.197 0.955 0.00 0.00 -0.238 NA ATOM 58 C LIG 1 -9.126 -1.429 0.593 0.00 0.00 +0.125 A ATOM 59 C LIG 1 -7.831 -1.647 0.133 0.00 0.00 +0.045 A ATOM 60 C LIG 1 -6.939 -0.573 0.028 0.00 0.00 +0.028 A BRANCH 58 61 ATOM 61 N LIG 1 -10.003 -2.522 0.639 0.00 0.00 -0.268 N ATOM 62 H LIG 1 -9.617 -3.324 1.116 0.00 0.00 +0.156 HD BRANCH 61 63 ATOM 63 C LIG 1 -11.370 -2.490 0.892 0.00 0.00 +0.222 A ATOM 64 N LIG 1 -12.124 -1.456 0.509 0.00 0.00 -0.196 NA ATOM 65 C LIG 1 -13.442 -1.466 0.779 0.00 0.00 +0.149 A ATOM 66 C LIG 1 -14.067 -2.536 1.394 0.00 0.00 +0.040 A ATOM 67 C LIG 1 -15.514 -2.531 1.670 0.00 0.00 -0.023 A ATOM 68 C LIG 1 -16.197 -1.394 1.415 0.00 0.00 +0.085 A ATOM 69 C LIG 1 -15.534 -0.199 0.807 0.00 0.00 +0.264 A ATOM 70 O LIG 1 -16.194 0.829 0.658 0.00 0.00 -0.267 OA ATOM 71 C LIG 1 -16.128 -3.800 2.213 0.00 0.00 +0.045 C ATOM 72 C LIG 1 -13.210 -3.571 1.722 0.00 0.00 +0.126 A ATOM 73 N LIG 1 -14.206 -0.317 0.427 0.00 0.00 -0.289 N ATOM 74 N LIG 1 -11.882 -3.577 1.484 0.00 0.00 -0.222 NA BRANCH 73 75 ATOM 75 C LIG 1 -13.486 0.828 -0.163 0.00 0.00 +0.092 C ATOM 76 C LIG 1 -14.184 1.488 -1.373 0.00 0.00 +0.025 C ATOM 77 C LIG 1 -14.323 2.967 -1.017 0.00 0.00 +0.002 C ATOM 78 C LIG 1 -13.213 3.218 -0.008 0.00 0.00 +0.002 C ATOM 79 C LIG 1 -13.233 1.960 0.845 0.00 0.00 +0.025 C ENDBRANCH 73 75 BRANCH 68 80 ATOM 80 C LIG 1 -17.651 -1.300 1.754 0.00 0.00 +0.166 C ATOM 81 O LIG 1 -18.061 -1.631 2.869 0.00 0.00 -0.292 OA ATOM 82 C LIG 1 -18.596 -0.798 0.693 0.00 0.00 +0.092 C ENDBRANCH 68 80 ENDBRANCH 61 63 ENDBRANCH 58 61 ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 30