REMARK Name = BDB056982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.226 -0.110 -0.153 0.00 0.00 -0.368 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.396 -1.001 0.598 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 0.383 -0.279 1.497 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 -0.428 0.692 0.840 0.00 0.00 -0.375 OA BRANCH 4 5 ATOM 5 C LIG 1 -1.195 0.249 -0.281 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 C LIG 1 -2.123 -0.943 -0.019 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 O LIG 1 -3.062 -0.627 1.012 0.00 0.00 -0.376 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.934 -1.722 1.322 0.00 0.00 +0.178 C BRANCH 8 9 ATOM 9 C LIG 1 -5.134 -1.773 0.376 0.00 0.00 +0.132 C BRANCH 9 10 ATOM 10 N LIG 1 -5.983 -0.607 0.527 0.00 0.00 -0.313 N ATOM 11 H LIG 1 -5.561 0.244 0.881 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -7.253 -0.575 -0.001 0.00 0.00 +0.216 C ATOM 13 O LIG 1 -7.729 -1.499 -0.655 0.00 0.00 -0.276 OA BRANCH 12 14 ATOM 14 C LIG 1 -7.984 0.728 0.246 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -9.502 0.520 0.209 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -9.988 -0.216 1.421 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -11.302 -0.640 1.529 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -11.307 -1.418 2.680 0.00 0.00 +0.135 A ATOM 19 N LIG 1 -10.111 -1.390 3.236 0.00 0.00 -0.134 NA ATOM 20 C LIG 1 -12.479 -2.100 3.277 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -12.296 -0.310 0.603 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -13.596 -1.351 0.342 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -14.157 -0.429 -0.977 0.00 0.00 -0.008 A ATOM 24 C LIG 1 -13.372 0.694 -1.202 0.00 0.00 -0.029 A ATOM 25 C LIG 1 -13.607 1.652 -2.332 0.00 0.00 +0.045 C ATOM 26 C LIG 1 -15.357 -0.893 -1.741 0.00 0.00 +0.052 C ATOM 27 C LIG 1 -12.313 0.814 -0.208 0.00 0.00 +0.035 A ATOM 28 C LIG 1 -11.402 1.961 -0.037 0.00 0.00 +0.076 C ATOM 29 N LIG 1 -9.289 -0.633 2.454 0.00 0.00 -0.132 NA ATOM 30 N LIG 1 -10.131 1.846 0.152 0.00 0.00 -0.271 NA BRANCH 28 31 ATOM 31 C LIG 1 -11.990 3.337 -0.035 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -11.227 4.404 -0.530 0.00 0.00 +0.011 A ATOM 33 C LIG 1 -11.746 5.701 -0.525 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -13.022 5.935 -0.015 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -13.663 7.531 -0.015 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -13.782 4.883 0.497 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -13.265 3.585 0.494 0.00 0.00 +0.011 A ENDBRANCH 28 31 ENDBRANCH 14 15 ENDBRANCH 12 14 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 38 ATOM 38 C LIG 1 3.316 0.423 0.593 0.00 0.00 +0.255 C BRANCH 38 41 ATOM 39 N LIG 1 4.510 -1.557 -0.186 0.00 0.00 -0.302 N ATOM 40 H LIG 1 3.930 -1.391 -1.006 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 4.519 -0.524 0.722 0.00 0.00 +0.239 C ATOM 42 O LIG 1 5.405 -0.356 1.553 0.00 0.00 -0.273 OA BRANCH 39 43 ATOM 43 C LIG 1 5.636 -2.483 -0.355 0.00 0.00 +0.164 C BRANCH 43 46 ATOM 44 C LIG 1 8.703 -2.346 -0.300 0.00 0.00 +0.164 C ATOM 45 N LIG 1 7.860 -1.929 -1.435 0.00 0.00 -0.286 N ATOM 46 C LIG 1 6.484 -1.902 -1.517 0.00 0.00 +0.237 C ATOM 47 O LIG 1 5.926 -1.419 -2.509 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 8.665 -1.747 -2.636 0.00 0.00 +0.140 C ATOM 49 C LIG 1 9.920 -2.577 -2.375 0.00 0.00 +0.134 C ATOM 50 C LIG 1 10.128 -2.429 -0.877 0.00 0.00 +0.065 C BRANCH 44 53 ATOM 51 N LIG 1 8.398 -0.047 0.490 0.00 0.00 -0.310 N ATOM 52 H LIG 1 8.023 0.107 -0.437 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 8.728 -1.331 0.856 0.00 0.00 +0.234 C ATOM 54 O LIG 1 9.147 -1.639 1.970 0.00 0.00 -0.274 OA BRANCH 51 55 ATOM 55 C LIG 1 8.415 1.055 1.419 0.00 0.00 +0.139 C BRANCH 55 59 ATOM 56 C LIG 1 11.983 3.413 0.769 0.00 0.00 -0.010 A ATOM 57 C LIG 1 10.799 3.714 0.082 0.00 0.00 +0.009 A ATOM 58 C LIG 1 9.641 2.962 0.298 0.00 0.00 +0.006 A ATOM 59 C LIG 1 9.648 1.894 1.204 0.00 0.00 -0.030 A ATOM 60 C LIG 1 10.836 1.583 1.879 0.00 0.00 +0.006 A ATOM 61 C LIG 1 11.992 2.340 1.668 0.00 0.00 +0.009 A BRANCH 56 64 ATOM 62 C LIG 1 13.722 3.687 -1.935 0.00 0.00 +0.067 C ATOM 63 C LIG 1 13.953 4.346 -0.621 0.00 0.00 +0.053 A ATOM 64 C LIG 1 13.190 4.200 0.530 0.00 0.00 +0.042 A ATOM 65 S LIG 1 13.855 5.161 1.789 0.00 0.00 -0.075 S ATOM 66 C LIG 1 15.083 5.688 0.719 0.00 0.00 +0.156 A ATOM 67 N LIG 1 15.037 5.203 -0.501 0.00 0.00 -0.252 NA ENDBRANCH 56 64 ENDBRANCH 55 59 ENDBRANCH 51 55 ENDBRANCH 44 53 BRANCH 49 68 ATOM 68 O LIG 1 9.678 -3.948 -2.688 0.00 0.00 -0.390 OA ATOM 69 H LIG 1 10.510 -4.433 -2.546 0.00 0.00 +0.210 HD ENDBRANCH 49 68 ENDBRANCH 43 46 BRANCH 43 70 ATOM 70 C LIG 1 5.121 -3.937 -0.632 0.00 0.00 -0.011 C ATOM 71 C LIG 1 4.240 -4.026 -1.896 0.00 0.00 +0.013 C ATOM 72 C LIG 1 4.279 -4.415 0.573 0.00 0.00 +0.013 C ATOM 73 C LIG 1 6.290 -4.926 -0.799 0.00 0.00 +0.013 C ENDBRANCH 43 70 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 22