REMARK Name = BDB056978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.548 -2.104 -1.997 0.00 0.00 -0.375 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.823 -1.701 -1.930 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 1.524 -2.157 -0.642 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 1.284 -1.256 0.443 0.00 0.00 -0.368 OA BRANCH 4 5 ATOM 5 C LIG 1 2.210 -0.183 0.508 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 C LIG 1 3.561 -0.532 1.157 0.00 0.00 +0.239 C ATOM 7 N LIG 1 4.421 0.554 1.272 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.316 1.242 0.534 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 3.853 -1.658 1.544 0.00 0.00 -0.273 OA BRANCH 7 10 ATOM 10 C LIG 1 5.810 0.382 1.773 0.00 0.00 +0.164 C BRANCH 10 11 ATOM 11 C LIG 1 6.548 -0.403 0.608 0.00 0.00 +0.237 C ATOM 12 N LIG 1 7.795 -0.971 0.678 0.00 0.00 -0.286 N ATOM 13 C LIG 1 8.808 -0.997 1.740 0.00 0.00 +0.164 C ATOM 14 C LIG 1 9.640 -2.242 1.429 0.00 0.00 +0.065 C ATOM 15 C LIG 1 9.637 -2.296 -0.091 0.00 0.00 +0.134 C ATOM 16 C LIG 1 8.233 -1.812 -0.442 0.00 0.00 +0.140 C ATOM 17 O LIG 1 6.011 -0.398 -0.517 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 9.736 0.237 1.739 0.00 0.00 +0.234 C ATOM 19 N LIG 1 9.659 1.036 0.620 0.00 0.00 -0.310 N ATOM 20 H LIG 1 9.031 0.757 -0.127 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 10.540 0.432 2.648 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 10.656 2.039 0.336 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C LIG 1 11.790 1.443 -0.462 0.00 0.00 -0.030 A ATOM 24 C LIG 1 12.847 0.793 0.192 0.00 0.00 +0.006 A ATOM 25 C LIG 1 13.883 0.202 -0.535 0.00 0.00 +0.009 A ATOM 26 C LIG 1 13.882 0.246 -1.934 0.00 0.00 -0.010 A ATOM 27 C LIG 1 12.826 0.893 -2.590 0.00 0.00 +0.009 A ATOM 28 C LIG 1 11.787 1.482 -1.861 0.00 0.00 +0.006 A BRANCH 26 29 ATOM 29 C LIG 1 14.961 -0.372 -2.703 0.00 0.00 +0.042 A ATOM 30 C LIG 1 15.861 0.186 -3.604 0.00 0.00 +0.053 A ATOM 31 C LIG 1 15.966 1.618 -4.002 0.00 0.00 +0.067 C ATOM 32 N LIG 1 16.753 -0.710 -4.179 0.00 0.00 -0.252 NA ATOM 33 C LIG 1 16.527 -1.916 -3.715 0.00 0.00 +0.156 A ATOM 34 S LIG 1 15.253 -2.064 -2.582 0.00 0.00 -0.075 S ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 15 35 ATOM 35 O LIG 1 9.894 -3.617 -0.532 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 9.914 -3.610 -1.504 0.00 0.00 +0.210 HD ENDBRANCH 15 35 ENDBRANCH 10 11 BRANCH 10 37 ATOM 37 C LIG 1 5.839 0.029 3.308 0.00 0.00 -0.011 C ATOM 38 C LIG 1 6.973 0.830 4.002 0.00 0.00 +0.013 C ATOM 39 C LIG 1 4.560 0.534 4.048 0.00 0.00 +0.013 C ATOM 40 C LIG 1 5.959 -1.475 3.612 0.00 0.00 +0.013 C ENDBRANCH 10 37 ENDBRANCH 7 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 -1.442 -1.383 -1.143 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 C LIG 1 -1.818 -0.006 -1.695 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 O LIG 1 -0.811 0.964 -1.391 0.00 0.00 -0.376 OA BRANCH 43 44 ATOM 44 C LIG 1 -1.177 2.288 -1.780 0.00 0.00 +0.178 C BRANCH 44 45 ATOM 45 C LIG 1 -1.750 3.106 -0.615 0.00 0.00 +0.132 C BRANCH 45 47 ATOM 46 C LIG 1 -3.551 2.034 0.709 0.00 0.00 +0.244 C ATOM 47 N LIG 1 -3.153 2.826 -0.347 0.00 0.00 -0.309 N ATOM 48 H LIG 1 -3.841 3.307 -0.906 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 -2.765 1.522 1.497 0.00 0.00 -0.270 OA BRANCH 46 53 ATOM 50 C LIG 1 -7.769 1.238 1.278 0.00 0.00 -0.018 A ATOM 51 C LIG 1 -7.291 1.675 0.030 0.00 0.00 +0.009 A ATOM 52 C LIG 1 -5.931 1.945 -0.178 0.00 0.00 +0.013 A ATOM 53 C LIG 1 -5.016 1.796 0.869 0.00 0.00 +0.037 A ATOM 54 C LIG 1 -5.478 1.357 2.114 0.00 0.00 +0.013 A ATOM 55 C LIG 1 -6.836 1.085 2.316 0.00 0.00 +0.009 A BRANCH 50 65 ATOM 56 C LIG 1 -14.004 2.239 3.187 0.00 0.00 +0.109 C ATOM 57 C LIG 1 -14.288 0.804 2.813 0.00 0.00 +0.217 C ATOM 58 N LIG 1 -13.404 0.121 1.965 0.00 0.00 -0.268 N ATOM 59 C LIG 1 -14.043 -0.900 1.111 0.00 0.00 +0.081 C ATOM 60 C LIG 1 -14.992 -0.254 0.087 0.00 0.00 +0.028 C ATOM 61 C LIG 1 -13.066 -1.871 0.453 0.00 0.00 +0.049 C ATOM 62 C LIG 1 -11.888 -1.175 -0.210 0.00 0.00 +0.104 C ATOM 63 C LIG 1 -11.268 -0.192 0.756 0.00 0.00 -0.005 A ATOM 64 C LIG 1 -9.900 0.122 0.576 0.00 0.00 +0.015 A ATOM 65 C LIG 1 -9.196 0.928 1.478 0.00 0.00 -0.017 A ATOM 66 C LIG 1 -9.899 1.390 2.592 0.00 0.00 +0.010 A ATOM 67 C LIG 1 -11.261 1.101 2.766 0.00 0.00 +0.024 A ATOM 68 C LIG 1 -11.993 0.366 1.824 0.00 0.00 +0.042 A ATOM 69 O LIG 1 -15.358 0.304 3.180 0.00 0.00 -0.276 OA BRANCH 62 70 ATOM 70 N LIG 1 -12.212 -0.484 -1.452 0.00 0.00 -0.337 N ATOM 71 H LIG 1 -12.594 0.444 -1.326 0.00 0.00 +0.147 HD BRANCH 70 72 ATOM 72 C LIG 1 -12.586 -1.120 -2.626 0.00 0.00 +0.028 A ATOM 73 C LIG 1 -12.382 -2.481 -2.876 0.00 0.00 +0.024 A ATOM 74 C LIG 1 -12.735 -3.055 -4.104 0.00 0.00 +0.022 A ATOM 75 C LIG 1 -13.281 -2.264 -5.108 0.00 0.00 +0.041 A ATOM 76 CL LIG 1 -13.715 -2.963 -6.618 0.00 0.00 -0.084 Cl ATOM 77 C LIG 1 -13.465 -0.903 -4.897 0.00 0.00 +0.022 A ATOM 78 C LIG 1 -13.108 -0.340 -3.668 0.00 0.00 +0.024 A ENDBRANCH 70 72 ENDBRANCH 62 70 ENDBRANCH 50 65 ENDBRANCH 46 53 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 23