REMARK Name = BDB061760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.605 0.847 2.228 0.00 0.00 +0.255 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.770 -0.114 1.976 0.00 0.00 +0.239 C ATOM 3 N LIG 1 3.338 0.001 0.722 0.00 0.00 -0.302 N ATOM 4 H LIG 1 3.094 0.851 0.224 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.189 -0.877 2.842 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 4.652 -0.590 0.460 0.00 0.00 +0.164 C BRANCH 6 7 ATOM 7 C LIG 1 5.673 0.447 1.004 0.00 0.00 +0.237 C ATOM 8 N LIG 1 6.685 0.019 1.831 0.00 0.00 -0.286 N ATOM 9 C LIG 1 7.529 0.982 2.559 0.00 0.00 +0.164 C ATOM 10 C LIG 1 7.981 0.217 3.802 0.00 0.00 +0.065 C ATOM 11 C LIG 1 8.068 -1.221 3.301 0.00 0.00 +0.134 C ATOM 12 C LIG 1 6.839 -1.315 2.396 0.00 0.00 +0.140 C ATOM 13 O LIG 1 5.589 1.644 0.695 0.00 0.00 -0.274 OA BRANCH 9 14 ATOM 14 C LIG 1 8.723 1.489 1.716 0.00 0.00 +0.234 C ATOM 15 N LIG 1 8.381 1.900 0.446 0.00 0.00 -0.307 N ATOM 16 H LIG 1 7.384 2.026 0.271 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 9.853 1.611 2.182 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 9.302 2.535 -0.487 0.00 0.00 +0.100 C ATOM 19 C LIG 1 9.721 3.923 0.006 0.00 0.00 +0.033 C BRANCH 18 20 ATOM 20 C LIG 1 10.422 1.593 -0.896 0.00 0.00 -0.027 A ATOM 21 C LIG 1 11.767 1.824 -0.577 0.00 0.00 +0.006 A ATOM 22 C LIG 1 12.763 0.921 -0.962 0.00 0.00 +0.009 A ATOM 23 C LIG 1 12.441 -0.244 -1.670 0.00 0.00 -0.010 A ATOM 24 C LIG 1 11.099 -0.485 -1.988 0.00 0.00 +0.009 A ATOM 25 C LIG 1 10.105 0.423 -1.608 0.00 0.00 +0.006 A BRANCH 23 26 ATOM 26 C LIG 1 13.492 -1.185 -2.053 0.00 0.00 +0.042 A ATOM 27 C LIG 1 14.436 -1.846 -1.276 0.00 0.00 +0.053 A ATOM 28 C LIG 1 14.577 -1.791 0.205 0.00 0.00 +0.067 C ATOM 29 N LIG 1 15.323 -2.648 -1.982 0.00 0.00 -0.252 NA ATOM 30 C LIG 1 15.056 -2.572 -3.267 0.00 0.00 +0.156 A ATOM 31 S LIG 1 13.723 -1.597 -3.710 0.00 0.00 -0.075 S ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 9 14 BRANCH 11 32 ATOM 32 O LIG 1 8.009 -2.133 4.385 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 8.520 -2.923 4.136 0.00 0.00 +0.210 HD ENDBRANCH 11 32 ENDBRANCH 6 7 BRANCH 6 34 ATOM 34 C LIG 1 4.863 -0.938 -1.048 0.00 0.00 -0.011 C ATOM 35 C LIG 1 6.197 -1.684 -1.234 0.00 0.00 +0.013 C ATOM 36 C LIG 1 4.875 0.303 -1.963 0.00 0.00 +0.013 C ATOM 37 C LIG 1 3.727 -1.871 -1.520 0.00 0.00 +0.013 C ENDBRANCH 6 34 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 O LIG 1 0.896 1.235 1.054 0.00 0.00 -0.371 OA BRANCH 38 39 ATOM 39 C LIG 1 -0.133 0.303 0.693 0.00 0.00 +0.162 C BRANCH 39 40 ATOM 40 C LIG 1 -1.414 0.594 1.474 0.00 0.00 +0.056 C BRANCH 40 41 ATOM 41 C LIG 1 -2.467 -0.487 1.268 0.00 0.00 +0.162 C BRANCH 41 42 ATOM 42 O LIG 1 -2.920 -0.470 -0.083 0.00 0.00 -0.376 OA BRANCH 42 43 ATOM 43 C LIG 1 -3.862 -1.519 -0.343 0.00 0.00 +0.201 C BRANCH 43 44 ATOM 44 C LIG 1 -4.713 -1.145 -1.561 0.00 0.00 +0.260 C BRANCH 44 45 ATOM 45 O LIG 1 -5.542 0.002 -1.282 0.00 0.00 -0.462 OA BRANCH 45 46 ATOM 46 C LIG 1 -6.612 -0.222 -0.465 0.00 0.00 +0.313 C ATOM 47 O LIG 1 -6.935 -1.322 -0.031 0.00 0.00 -0.250 OA BRANCH 46 48 ATOM 48 C LIG 1 -7.254 1.098 -0.066 0.00 0.00 +0.129 C BRANCH 48 49 ATOM 49 C LIG 1 -8.781 0.903 0.059 0.00 0.00 +0.187 C ATOM 50 C LIG 1 -9.546 2.192 0.125 0.00 0.00 +0.164 A ATOM 51 N LIG 1 -10.886 2.207 0.479 0.00 0.00 -0.275 N ATOM 52 C LIG 1 -11.181 3.554 0.620 0.00 0.00 +0.135 A ATOM 53 N LIG 1 -10.133 4.271 0.262 0.00 0.00 -0.134 NA ATOM 54 C LIG 1 -12.488 4.137 1.002 0.00 0.00 +0.088 C ATOM 55 C LIG 1 -11.649 1.047 0.647 0.00 0.00 +0.097 A ATOM 56 S LIG 1 -12.933 1.019 1.737 0.00 0.00 -0.075 S ATOM 57 C LIG 1 -13.163 -0.658 1.522 0.00 0.00 -0.008 A ATOM 58 C LIG 1 -12.274 -1.195 0.599 0.00 0.00 -0.029 A ATOM 59 C LIG 1 -12.216 -2.653 0.258 0.00 0.00 +0.045 C ATOM 60 C LIG 1 -14.220 -1.360 2.315 0.00 0.00 +0.052 C ATOM 61 C LIG 1 -11.423 -0.167 0.018 0.00 0.00 +0.035 A ATOM 62 C LIG 1 -10.472 -0.339 -1.097 0.00 0.00 +0.076 C ATOM 63 N LIG 1 -9.122 3.418 -0.077 0.00 0.00 -0.132 NA ATOM 64 N LIG 1 -9.282 0.161 -1.106 0.00 0.00 -0.271 NA BRANCH 62 65 ATOM 65 C LIG 1 -10.923 -1.085 -2.307 0.00 0.00 +0.001 A ATOM 66 C LIG 1 -9.989 -1.855 -3.015 0.00 0.00 +0.011 A ATOM 67 C LIG 1 -10.380 -2.546 -4.165 0.00 0.00 +0.020 A ATOM 68 C LIG 1 -11.699 -2.462 -4.609 0.00 0.00 +0.041 A ATOM 69 CL LIG 1 -12.179 -3.319 -6.023 0.00 0.00 -0.084 Cl ATOM 70 C LIG 1 -12.631 -1.686 -3.920 0.00 0.00 +0.020 A ATOM 71 C LIG 1 -12.243 -0.989 -2.772 0.00 0.00 +0.011 A ENDBRANCH 62 65 ENDBRANCH 48 49 BRANCH 48 73 ATOM 72 C LIG 1 -6.802 2.891 1.770 0.00 0.00 +0.005 C ATOM 73 C LIG 1 -6.541 1.488 1.252 0.00 0.00 +0.014 C ENDBRANCH 48 73 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 22