REMARK Name = BDB004191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.923 0.999 1.729 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.071 -0.066 0.638 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.746 -0.450 -0.032 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -0.043 -1.668 0.572 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 0.550 -1.495 1.971 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 1.542 -0.338 2.148 0.00 0.00 +0.009 C BRANCH 6 7 ATOM 7 C LIG 1 2.739 -0.334 1.194 0.00 0.00 +0.096 C BRANCH 7 8 ATOM 8 C LIG 1 3.759 -1.432 1.467 0.00 0.00 +0.216 C ATOM 9 N LIG 1 4.908 -1.433 0.671 0.00 0.00 -0.301 N ATOM 10 C LIG 1 5.036 -0.669 -0.572 0.00 0.00 +0.108 C ATOM 11 C LIG 1 6.479 -0.256 -0.850 0.00 0.00 +0.027 C ATOM 12 C LIG 1 7.423 -1.465 -0.785 0.00 0.00 +0.022 C ATOM 13 C LIG 1 7.273 -2.172 0.568 0.00 0.00 +0.027 C ATOM 14 C LIG 1 5.822 -2.566 0.818 0.00 0.00 +0.108 C ATOM 15 O LIG 1 3.584 -2.261 2.361 0.00 0.00 -0.276 OA BRANCH 12 16 ATOM 16 C LIG 1 8.865 -1.077 -1.065 0.00 0.00 -0.044 A ATOM 17 C LIG 1 9.563 -0.179 -0.241 0.00 0.00 +0.007 A ATOM 18 C LIG 1 10.892 0.163 -0.513 0.00 0.00 +0.046 A ATOM 19 C LIG 1 11.546 -0.399 -1.607 0.00 0.00 +0.122 A ATOM 20 C LIG 1 10.857 -1.275 -2.444 0.00 0.00 +0.046 A ATOM 21 C LIG 1 9.530 -1.619 -2.172 0.00 0.00 +0.007 A BRANCH 19 22 ATOM 22 O LIG 1 12.829 -0.117 -1.981 0.00 0.00 -0.480 OA BRANCH 22 23 ATOM 23 C LIG 1 13.781 0.094 -0.933 0.00 0.00 +0.259 C ATOM 24 C LIG 1 15.000 -0.803 -1.208 0.00 0.00 +0.260 C ATOM 25 O LIG 1 15.130 -1.519 -2.198 0.00 0.00 -0.271 OA ATOM 26 N LIG 1 15.920 -0.868 -0.187 0.00 0.00 -0.253 N ATOM 27 H LIG 1 16.441 -1.736 -0.278 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 16.895 0.081 -0.056 0.00 0.00 +0.219 C ATOM 29 O LIG 1 18.060 -0.283 0.120 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 16.559 1.543 -0.227 0.00 0.00 +0.096 C ATOM 31 C LIG 1 15.148 1.946 0.167 0.00 0.00 +0.013 C ATOM 32 C LIG 1 14.136 1.577 -0.910 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 16 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -3.271 1.486 2.281 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 -3.747 2.830 1.711 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 -4.053 2.841 0.216 0.00 0.00 +0.104 C BRANCH 35 37 ATOM 36 C LIG 1 -6.364 2.350 -0.536 0.00 0.00 +0.215 C ATOM 37 N LIG 1 -5.126 1.926 -0.117 0.00 0.00 -0.315 N ATOM 38 H LIG 1 -4.933 0.933 -0.074 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -6.664 3.523 -0.728 0.00 0.00 -0.276 OA BRANCH 36 40 ATOM 40 C LIG 1 -7.351 1.230 -0.774 0.00 0.00 +0.130 C BRANCH 40 48 ATOM 41 C LIG 1 -13.013 1.944 -3.035 0.00 0.00 +0.052 C ATOM 42 C LIG 1 -12.053 1.536 -1.964 0.00 0.00 -0.008 A ATOM 43 C LIG 1 -11.256 0.403 -1.907 0.00 0.00 -0.029 A ATOM 44 C LIG 1 -11.205 -0.624 -3.001 0.00 0.00 +0.045 C ATOM 45 C LIG 1 -10.491 0.347 -0.664 0.00 0.00 +0.035 A ATOM 46 C LIG 1 -9.678 -0.788 -0.202 0.00 0.00 +0.076 C ATOM 47 N LIG 1 -8.502 -0.674 0.304 0.00 0.00 -0.271 NA ATOM 48 C LIG 1 -7.823 0.603 0.537 0.00 0.00 +0.183 C ATOM 49 C LIG 1 -8.612 1.507 1.425 0.00 0.00 +0.163 A ATOM 50 N LIG 1 -9.898 1.944 1.146 0.00 0.00 -0.275 N ATOM 51 C LIG 1 -10.169 2.846 2.172 0.00 0.00 +0.135 A ATOM 52 C LIG 1 -11.434 3.584 2.393 0.00 0.00 +0.088 C ATOM 53 N LIG 1 -9.148 2.888 3.007 0.00 0.00 -0.134 NA ATOM 54 N LIG 1 -8.178 2.053 2.541 0.00 0.00 -0.132 NA ATOM 55 C LIG 1 -10.645 1.531 0.037 0.00 0.00 +0.097 A ATOM 56 S LIG 1 -11.819 2.551 -0.617 0.00 0.00 -0.075 S BRANCH 46 57 ATOM 57 C LIG 1 -10.259 -2.165 -0.294 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -11.630 -2.393 -0.107 0.00 0.00 +0.011 A ATOM 59 C LIG 1 -12.140 -3.692 -0.181 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -11.282 -4.763 -0.424 0.00 0.00 +0.041 A ATOM 61 CL LIG 1 -11.913 -6.360 -0.515 0.00 0.00 -0.084 Cl ATOM 62 C LIG 1 -9.915 -4.550 -0.590 0.00 0.00 +0.020 A ATOM 63 C LIG 1 -9.402 -3.252 -0.519 0.00 0.00 +0.011 A ENDBRANCH 46 57 ENDBRANCH 40 48 ENDBRANCH 36 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 17