REMARK Name = BDB014686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.431 -0.125 -0.875 0.00 0.00 -0.284 N ATOM 2 C LIG 1 0.607 -1.599 -0.669 0.00 0.00 +0.140 C ATOM 3 C LIG 1 1.933 -1.978 0.077 0.00 0.00 +0.174 C ATOM 4 O LIG 1 3.050 -1.259 -0.454 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 2.884 0.168 -0.446 0.00 0.00 +0.148 C ATOM 6 C LIG 1 4.125 0.697 -1.179 0.00 0.00 +0.052 C ATOM 7 C LIG 1 1.604 0.592 -1.207 0.00 0.00 +0.249 C ATOM 8 O LIG 1 1.594 1.565 -1.959 0.00 0.00 -0.272 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.589 -2.274 -0.001 0.00 0.00 -0.021 A ATOM 10 C LIG 1 -1.407 -3.139 -0.747 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -2.498 -3.769 -0.151 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -3.261 -4.575 -0.902 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -2.792 -3.559 1.193 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 -4.148 -4.319 1.928 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -1.985 -2.714 1.952 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -0.889 -2.076 1.361 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 17 ATOM 17 C LIG 1 2.260 -3.460 -0.054 0.00 0.00 -0.015 A ATOM 18 C LIG 1 2.019 -4.335 1.017 0.00 0.00 +0.026 A ATOM 19 C LIG 1 2.280 -5.700 0.886 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 1.964 -6.756 2.207 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 2.788 -6.212 -0.305 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.040 -5.354 -1.373 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.777 -3.987 -1.250 0.00 0.00 +0.006 A ENDBRANCH 3 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.838 0.432 -1.466 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 -1.129 -0.253 -2.795 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -2.500 -0.704 -3.255 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -1.862 0.498 -3.885 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -1.968 0.434 -0.429 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 -2.903 1.957 -0.420 0.00 0.00 -0.024 S ATOM 30 O LIG 1 -3.651 2.038 -1.659 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 -1.980 3.015 -0.048 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 -3.402 1.607 2.287 0.00 0.00 +0.035 C ATOM 33 C LIG 1 -4.119 1.782 0.942 0.00 0.00 +0.080 C ATOM 34 C LIG 1 -5.043 0.583 0.684 0.00 0.00 +0.035 C ATOM 35 C LIG 1 -4.963 3.068 0.987 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 2.808 0.706 1.007 0.00 0.00 +0.099 C BRANCH 36 37 ATOM 37 C LIG 1 2.979 2.196 1.175 0.00 0.00 +0.045 A ATOM 38 N LIG 1 4.207 2.619 1.563 0.00 0.00 -0.259 NA ATOM 39 C LIG 1 4.390 3.956 1.721 0.00 0.00 +0.126 A ATOM 40 C LIG 1 3.397 4.901 1.515 0.00 0.00 +0.077 A ATOM 41 C LIG 1 2.139 4.447 1.121 0.00 0.00 +0.018 A ATOM 42 C LIG 1 1.924 3.079 0.952 0.00 0.00 +0.024 A BRANCH 40 43 ATOM 43 C LIG 1 3.630 6.345 1.699 0.00 0.00 +0.338 C ATOM 44 O LIG 1 2.810 7.228 1.528 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 4.884 6.624 2.098 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 4.896 7.603 2.175 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11