REMARK Name = BDB053170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.213 0.999 1.306 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.559 2.357 1.244 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -0.716 3.054 2.251 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -0.651 3.040 -0.128 0.00 0.00 +0.096 C ATOM 5 C LIG 1 0.660 3.817 -0.402 0.00 0.00 +0.033 C ATOM 6 C LIG 1 0.444 4.999 -1.373 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -0.816 4.833 -2.216 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -2.021 4.736 -1.396 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -2.786 4.351 -1.956 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.844 4.007 -0.136 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 1.776 2.882 -0.856 0.00 0.00 -0.043 A ATOM 12 C LIG 1 2.832 2.590 0.024 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.850 1.703 -0.342 0.00 0.00 +0.046 A ATOM 14 C LIG 1 3.829 1.091 -1.593 0.00 0.00 +0.121 A ATOM 15 C LIG 1 2.784 1.373 -2.471 0.00 0.00 +0.046 A ATOM 16 C LIG 1 1.772 2.268 -2.115 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 4.741 0.181 -2.052 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 6.028 0.216 -1.431 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 6.938 -0.781 -2.144 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 8.281 -0.647 -1.661 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 8.703 -1.754 -0.965 0.00 0.00 +0.157 A ATOM 22 C LIG 1 9.077 -2.935 -1.618 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 9.009 -3.090 -3.339 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 9.541 -4.032 -0.881 0.00 0.00 +0.027 A ATOM 25 C LIG 1 9.666 -3.958 0.512 0.00 0.00 -0.047 A ATOM 26 C LIG 1 10.129 -5.143 1.309 0.00 0.00 +0.044 C ATOM 27 C LIG 1 9.315 -2.767 1.159 0.00 0.00 +0.027 A ATOM 28 C LIG 1 8.850 -1.669 0.425 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 8.466 -0.225 1.291 0.00 0.00 -0.080 Cl ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 30 ATOM 30 C LIG 1 0.168 0.346 2.558 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -0.548 0.562 3.863 0.00 0.00 +0.024 C ATOM 32 C LIG 1 0.869 1.043 3.692 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -0.387 0.076 0.166 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -3.824 -1.518 0.734 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -4.545 -1.011 -0.359 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -3.924 -0.174 -1.280 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -2.570 0.140 -1.121 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -1.833 -0.331 -0.028 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -2.474 -1.170 0.893 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -4.503 0.431 -2.357 0.00 0.00 -0.491 OA BRANCH 40 41 ATOM 41 C LIG 1 -5.921 0.385 -2.521 0.00 0.00 +0.237 C BRANCH 41 42 ATOM 42 C LIG 1 -6.658 1.382 -1.631 0.00 0.00 +0.018 C ATOM 43 C LIG 1 -7.731 0.825 -0.707 0.00 0.00 +0.012 C ATOM 44 C LIG 1 -8.136 1.593 -1.926 0.00 0.00 +0.012 C BRANCH 42 45 ATOM 45 C LIG 1 -5.871 2.582 -1.119 0.00 0.00 +0.128 C BRANCH 45 46 ATOM 46 C LIG 1 -5.362 3.296 -2.296 0.00 0.00 +0.063 C ATOM 47 N LIG 1 -4.931 3.865 -3.213 0.00 0.00 -0.197 NA ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 48 ATOM 48 C LIG 1 -4.481 -2.455 1.719 0.00 0.00 +0.037 C BRANCH 48 49 ATOM 49 C LIG 1 -4.368 -3.911 1.260 0.00 0.00 +0.033 C BRANCH 49 50 ATOM 50 C LIG 1 -5.003 -4.873 2.257 0.00 0.00 +0.160 C BRANCH 50 52 ATOM 51 C LIG 1 -4.811 -5.723 4.447 0.00 0.00 +0.193 C ATOM 52 O LIG 1 -4.277 -4.822 3.485 0.00 0.00 -0.383 OA ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 34 48 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 19