REMARK Name = BDB053177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.989 -0.382 -0.179 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.416 -1.579 -0.621 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -0.236 -1.811 -1.820 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -0.112 -2.652 0.429 0.00 0.00 +0.096 C ATOM 5 C LIG 1 1.128 -3.489 0.035 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.095 -4.903 0.657 0.00 0.00 +0.024 C ATOM 7 C LIG 1 0.159 -4.993 1.859 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -1.218 -4.634 1.527 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.726 -4.398 2.379 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.345 -3.557 0.539 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 2.416 -2.739 0.363 0.00 0.00 -0.043 A ATOM 12 C LIG 1 3.226 -2.264 -0.680 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.412 -1.570 -0.416 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.805 -1.332 0.898 0.00 0.00 +0.121 A ATOM 15 C LIG 1 3.998 -1.786 1.941 0.00 0.00 +0.046 A ATOM 16 C LIG 1 2.817 -2.486 1.680 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 5.929 -0.664 1.297 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 6.873 -0.322 0.283 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 8.059 0.372 0.949 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 9.050 0.684 -0.040 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 9.390 2.014 -0.024 0.00 0.00 +0.157 A ATOM 22 C LIG 1 10.209 2.557 0.975 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 10.844 1.595 2.263 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 10.553 3.913 0.945 0.00 0.00 +0.027 A ATOM 25 C LIG 1 10.115 4.738 -0.100 0.00 0.00 -0.047 A ATOM 26 C LIG 1 10.467 6.197 -0.115 0.00 0.00 +0.044 C ATOM 27 C LIG 1 9.309 4.189 -1.105 0.00 0.00 +0.027 A ATOM 28 C LIG 1 8.960 2.836 -1.073 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 7.986 2.215 -2.360 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 -1.255 -0.076 1.209 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -0.127 0.252 2.159 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -1.109 1.315 1.782 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -1.550 0.521 -1.189 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -5.054 -0.867 -1.812 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -5.844 0.201 -1.367 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -5.262 1.373 -0.873 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -3.871 1.478 -0.822 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -3.058 0.419 -1.263 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -3.661 -0.746 -1.759 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -6.158 2.328 -0.478 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 -5.630 3.520 0.099 0.00 0.00 +0.233 C BRANCH 41 42 ATOM 42 C LIG 1 -6.784 4.388 0.492 0.00 0.00 +0.041 C ATOM 43 C LIG 1 -6.660 5.350 1.657 0.00 0.00 +0.104 C ATOM 44 C LIG 1 -7.542 4.126 1.768 0.00 0.00 +0.022 C BRANCH 43 45 ATOM 45 C LIG 1 -7.213 6.716 1.549 0.00 0.00 +0.308 C ATOM 46 O LIG 1 -6.553 7.723 1.747 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -8.515 6.775 1.207 0.00 0.00 -0.480 OA ATOM 48 H LIG 1 -8.713 7.734 1.185 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 43 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 49 ATOM 49 C LIG 1 -5.691 -2.140 -2.310 0.00 0.00 +0.037 C BRANCH 49 50 ATOM 50 C LIG 1 -6.113 -3.050 -1.152 0.00 0.00 +0.033 C BRANCH 50 51 ATOM 51 C LIG 1 -6.625 -4.403 -1.647 0.00 0.00 +0.160 C BRANCH 51 53 ATOM 52 C LIG 1 -4.555 -5.412 -2.280 0.00 0.00 +0.193 C ATOM 53 O LIG 1 -5.689 -5.459 -1.427 0.00 0.00 -0.383 OA ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 34 49 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 19