REMARK Name = BDB062587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.146 1.441 2.020 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.548 2.050 2.157 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 3.996 2.921 0.972 0.00 0.00 +0.009 C BRANCH 3 4 ATOM 4 C LIG 1 4.068 2.209 -0.379 0.00 0.00 +0.096 C BRANCH 4 5 ATOM 5 C LIG 1 5.153 1.159 -0.396 0.00 0.00 +0.214 C ATOM 6 N LIG 1 4.700 -0.126 -0.220 0.00 0.00 -0.304 N ATOM 7 H LIG 1 3.735 -0.311 -0.475 0.00 0.00 +0.149 HD ATOM 8 O LIG 1 6.339 1.443 -0.533 0.00 0.00 -0.276 OA BRANCH 6 9 ATOM 9 C LIG 1 5.618 -1.260 -0.312 0.00 0.00 +0.164 C BRANCH 9 10 ATOM 10 C LIG 1 5.676 -1.658 -1.806 0.00 0.00 +0.237 C ATOM 11 N LIG 1 6.907 -1.395 -2.406 0.00 0.00 -0.286 N ATOM 12 C LIG 1 7.600 -2.563 -2.981 0.00 0.00 +0.164 C ATOM 13 C LIG 1 8.081 -2.135 -4.368 0.00 0.00 +0.065 C ATOM 14 C LIG 1 8.111 -0.616 -4.284 0.00 0.00 +0.134 C ATOM 15 C LIG 1 6.904 -0.333 -3.400 0.00 0.00 +0.140 C ATOM 16 O LIG 1 4.712 -2.081 -2.437 0.00 0.00 -0.274 OA BRANCH 12 17 ATOM 17 C LIG 1 8.787 -2.950 -2.075 0.00 0.00 +0.234 C ATOM 18 N LIG 1 9.382 -1.878 -1.447 0.00 0.00 -0.307 N ATOM 19 H LIG 1 8.814 -1.035 -1.383 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 9.227 -4.096 -2.030 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 10.489 -1.996 -0.512 0.00 0.00 +0.100 C ATOM 22 C LIG 1 11.748 -2.606 -1.140 0.00 0.00 +0.033 C BRANCH 21 23 ATOM 23 C LIG 1 10.799 -0.617 0.052 0.00 0.00 -0.027 A ATOM 24 C LIG 1 11.209 0.431 -0.789 0.00 0.00 +0.006 A ATOM 25 C LIG 1 11.472 1.702 -0.273 0.00 0.00 +0.009 A ATOM 26 C LIG 1 11.331 1.946 1.098 0.00 0.00 -0.010 A ATOM 27 C LIG 1 10.918 0.906 1.940 0.00 0.00 +0.009 A ATOM 28 C LIG 1 10.652 -0.365 1.423 0.00 0.00 +0.006 A BRANCH 26 29 ATOM 29 C LIG 1 11.601 3.269 1.650 0.00 0.00 +0.042 A ATOM 30 C LIG 1 12.633 3.713 2.467 0.00 0.00 +0.053 A ATOM 31 C LIG 1 13.786 2.923 2.974 0.00 0.00 +0.067 C ATOM 32 N LIG 1 12.575 5.057 2.808 0.00 0.00 -0.252 NA ATOM 33 C LIG 1 11.510 5.603 2.264 0.00 0.00 +0.156 A ATOM 34 S LIG 1 10.533 4.572 1.309 0.00 0.00 -0.075 S ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 12 17 BRANCH 14 35 ATOM 35 O LIG 1 7.992 -0.043 -5.575 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 7.954 0.923 -5.468 0.00 0.00 +0.210 HD ENDBRANCH 14 35 ENDBRANCH 9 10 BRANCH 9 37 ATOM 37 C LIG 1 5.223 -2.429 0.640 0.00 0.00 -0.011 C ATOM 38 C LIG 1 3.810 -2.990 0.372 0.00 0.00 +0.013 C ATOM 39 C LIG 1 6.252 -3.575 0.506 0.00 0.00 +0.013 C ATOM 40 C LIG 1 5.261 -1.930 2.106 0.00 0.00 +0.013 C ENDBRANCH 9 37 ENDBRANCH 6 9 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 1.030 2.475 2.204 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 C LIG 1 -0.304 2.051 1.584 0.00 0.00 +0.001 C BRANCH 42 43 ATOM 43 C LIG 1 -0.841 0.711 2.087 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 -2.280 0.378 1.645 0.00 0.00 +0.084 C BRANCH 44 48 ATOM 45 N LIG 1 -5.127 1.023 0.210 0.00 0.00 -0.326 N ATOM 46 C LIG 1 -4.296 1.672 -0.815 0.00 0.00 +0.120 C ATOM 47 C LIG 1 -2.789 1.454 -0.496 0.00 0.00 +0.103 C ATOM 48 N LIG 1 -2.413 0.187 0.187 0.00 0.00 -0.299 NA ATOM 49 C LIG 1 -3.463 -0.823 -0.105 0.00 0.00 +0.103 C ATOM 50 C LIG 1 -4.919 -0.438 0.283 0.00 0.00 +0.120 C BRANCH 45 54 ATOM 51 N LIG 1 -9.742 0.310 0.909 0.00 0.00 -0.307 N ATOM 52 C LIG 1 -8.838 1.355 0.858 0.00 0.00 +0.074 A ATOM 53 C LIG 1 -7.614 0.749 0.569 0.00 0.00 +0.112 A ATOM 54 C LIG 1 -6.420 1.525 0.445 0.00 0.00 +0.059 A ATOM 55 C LIG 1 -6.591 2.915 0.661 0.00 0.00 +0.045 A ATOM 56 C LIG 1 -7.831 3.497 0.937 0.00 0.00 +0.045 A ATOM 57 CL LIG 1 -7.936 5.200 1.169 0.00 0.00 -0.083 Cl ATOM 58 N LIG 1 -7.795 -0.614 0.435 0.00 0.00 -0.212 NA ATOM 59 C LIG 1 -8.988 2.731 1.044 0.00 0.00 +0.048 A ATOM 60 C LIG 1 -9.076 -0.849 0.594 0.00 0.00 +0.200 A BRANCH 60 61 ATOM 61 N LIG 1 -9.710 -2.047 0.512 0.00 0.00 -0.300 N ATOM 62 C LIG 1 -8.968 -3.267 0.222 0.00 0.00 +0.119 C ATOM 63 C LIG 1 -10.201 -3.749 -0.459 0.00 0.00 +0.027 C ATOM 64 C LIG 1 -10.127 -4.569 -1.703 0.00 0.00 +0.092 C ATOM 65 N LIG 1 -11.242 -5.398 -1.172 0.00 0.00 -0.315 NA ATOM 66 H LIG 1 -12.151 -5.179 -1.586 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -11.049 -4.806 0.179 0.00 0.00 +0.092 C ATOM 68 C LIG 1 -10.696 -2.338 -0.519 0.00 0.00 +0.119 C ENDBRANCH 60 61 BRANCH 51 69 ATOM 69 C LIG 1 -11.115 0.411 1.383 0.00 0.00 +0.160 C BRANCH 69 77 ATOM 70 C LIG 1 -12.510 2.201 -3.190 0.00 0.00 +0.047 C ATOM 71 C LIG 1 -12.845 1.583 -1.864 0.00 0.00 -0.015 A ATOM 72 C LIG 1 -14.174 1.368 -1.502 0.00 0.00 +0.129 A ATOM 73 F LIG 1 -15.151 1.689 -2.365 0.00 0.00 -0.205 F ATOM 74 C LIG 1 -14.519 0.833 -0.259 0.00 0.00 -0.015 A ATOM 75 C LIG 1 -15.962 0.653 0.113 0.00 0.00 +0.047 C ATOM 76 C LIG 1 -13.498 0.531 0.650 0.00 0.00 +0.011 A ATOM 77 C LIG 1 -12.144 0.734 0.320 0.00 0.00 -0.027 A ATOM 78 C LIG 1 -11.835 1.270 -0.941 0.00 0.00 +0.011 A ENDBRANCH 69 77 ENDBRANCH 51 69 ENDBRANCH 45 54 ENDBRANCH 44 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 21