REMARK Name = BDB058398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.170 0.302 0.713 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.273 0.123 1.610 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.529 0.484 0.617 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.078 0.727 -0.455 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.297 0.331 1.947 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.659 0.826 1.774 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -4.194 0.351 1.058 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.960 2.155 1.953 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -3.173 2.953 2.452 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.277 2.546 1.501 0.00 0.00 +0.103 A ATOM 11 N LIG 1 -5.686 3.862 1.529 0.00 0.00 -0.351 N ATOM 12 H LIG 1 -5.101 4.621 1.852 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 -6.973 3.992 1.063 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -7.409 2.714 0.716 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -8.709 2.554 0.199 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -9.519 3.684 0.051 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -9.064 4.951 0.415 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 -11.119 3.501 -0.562 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -7.775 5.130 0.927 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -6.341 1.817 0.997 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -2.270 -1.124 2.452 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -3.136 -2.079 1.660 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -4.440 -2.370 2.093 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -5.284 -3.213 1.350 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -4.810 -3.780 0.147 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -5.658 -4.616 -0.598 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -6.955 -4.889 -0.161 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -7.421 -4.333 1.026 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.504 -3.492 -0.277 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -6.591 -3.499 1.777 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -2.675 -2.653 0.470 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 0.717 0.386 -0.450 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 2.739 -0.843 -1.154 0.00 0.00 -0.302 N ATOM 34 H LIG 1 2.623 -0.287 -2.004 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 1.958 -0.453 -0.086 0.00 0.00 +0.234 C ATOM 36 O LIG 1 2.236 -0.734 1.080 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 4.071 -1.385 -0.917 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 5.068 -0.219 -0.700 0.00 0.00 +0.238 C ATOM 39 N LIG 1 6.238 -0.627 -0.080 0.00 0.00 -0.284 N ATOM 40 H LIG 1 6.286 -1.594 0.216 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 4.819 0.910 -1.119 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 7.372 0.157 0.223 0.00 0.00 +0.037 A ATOM 43 C LIG 1 8.452 -0.502 0.832 0.00 0.00 +0.072 A ATOM 44 C LIG 1 9.582 0.229 1.134 0.00 0.00 +0.168 A ATOM 45 O LIG 1 10.711 -0.258 1.715 0.00 0.00 -0.453 OA ATOM 46 C LIG 1 11.521 0.935 1.775 0.00 0.00 +0.466 C ATOM 47 O LIG 1 10.859 2.104 1.246 0.00 0.00 -0.453 OA ATOM 48 C LIG 1 9.667 1.573 0.867 0.00 0.00 +0.166 A ATOM 49 C LIG 1 8.626 2.257 0.280 0.00 0.00 +0.051 A ATOM 50 C LIG 1 7.468 1.536 -0.045 0.00 0.00 +0.027 A ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 51 ATOM 51 C LIG 1 4.525 -2.293 -2.066 0.00 0.00 +0.043 C BRANCH 51 52 ATOM 52 C LIG 1 4.743 -1.563 -3.398 0.00 0.00 +0.123 C BRANCH 52 54 ATOM 53 O LIG 1 5.407 -3.705 -4.320 0.00 0.00 -0.251 OA ATOM 54 C LIG 1 5.177 -2.517 -4.482 0.00 0.00 +0.305 C BRANCH 54 55 ATOM 55 O LIG 1 5.309 -1.908 -5.681 0.00 0.00 -0.481 OA ATOM 56 H LIG 1 5.100 -0.956 -5.669 0.00 0.00 +0.295 HD ENDBRANCH 54 55 ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 37 51 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 57 ATOM 57 C LIG 1 1.105 1.838 -0.732 0.00 0.00 +0.152 C BRANCH 57 58 ATOM 58 C LIG 1 1.607 2.005 -2.136 0.00 0.00 +0.307 C ATOM 59 O LIG 1 1.946 1.114 -2.901 0.00 0.00 -0.251 OA BRANCH 58 60 ATOM 60 O LIG 1 1.697 3.300 -2.494 0.00 0.00 -0.481 OA ATOM 61 H LIG 1 2.053 3.298 -3.406 0.00 0.00 +0.295 HD ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 32 57 ENDBRANCH 1 32 TORSDOF 17