REMARK Name = BDB056979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.895 2.100 -0.195 0.00 0.00 -0.302 N ATOM 2 H LIG 1 3.032 1.553 -1.044 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 2.261 1.408 0.807 0.00 0.00 +0.239 C ATOM 4 O LIG 1 2.047 1.826 1.937 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.854 -0.005 0.373 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 O LIG 1 1.402 -0.063 -0.981 0.00 0.00 -0.368 OA BRANCH 6 7 ATOM 7 C LIG 1 0.034 0.325 -1.126 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 C LIG 1 -0.894 -0.875 -0.954 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 O LIG 1 -2.251 -0.449 -1.065 0.00 0.00 -0.376 OA BRANCH 9 10 ATOM 10 C LIG 1 -3.160 -1.533 -0.835 0.00 0.00 +0.178 C BRANCH 10 11 ATOM 11 C LIG 1 -4.590 -1.020 -1.012 0.00 0.00 +0.132 C BRANCH 11 12 ATOM 12 N LIG 1 -4.864 -0.658 -2.396 0.00 0.00 -0.313 N ATOM 13 H LIG 1 -4.069 -0.465 -2.996 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -6.034 -0.156 -2.901 0.00 0.00 +0.216 C ATOM 15 O LIG 1 -6.028 0.311 -4.036 0.00 0.00 -0.276 OA BRANCH 14 16 ATOM 16 C LIG 1 -7.242 -0.130 -1.987 0.00 0.00 +0.130 C BRANCH 16 17 ATOM 17 C LIG 1 -8.575 -0.083 -2.748 0.00 0.00 +0.183 C ATOM 18 C LIG 1 -9.135 -1.439 -3.054 0.00 0.00 +0.163 A ATOM 19 N LIG 1 -9.639 -2.305 -2.094 0.00 0.00 -0.275 N ATOM 20 C LIG 1 -9.919 -3.467 -2.807 0.00 0.00 +0.135 A ATOM 21 N LIG 1 -9.632 -3.283 -4.079 0.00 0.00 -0.134 NA ATOM 22 C LIG 1 -10.528 -4.711 -2.278 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -9.736 -2.000 -0.729 0.00 0.00 +0.097 A ATOM 24 S LIG 1 -9.641 -3.234 0.420 0.00 0.00 -0.075 S ATOM 25 C LIG 1 -9.549 -2.126 1.710 0.00 0.00 -0.008 A ATOM 26 C LIG 1 -9.624 -0.810 1.274 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -9.507 0.373 2.191 0.00 0.00 +0.045 C ATOM 28 C LIG 1 -9.381 -2.639 3.104 0.00 0.00 +0.052 C ATOM 29 C LIG 1 -9.833 -0.738 -0.168 0.00 0.00 +0.035 A ATOM 30 C LIG 1 -10.117 0.480 -0.941 0.00 0.00 +0.076 C ATOM 31 N LIG 1 -9.140 -2.022 -4.232 0.00 0.00 -0.132 NA ATOM 32 N LIG 1 -9.557 0.764 -2.060 0.00 0.00 -0.271 NA BRANCH 30 33 ATOM 33 C LIG 1 -11.134 1.441 -0.414 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -12.276 1.000 0.271 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -13.211 1.926 0.744 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -13.014 3.289 0.521 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -14.163 4.427 1.110 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -11.895 3.734 -0.178 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -10.959 2.811 -0.652 0.00 0.00 +0.011 A ENDBRANCH 30 33 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 40 ATOM 40 C LIG 1 3.620 3.374 -0.164 0.00 0.00 +0.164 C BRANCH 40 43 ATOM 41 C LIG 1 7.091 1.880 0.713 0.00 0.00 +0.164 C ATOM 42 N LIG 1 5.780 2.489 0.938 0.00 0.00 -0.286 N ATOM 43 C LIG 1 5.156 3.119 -0.112 0.00 0.00 +0.237 C ATOM 44 O LIG 1 5.835 3.436 -1.101 0.00 0.00 -0.274 OA ATOM 45 C LIG 1 5.306 2.169 2.277 0.00 0.00 +0.140 C ATOM 46 C LIG 1 6.386 1.270 2.897 0.00 0.00 +0.134 C ATOM 47 C LIG 1 7.639 1.647 2.115 0.00 0.00 +0.065 C BRANCH 41 50 ATOM 48 N LIG 1 8.108 -0.053 -0.423 0.00 0.00 -0.310 N ATOM 49 H LIG 1 8.897 0.559 -0.588 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 6.921 0.522 -0.020 0.00 0.00 +0.234 C ATOM 51 O LIG 1 5.830 -0.028 -0.163 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 8.123 -1.334 -1.096 0.00 0.00 +0.139 C BRANCH 52 56 ATOM 53 C LIG 1 11.557 -3.733 0.035 0.00 0.00 -0.010 A ATOM 54 C LIG 1 10.777 -3.103 1.009 0.00 0.00 +0.009 A ATOM 55 C LIG 1 9.678 -2.317 0.642 0.00 0.00 +0.006 A ATOM 56 C LIG 1 9.339 -2.141 -0.705 0.00 0.00 -0.030 A ATOM 57 C LIG 1 10.111 -2.789 -1.679 0.00 0.00 +0.006 A ATOM 58 C LIG 1 11.212 -3.571 -1.313 0.00 0.00 +0.009 A BRANCH 53 61 ATOM 59 C LIG 1 14.673 -3.256 -0.659 0.00 0.00 +0.067 C ATOM 60 C LIG 1 14.062 -4.375 0.106 0.00 0.00 +0.053 A ATOM 61 C LIG 1 12.716 -4.544 0.406 0.00 0.00 +0.042 A ATOM 62 S LIG 1 12.517 -5.954 1.371 0.00 0.00 -0.075 S ATOM 63 C LIG 1 14.206 -6.226 1.302 0.00 0.00 +0.156 A ATOM 64 N LIG 1 14.903 -5.358 0.608 0.00 0.00 -0.252 NA ENDBRANCH 53 61 ENDBRANCH 52 56 ENDBRANCH 48 52 ENDBRANCH 41 50 BRANCH 46 65 ATOM 65 O LIG 1 6.590 1.475 4.286 0.00 0.00 -0.390 OA ATOM 66 H LIG 1 6.494 2.421 4.486 0.00 0.00 +0.210 HD ENDBRANCH 46 65 ENDBRANCH 40 43 BRANCH 40 67 ATOM 67 C LIG 1 3.012 4.623 0.556 0.00 0.00 -0.011 C ATOM 68 C LIG 1 3.614 5.902 -0.098 0.00 0.00 +0.013 C ATOM 69 C LIG 1 1.486 4.687 0.332 0.00 0.00 +0.013 C ATOM 70 C LIG 1 3.305 4.736 2.056 0.00 0.00 +0.013 C ENDBRANCH 40 67 ENDBRANCH 1 40 TORSDOF 19