REMARK Name = BDB026575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.231 1.514 1.447 0.00 0.00 +0.239 C ATOM 2 N LIG 1 2.403 1.803 0.802 0.00 0.00 -0.302 N ATOM 3 H LIG 1 3.142 2.062 1.451 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.160 1.700 2.661 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.050 0.993 0.609 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 O LIG 1 -1.232 1.053 1.213 0.00 0.00 -0.367 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.493 0.009 2.155 0.00 0.00 +0.201 C BRANCH 7 8 ATOM 8 C LIG 1 -1.852 -1.301 1.444 0.00 0.00 +0.257 C BRANCH 8 9 ATOM 9 O LIG 1 -2.918 -1.988 2.105 0.00 0.00 -0.490 OA BRANCH 9 18 ATOM 10 C LIG 1 -10.184 -0.440 0.239 0.00 0.00 +0.112 A ATOM 11 N LIG 1 -9.417 0.549 -0.369 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -8.202 0.239 -0.008 0.00 0.00 +0.179 A ATOM 13 S LIG 1 -6.644 0.936 -0.316 0.00 0.00 -0.049 S ATOM 14 C LIG 1 -5.913 -0.375 0.676 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -6.871 -1.262 1.188 0.00 0.00 +0.063 A ATOM 16 C LIG 1 -6.544 -2.345 1.978 0.00 0.00 +0.031 A ATOM 17 C LIG 1 -5.186 -2.534 2.253 0.00 0.00 +0.048 A ATOM 18 C LIG 1 -4.200 -1.662 1.741 0.00 0.00 +0.122 A ATOM 19 C LIG 1 -4.569 -0.565 0.952 0.00 0.00 +0.062 A ATOM 20 N LIG 1 -8.139 -0.874 0.777 0.00 0.00 -0.293 N ATOM 21 C LIG 1 -9.403 -1.334 0.957 0.00 0.00 +0.123 A BRANCH 10 30 ATOM 22 C LIG 1 -12.421 0.423 -0.649 0.00 0.00 +0.132 A ATOM 23 N LIG 1 -13.710 -0.062 -0.511 0.00 0.00 -0.287 N ATOM 24 C LIG 1 -13.636 -1.157 0.350 0.00 0.00 +0.141 A ATOM 25 C LIG 1 -14.854 -1.820 0.679 0.00 0.00 +0.065 A ATOM 26 C LIG 1 -16.020 -1.405 0.139 0.00 0.00 +0.057 A ATOM 27 C LIG 1 -16.050 -0.277 -0.793 0.00 0.00 +0.037 A ATOM 28 N LIG 1 -12.397 -1.414 0.714 0.00 0.00 -0.224 NA ATOM 29 C LIG 1 -14.906 0.361 -1.092 0.00 0.00 +0.096 A ATOM 30 C LIG 1 -11.637 -0.458 0.080 0.00 0.00 +0.131 A BRANCH 22 32 ATOM 31 C LIG 1 -12.467 2.822 -0.902 0.00 0.00 +0.127 C ATOM 32 N LIG 1 -12.085 1.510 -1.418 0.00 0.00 -0.331 N ATOM 33 H LIG 1 -11.066 1.534 -1.580 0.00 0.00 +0.147 HD ENDBRANCH 22 32 BRANCH 26 34 ATOM 34 C LIG 1 -17.243 -2.063 0.464 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -18.241 -2.594 0.727 0.00 0.00 -0.191 NA ENDBRANCH 26 34 ENDBRANCH 10 30 ENDBRANCH 9 18 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 36 ATOM 36 C LIG 1 2.840 1.341 -0.522 0.00 0.00 +0.164 C BRANCH 36 37 ATOM 37 C LIG 1 3.938 0.282 -0.244 0.00 0.00 +0.237 C ATOM 38 N LIG 1 3.892 -0.912 -0.926 0.00 0.00 -0.286 N ATOM 39 C LIG 1 4.889 -1.962 -0.683 0.00 0.00 +0.164 C ATOM 40 C LIG 1 4.197 -3.246 -1.131 0.00 0.00 +0.065 C ATOM 41 C LIG 1 3.286 -2.780 -2.263 0.00 0.00 +0.134 C ATOM 42 C LIG 1 2.823 -1.404 -1.783 0.00 0.00 +0.140 C ATOM 43 O LIG 1 4.848 0.510 0.560 0.00 0.00 -0.274 OA BRANCH 39 44 ATOM 44 C LIG 1 6.160 -1.658 -1.504 0.00 0.00 +0.234 C ATOM 45 N LIG 1 6.896 -0.610 -1.003 0.00 0.00 -0.310 N ATOM 46 H LIG 1 6.513 -0.092 -0.211 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.468 -2.279 -2.518 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.081 -0.097 -1.642 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 9.213 0.002 -0.655 0.00 0.00 -0.030 A ATOM 50 C LIG 1 9.345 1.123 0.174 0.00 0.00 +0.006 A ATOM 51 C LIG 1 10.388 1.200 1.102 0.00 0.00 +0.009 A ATOM 52 C LIG 1 11.314 0.155 1.224 0.00 0.00 -0.010 A ATOM 53 C LIG 1 11.172 -0.970 0.404 0.00 0.00 +0.009 A ATOM 54 C LIG 1 10.130 -1.049 -0.523 0.00 0.00 +0.006 A BRANCH 52 55 ATOM 55 C LIG 1 12.416 0.233 2.183 0.00 0.00 +0.042 A ATOM 56 C LIG 1 13.789 0.178 1.981 0.00 0.00 +0.053 A ATOM 57 C LIG 1 14.498 0.059 0.679 0.00 0.00 +0.067 C ATOM 58 N LIG 1 14.556 0.257 3.136 0.00 0.00 -0.252 NA ATOM 59 C LIG 1 13.768 0.369 4.181 0.00 0.00 +0.156 A ATOM 60 S LIG 1 12.088 0.390 3.865 0.00 0.00 -0.075 S ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 39 44 BRANCH 41 61 ATOM 61 O LIG 1 2.190 -3.662 -2.427 0.00 0.00 -0.390 OA ATOM 62 H LIG 1 2.550 -4.518 -2.727 0.00 0.00 +0.210 HD ENDBRANCH 41 61 ENDBRANCH 36 37 BRANCH 36 63 ATOM 63 C LIG 1 3.337 2.521 -1.418 0.00 0.00 -0.011 C ATOM 64 C LIG 1 4.519 3.291 -0.798 0.00 0.00 +0.013 C ATOM 65 C LIG 1 2.176 3.518 -1.635 0.00 0.00 +0.013 C ATOM 66 C LIG 1 3.771 2.003 -2.804 0.00 0.00 +0.013 C ENDBRANCH 36 63 ENDBRANCH 2 36 TORSDOF 17