REMARK Name = BDB004269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.220 0.117 -0.706 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.689 -1.024 -1.615 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.744 -0.733 -1.073 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -1.149 -1.620 0.113 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.511 -1.183 0.656 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -3.515 -1.202 -0.420 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.173 -0.345 -1.573 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -1.825 -0.774 -2.157 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.220 0.694 -0.712 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.867 -1.086 -0.038 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.284 -0.601 1.207 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.643 -0.503 1.538 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.641 -0.893 0.634 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.234 -1.394 -0.608 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.873 -1.490 -0.929 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.111 -0.748 1.030 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.777 0.581 0.585 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.222 0.455 -0.875 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.207 -0.569 -1.052 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.938 -1.756 -0.427 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.726 -2.836 -0.827 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.538 -4.083 -0.244 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.579 -4.269 0.745 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.796 -3.187 1.154 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.970 -1.917 0.574 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -8.983 1.837 0.908 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.103 2.428 -0.011 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -7.387 3.579 0.325 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.534 4.152 1.585 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.392 3.570 2.514 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.110 2.421 2.180 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.322 -5.112 -0.679 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -12.097 -5.908 -0.170 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.301 1.038 -1.273 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 C LIG 1 5.854 1.796 -0.286 0.00 0.00 +0.024 C ATOM 36 C LIG 1 5.162 2.268 -1.581 0.00 0.00 +0.023 C ATOM 37 C LIG 1 4.484 1.133 -2.361 0.00 0.00 +0.085 C ATOM 38 N LIG 1 3.556 0.321 -1.556 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 4.254 -0.197 -0.374 0.00 0.00 +0.085 C ATOM 40 C LIG 1 4.878 0.892 0.500 0.00 0.00 +0.023 C BRANCH 35 45 ATOM 41 C LIG 1 9.928 0.160 -0.418 0.00 0.00 +0.030 A ATOM 42 C LIG 1 9.236 0.426 -1.602 0.00 0.00 +0.061 A ATOM 43 C LIG 1 7.939 0.950 -1.585 0.00 0.00 +0.129 A ATOM 44 F LIG 1 7.385 1.223 -2.773 0.00 0.00 -0.205 F ATOM 45 C LIG 1 7.255 1.195 -0.391 0.00 0.00 -0.009 A ATOM 46 C LIG 1 7.949 0.902 0.799 0.00 0.00 +0.008 A ATOM 47 C LIG 1 9.247 0.370 0.784 0.00 0.00 +0.023 A BRANCH 41 48 ATOM 48 N LIG 1 11.211 -0.409 -0.484 0.00 0.00 -0.333 N ATOM 49 H LIG 1 11.571 -0.328 -1.440 0.00 0.00 +0.147 HD BRANCH 48 56 ATOM 50 O LIG 1 16.178 0.665 1.546 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 14.991 0.503 1.276 0.00 0.00 +0.219 C ATOM 52 N LIG 1 14.326 1.379 0.451 0.00 0.00 -0.255 N ATOM 53 H LIG 1 14.911 2.080 0.015 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 13.121 1.151 -0.174 0.00 0.00 +0.239 C ATOM 55 O LIG 1 12.809 1.786 -1.181 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 12.229 0.074 0.470 0.00 0.00 +0.158 C ATOM 57 C LIG 1 13.116 -1.104 0.873 0.00 0.00 +0.041 C ATOM 58 C LIG 1 14.178 -0.632 1.853 0.00 0.00 +0.098 C ENDBRANCH 48 56 ENDBRANCH 41 48 ENDBRANCH 35 45 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9