REMARK Name = BDB037951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.711 1.405 3.122 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.719 1.196 1.677 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.665 2.061 0.980 0.00 0.00 +0.022 C ATOM 4 C LIG 1 0.724 2.039 1.626 0.00 0.00 -0.006 C ATOM 5 C LIG 1 0.613 2.203 3.147 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -0.422 1.300 3.805 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.905 -0.154 3.775 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.788 -0.505 5.114 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.041 -1.276 6.005 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.604 -0.182 5.722 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.591 0.435 5.089 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.751 0.742 3.791 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.886 0.451 3.125 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.112 -0.484 3.099 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.894 -0.400 3.743 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.217 -0.242 -1.431 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.245 -0.048 -2.572 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -9.685 0.059 -3.719 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.885 0.001 -2.272 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -6.946 0.174 -3.368 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.401 -0.113 -0.937 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.316 -0.275 0.108 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.863 -0.386 1.434 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.498 -0.317 1.755 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.596 -0.192 0.700 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.036 -0.078 -0.627 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.748 -0.341 -0.177 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.549 -0.298 -1.799 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.530 -0.487 -0.794 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 -14.208 0.448 -2.528 0.00 0.00 +0.089 C ATOM 31 C LIG 1 -13.912 -0.532 -1.423 0.00 0.00 +0.167 C ATOM 32 O LIG 1 -14.785 -1.290 -0.991 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 1.650 0.884 1.193 0.00 0.00 +0.031 C BRANCH 33 34 ATOM 34 C LIG 1 1.066 -0.522 1.115 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 O LIG 1 2.100 -1.500 0.999 0.00 0.00 -0.373 OA BRANCH 35 36 ATOM 36 C LIG 1 2.776 -1.617 -0.278 0.00 0.00 +0.153 C ATOM 37 C LIG 1 3.774 -2.787 -0.397 0.00 0.00 +0.138 C ATOM 38 N LIG 1 4.677 -1.877 -1.048 0.00 0.00 -0.325 N ATOM 39 C LIG 1 4.012 -0.725 -0.505 0.00 0.00 +0.138 C BRANCH 38 40 ATOM 40 C LIG 1 6.069 -2.041 -1.220 0.00 0.00 +0.031 A ATOM 41 C LIG 1 6.905 -0.921 -1.355 0.00 0.00 +0.037 A ATOM 42 C LIG 1 8.259 -1.138 -1.531 0.00 0.00 +0.051 A ATOM 43 C LIG 1 9.355 -0.184 -1.667 0.00 0.00 +0.255 C ATOM 44 N LIG 1 10.494 -0.913 -1.857 0.00 0.00 -0.222 N ATOM 45 C LIG 1 10.239 -2.258 -1.783 0.00 0.00 +0.254 C ATOM 46 O LIG 1 11.014 -3.192 -1.866 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 9.223 1.021 -1.577 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 8.799 -2.405 -1.590 0.00 0.00 +0.050 A ATOM 49 C LIG 1 8.015 -3.532 -1.472 0.00 0.00 +0.015 A ATOM 50 C LIG 1 6.639 -3.338 -1.288 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 11.841 -0.365 -1.942 0.00 0.00 +0.171 C ATOM 52 C LIG 1 12.217 0.227 -0.585 0.00 0.00 +0.240 C ATOM 53 O LIG 1 12.090 -0.394 0.469 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 12.687 1.515 -0.578 0.00 0.00 -0.255 N ATOM 55 H LIG 1 12.927 1.877 0.335 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 12.417 2.485 -1.505 0.00 0.00 +0.219 C ATOM 57 O LIG 1 12.596 3.671 -1.237 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 11.832 2.041 -2.821 0.00 0.00 +0.098 C ATOM 59 C LIG 1 12.098 0.576 -3.119 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 12