REMARK Name = BDB004250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.315 -0.671 -0.936 0.00 0.00 -0.294 NA ATOM 2 C LIG 1 1.457 0.323 -1.591 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.136 -0.247 -2.115 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -0.687 -0.960 -1.013 0.00 0.00 -0.024 C ATOM 5 C LIG 1 -1.853 -1.748 -1.669 0.00 0.00 +0.026 C ATOM 6 C LIG 1 -3.109 -0.898 -1.863 0.00 0.00 +0.105 C ATOM 7 N LIG 1 -3.582 -0.389 -0.573 0.00 0.00 -0.330 N ATOM 8 C LIG 1 -2.630 -0.319 0.533 0.00 0.00 +0.105 C ATOM 9 C LIG 1 -1.257 0.085 -0.011 0.00 0.00 +0.026 C ATOM 10 C LIG 1 0.243 -1.964 -0.284 0.00 0.00 +0.022 C ATOM 11 C LIG 1 1.587 -1.355 0.144 0.00 0.00 +0.085 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.950 -0.316 -0.341 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -5.518 -0.630 0.900 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -6.901 -0.560 1.121 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.772 -0.153 0.103 0.00 0.00 -0.039 A ATOM 16 C LIG 1 -7.214 0.178 -1.138 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.832 0.092 -1.351 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 C LIG 1 -9.284 -0.052 0.300 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -9.777 1.242 0.999 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -9.631 1.089 2.516 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -10.421 0.010 3.033 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -10.368 -1.158 2.320 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -10.899 -2.279 2.962 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -10.896 -3.509 2.313 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -10.381 -3.635 1.029 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -9.863 -2.514 0.382 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.855 -1.262 1.020 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -9.209 2.528 0.422 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -9.871 3.147 -0.651 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -9.363 4.311 -1.231 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.184 4.872 -0.750 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.511 4.268 0.309 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.016 3.101 0.888 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -11.395 -4.629 2.909 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -11.778 -4.381 3.767 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 7 12 BRANCH 1 36 ATOM 36 C LIG 1 2.908 -1.618 -1.905 0.00 0.00 +0.180 C BRANCH 36 46 ATOM 37 N LIG 1 11.153 1.186 0.175 0.00 0.00 -0.222 N ATOM 38 C LIG 1 10.070 1.827 -0.363 0.00 0.00 +0.255 C ATOM 39 O LIG 1 9.966 2.986 -0.722 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 8.988 0.847 -0.425 0.00 0.00 +0.050 A ATOM 41 C LIG 1 9.489 -0.358 0.059 0.00 0.00 +0.050 A ATOM 42 C LIG 1 8.724 -1.509 0.129 0.00 0.00 +0.019 A ATOM 43 C LIG 1 7.416 -1.384 -0.319 0.00 0.00 -0.025 A ATOM 44 C LIG 1 6.354 -2.438 -0.384 0.00 0.00 +0.143 C ATOM 45 N LIG 1 5.231 -1.750 -1.010 0.00 0.00 -0.292 N ATOM 46 C LIG 1 4.054 -2.417 -1.266 0.00 0.00 +0.230 C ATOM 47 O LIG 1 3.918 -3.614 -1.002 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 5.470 -0.320 -1.200 0.00 0.00 +0.143 C ATOM 49 C LIG 1 6.905 -0.154 -0.804 0.00 0.00 -0.025 A ATOM 50 C LIG 1 7.685 0.992 -0.866 0.00 0.00 +0.019 A ATOM 51 C LIG 1 10.887 -0.134 0.425 0.00 0.00 +0.255 C ATOM 52 O LIG 1 11.629 -0.998 0.851 0.00 0.00 -0.270 OA BRANCH 37 59 ATOM 53 O LIG 1 16.583 1.805 0.611 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 15.359 1.817 0.525 0.00 0.00 +0.219 C ATOM 55 N LIG 1 14.724 1.425 -0.628 0.00 0.00 -0.255 N ATOM 56 H LIG 1 15.323 1.074 -1.364 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.370 1.275 -0.835 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.952 0.794 -1.886 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.465 1.803 0.284 0.00 0.00 +0.171 C ATOM 60 C LIG 1 13.130 1.607 1.644 0.00 0.00 +0.041 C ATOM 61 C LIG 1 14.477 2.315 1.647 0.00 0.00 +0.098 C ENDBRANCH 37 59 ENDBRANCH 36 46 ENDBRANCH 1 36 TORSDOF 7