REMARK Name = BDB037973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.374 0.590 2.602 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.073 0.751 2.823 0.00 0.00 +0.092 C ATOM 3 C LIG 1 -0.849 0.507 1.501 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -0.475 1.671 0.632 0.00 0.00 -0.296 NA ATOM 5 C LIG 1 0.435 2.460 1.527 0.00 0.00 +0.076 C ATOM 6 C LIG 1 -0.178 2.274 2.912 0.00 0.00 +0.044 C ATOM 7 C LIG 1 1.780 1.671 1.690 0.00 0.00 +0.127 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 3.670 -2.004 1.737 0.00 0.00 +0.147 A ATOM 9 C LIG 1 2.991 -3.140 2.156 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 3.640 -4.729 2.036 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 1.749 -2.936 2.705 0.00 0.00 +0.137 A ATOM 12 N LIG 1 1.189 -1.720 2.849 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 1.897 -0.664 2.419 0.00 0.00 +0.220 A ATOM 14 N LIG 1 3.116 -0.780 1.866 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 4.951 -2.153 1.139 0.00 0.00 -0.298 N ATOM 16 H LIG 1 5.482 -2.862 1.637 0.00 0.00 +0.154 HD BRANCH 15 25 ATOM 17 C LIG 1 10.287 0.106 -0.851 0.00 0.00 +0.186 A ATOM 18 C LIG 1 9.734 1.334 -1.541 0.00 0.00 +0.293 A ATOM 19 O LIG 1 10.505 2.100 -2.121 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 8.357 1.545 -1.494 0.00 0.00 -0.308 N ATOM 21 C LIG 1 7.822 2.729 -2.149 0.00 0.00 +0.152 C ATOM 22 C LIG 1 7.473 0.641 -0.837 0.00 0.00 +0.052 A ATOM 23 C LIG 1 8.000 -0.494 -0.213 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.149 -1.402 0.442 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.764 -1.192 0.508 0.00 0.00 +0.033 A ATOM 26 C LIG 1 5.250 -0.070 -0.144 0.00 0.00 +0.025 A ATOM 27 C LIG 1 6.089 0.840 -0.800 0.00 0.00 +0.028 A ATOM 28 C LIG 1 9.440 -0.738 -0.238 0.00 0.00 +0.061 A BRANCH 17 29 ATOM 29 O LIG 1 11.662 -0.042 -0.918 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 12.252 -1.194 -0.340 0.00 0.00 +0.324 C BRANCH 30 34 ATOM 31 C LIG 1 15.782 -2.592 -0.523 0.00 0.00 +0.128 C ATOM 32 N LIG 1 14.359 -2.429 -0.352 0.00 0.00 -0.316 N ATOM 33 H LIG 1 13.776 -3.247 -0.468 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 13.780 -1.174 -0.461 0.00 0.00 +0.250 C ATOM 35 O LIG 1 14.442 -0.151 -0.608 0.00 0.00 -0.272 OA ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 15 25 ENDBRANCH 8 15 ENDBRANCH 1 13 BRANCH 4 36 ATOM 36 C LIG 1 -1.627 2.459 0.175 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 C LIG 1 -2.200 1.958 -1.174 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -3.199 2.977 -1.755 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.519 3.007 -0.983 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -5.102 1.659 -0.930 0.00 0.00 -0.330 N ATOM 41 C LIG 1 -4.215 0.627 -0.355 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -2.891 0.589 -1.120 0.00 0.00 +0.024 C BRANCH 40 43 ATOM 43 C LIG 1 -6.446 1.539 -0.530 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -7.153 0.365 -0.855 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -8.477 0.260 -0.473 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -9.435 -0.826 -0.667 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -10.617 -0.412 -0.119 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.495 0.827 0.451 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.332 1.489 1.034 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -9.170 -1.886 -1.197 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.123 1.265 0.212 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -8.483 2.437 0.548 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.139 2.566 0.165 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -11.824 -1.221 -0.011 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -11.574 -2.353 0.989 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -10.944 -2.204 2.034 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -12.117 -3.570 0.670 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -11.980 -4.287 1.372 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -12.147 -4.081 -0.600 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -12.208 -5.294 -0.785 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -12.008 -3.100 -1.737 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -12.411 -1.689 -1.343 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10