REMARK Name = BDB022319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.731 -4.396 0.852 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.966 -3.107 1.374 0.00 0.00 +0.098 A ATOM 3 C LIG 1 -2.401 -2.029 0.689 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.593 -0.666 1.260 0.00 0.00 +0.134 A ATOM 5 N LIG 1 -3.285 -0.489 2.338 0.00 0.00 -0.178 NA ATOM 6 C LIG 1 -3.886 -1.517 3.007 0.00 0.00 +0.350 A ATOM 7 O LIG 1 -4.544 -1.275 4.018 0.00 0.00 -0.244 OA ATOM 8 C LIG 1 -1.678 -2.229 -0.500 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -1.463 -3.502 -1.028 0.00 0.00 +0.037 A ATOM 10 N LIG 1 -3.740 -2.823 2.537 0.00 0.00 -0.292 N ATOM 11 C LIG 1 -4.445 -3.876 3.247 0.00 0.00 +0.154 C ATOM 12 C LIG 1 -2.021 -4.582 -0.348 0.00 0.00 +0.071 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -2.175 -6.287 2.057 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -3.227 -5.524 1.459 0.00 0.00 -0.493 OA ENDBRANCH 1 14 BRANCH 4 15 ATOM 15 N LIG 1 -2.009 0.413 0.638 0.00 0.00 -0.316 N ATOM 16 H LIG 1 -1.446 0.293 -0.202 0.00 0.00 +0.148 HD BRANCH 15 17 ATOM 17 C LIG 1 -2.149 1.850 0.936 0.00 0.00 +0.087 C ATOM 18 C LIG 1 -1.544 2.161 2.311 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.617 2.279 0.844 0.00 0.00 +0.039 C BRANCH 17 20 ATOM 20 C LIG 1 -1.347 2.630 -0.140 0.00 0.00 +0.152 A ATOM 21 N LIG 1 -1.254 3.974 -0.055 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -0.512 4.582 -1.001 0.00 0.00 +0.114 A ATOM 23 C LIG 1 0.143 3.915 -2.009 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -0.011 2.551 -2.017 0.00 0.00 +0.114 A ATOM 25 N LIG 1 -0.752 1.888 -1.110 0.00 0.00 -0.238 NA ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 4 15 BRANCH 9 26 ATOM 26 N LIG 1 -0.760 -3.705 -2.231 0.00 0.00 -0.298 N ATOM 27 H LIG 1 -0.661 -4.677 -2.504 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 0.284 -2.913 -2.777 0.00 0.00 +0.147 A ATOM 29 C LIG 1 0.645 -3.075 -4.104 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 -0.053 -4.255 -5.139 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 1.615 -2.221 -4.567 0.00 0.00 +0.137 A ATOM 32 N LIG 1 2.208 -1.278 -3.808 0.00 0.00 -0.221 NA ATOM 33 C LIG 1 1.832 -1.185 -2.523 0.00 0.00 +0.220 A ATOM 34 N LIG 1 0.884 -1.982 -2.004 0.00 0.00 -0.198 NA BRANCH 33 35 ATOM 35 N LIG 1 2.422 -0.226 -1.711 0.00 0.00 -0.300 N ATOM 36 C LIG 1 2.222 -0.359 -0.277 0.00 0.00 +0.108 C ATOM 37 C LIG 1 2.499 0.968 0.429 0.00 0.00 +0.032 C ATOM 38 C LIG 1 3.811 1.648 0.008 0.00 0.00 +0.078 C ATOM 39 C LIG 1 4.562 0.835 -1.054 0.00 0.00 +0.032 C ATOM 40 C LIG 1 3.669 0.355 -2.200 0.00 0.00 +0.108 C BRANCH 38 41 ATOM 41 C LIG 1 3.559 3.087 -0.468 0.00 0.00 +0.218 C ATOM 42 N LIG 1 3.193 4.039 0.484 0.00 0.00 -0.307 N ATOM 43 C LIG 1 3.060 5.419 0.046 0.00 0.00 +0.131 C ATOM 44 C LIG 1 3.310 3.855 1.924 0.00 0.00 +0.131 C ATOM 45 O LIG 1 3.671 3.386 -1.660 0.00 0.00 -0.275 OA ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 9 26 TORSDOF 8