REMARK Name = BDB038085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.040 -2.424 -2.384 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -2.070 -1.476 -1.271 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -1.003 -0.374 -1.467 0.00 0.00 +0.104 C ATOM 4 N LIG 1 0.383 -0.886 -1.539 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 0.429 -2.240 -2.140 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -0.756 -2.609 -3.064 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.481 -2.414 -3.401 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.436 -3.145 -4.580 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.827 -3.511 -5.521 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.196 -3.583 -4.970 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.069 -3.342 -4.273 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.178 -2.639 -3.133 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.357 -2.168 -2.693 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.729 -1.893 -2.964 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.458 -2.587 -3.095 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 -8.057 1.852 1.098 0.00 0.00 -0.305 N ATOM 17 C LIG 1 -7.685 0.927 0.075 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -8.613 -0.035 -0.343 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -8.275 -0.963 -1.345 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -7.006 -0.970 -1.939 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -6.101 0.011 -1.535 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -9.943 -0.083 0.261 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -10.294 0.763 1.243 0.00 0.00 +0.186 A ATOM 24 C LIG 1 -6.427 0.940 -0.537 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -9.300 1.788 1.730 0.00 0.00 +0.294 A ATOM 26 O LIG 1 -9.621 2.531 2.660 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 -6.198 2.305 2.670 0.00 0.00 +0.027 C ATOM 28 C LIG 1 -7.113 2.856 1.586 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 -11.518 0.792 1.882 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 -12.533 -0.115 1.470 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 -13.803 0.083 2.298 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -13.794 1.200 3.104 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -12.897 1.669 3.219 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 -14.855 1.470 4.036 0.00 0.00 +0.128 C ATOM 35 O LIG 1 -14.752 -0.694 2.222 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 1.431 0.083 -1.973 0.00 0.00 +0.019 C ATOM 37 C LIG 1 1.165 1.484 -1.359 0.00 0.00 +0.028 C ATOM 38 C LIG 1 1.412 0.256 -3.513 0.00 0.00 +0.028 C BRANCH 36 39 ATOM 39 C LIG 1 2.851 -0.447 -1.501 0.00 0.00 +0.012 C ATOM 40 C LIG 1 4.043 0.451 -1.904 0.00 0.00 +0.024 C ATOM 41 C LIG 1 5.380 -0.157 -1.467 0.00 0.00 +0.105 C ATOM 42 N LIG 1 5.360 -0.404 -0.016 0.00 0.00 -0.330 N ATOM 43 C LIG 1 4.282 -1.306 0.412 0.00 0.00 +0.105 C ATOM 44 C LIG 1 2.929 -0.707 0.022 0.00 0.00 +0.024 C BRANCH 42 45 ATOM 45 C LIG 1 6.645 -0.641 0.510 0.00 0.00 +0.030 A ATOM 46 C LIG 1 7.554 0.436 0.563 0.00 0.00 +0.029 A ATOM 47 C LIG 1 8.823 0.237 1.081 0.00 0.00 -0.016 A ATOM 48 C LIG 1 9.947 1.203 1.242 0.00 0.00 +0.144 C ATOM 49 N LIG 1 10.962 0.398 1.913 0.00 0.00 -0.282 N ATOM 50 C LIG 1 10.580 -0.931 2.032 0.00 0.00 +0.248 C ATOM 51 O LIG 1 11.236 -1.863 2.458 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 9.200 -1.018 1.544 0.00 0.00 +0.042 A ATOM 53 C LIG 1 8.350 -2.103 1.515 0.00 0.00 +0.015 A ATOM 54 C LIG 1 7.064 -1.903 0.998 0.00 0.00 +0.024 A BRANCH 49 55 ATOM 55 C LIG 1 12.340 0.832 2.101 0.00 0.00 +0.163 C ATOM 56 C LIG 1 13.100 0.967 0.770 0.00 0.00 +0.240 C ATOM 57 O LIG 1 12.694 0.546 -0.311 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 14.310 1.621 0.849 0.00 0.00 -0.255 N ATOM 59 H LIG 1 14.793 1.724 -0.034 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 14.664 2.540 1.805 0.00 0.00 +0.219 C ATOM 61 O LIG 1 15.572 3.342 1.606 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 13.896 2.493 3.105 0.00 0.00 +0.098 C ATOM 63 C LIG 1 12.434 2.149 2.865 0.00 0.00 +0.041 C ENDBRANCH 49 55 ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 4 36 TORSDOF 11