REMARK Name = BDB038079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.069 0.813 -1.310 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.179 0.141 -0.042 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.053 -0.758 0.070 0.00 0.00 +0.104 C ATOM 4 N LIG 1 1.243 0.110 0.082 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 1.364 0.586 -1.290 0.00 0.00 +0.104 C ATOM 6 C LIG 1 0.199 1.469 -1.647 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.346 0.599 -3.024 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.941 1.089 -4.295 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.101 1.231 -5.620 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.641 1.441 -4.481 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.773 1.328 -3.501 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.127 0.855 -2.244 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.384 0.525 -2.100 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.704 0.331 -2.883 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.339 0.608 -3.734 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.206 0.183 1.112 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.995 -1.134 1.479 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.784 -1.630 2.324 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.005 -1.927 0.999 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.166 -1.374 0.091 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.321 -0.062 -0.323 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.480 0.490 -1.259 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.441 -0.242 -1.824 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.307 -1.523 -1.396 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.156 -2.102 -0.447 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.359 0.728 0.199 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.871 -3.302 1.417 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.222 -4.330 0.371 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -7.701 -3.632 2.272 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.222 0.860 1.663 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -11.847 2.017 1.729 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -13.735 4.997 0.678 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -13.078 3.772 0.563 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.482 3.730 -0.753 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -12.441 2.586 0.451 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -12.299 1.914 -0.615 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 2.355 -0.771 0.389 0.00 0.00 +0.019 C ATOM 38 C LIG 1 2.211 -2.156 -0.152 0.00 0.00 +0.028 C ATOM 39 C LIG 1 2.286 -0.921 1.931 0.00 0.00 +0.028 C BRANCH 37 40 ATOM 40 C LIG 1 3.701 -0.245 0.053 0.00 0.00 +0.012 C ATOM 41 C LIG 1 4.007 1.011 0.853 0.00 0.00 +0.024 C ATOM 42 C LIG 1 5.421 1.498 0.699 0.00 0.00 +0.105 C ATOM 43 N LIG 1 6.351 0.380 0.893 0.00 0.00 -0.329 N ATOM 44 C LIG 1 6.145 -0.752 0.031 0.00 0.00 +0.105 C ATOM 45 C LIG 1 4.765 -1.290 0.344 0.00 0.00 +0.024 C BRANCH 43 46 ATOM 46 C LIG 1 7.322 0.498 1.902 0.00 0.00 +0.043 A ATOM 47 C LIG 1 8.695 0.398 1.639 0.00 0.00 +0.070 A ATOM 48 C LIG 1 9.460 0.180 0.421 0.00 0.00 +0.256 C ATOM 49 N LIG 1 10.851 0.161 0.728 0.00 0.00 -0.222 N ATOM 50 C LIG 1 10.934 0.368 2.124 0.00 0.00 +0.255 C ATOM 51 O LIG 1 11.992 0.430 2.831 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 9.023 0.029 -0.727 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 9.599 0.513 2.679 0.00 0.00 +0.051 A ATOM 54 C LIG 1 9.138 0.723 3.947 0.00 0.00 +0.014 A ATOM 55 C LIG 1 7.776 0.823 4.217 0.00 0.00 +0.003 A ATOM 56 C LIG 1 6.873 0.712 3.192 0.00 0.00 +0.024 A BRANCH 49 57 ATOM 57 C LIG 1 11.991 -0.028 -0.141 0.00 0.00 +0.171 C ATOM 58 C LIG 1 12.070 -1.339 -0.779 0.00 0.00 +0.240 C ATOM 59 O LIG 1 11.329 -2.270 -0.420 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 12.998 -1.546 -1.815 0.00 0.00 -0.255 N ATOM 61 H LIG 1 13.195 -2.470 -2.277 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 13.715 -0.384 -2.255 0.00 0.00 +0.219 C ATOM 63 O LIG 1 14.937 -0.514 -2.599 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 12.974 0.891 -2.276 0.00 0.00 +0.098 C ATOM 65 C LIG 1 12.125 1.135 -1.082 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 4 37 TORSDOF 11