REMARK Name = BDB038247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.061 -0.151 -2.304 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.681 -0.402 -2.731 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.333 0.171 -1.701 0.00 0.00 +0.104 C ATOM 4 N LIG 1 0.105 -0.279 -0.314 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -1.304 0.048 0.038 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -2.342 -0.562 -0.926 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.272 -1.096 -3.615 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.044 -1.130 -4.981 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.263 -1.497 -6.136 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.760 -0.846 -5.380 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.758 -0.535 -4.532 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.044 -0.517 -3.220 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.273 -0.797 -2.758 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.562 -1.406 -3.103 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.274 -0.934 -3.651 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.258 -0.944 1.773 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.303 -1.531 2.788 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -9.657 -1.616 3.968 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.061 -1.976 2.339 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.129 -2.513 3.318 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.673 -1.879 0.974 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.563 -1.324 0.047 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.188 -1.184 -1.303 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.920 -1.576 -1.748 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.062 -2.176 -0.823 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.425 -2.318 0.520 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.882 -0.871 0.485 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.470 -0.523 2.285 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.545 -0.224 1.418 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -13.969 2.760 -0.460 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -13.762 1.470 0.151 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -14.580 0.942 0.426 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -12.547 1.153 0.738 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -11.569 1.891 0.681 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 1.111 0.117 0.734 0.00 0.00 +0.019 C ATOM 36 C LIG 1 0.740 1.449 1.437 0.00 0.00 +0.028 C ATOM 37 C LIG 1 0.996 -1.015 1.800 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 C LIG 1 2.632 0.182 0.229 0.00 0.00 +0.012 C ATOM 39 C LIG 1 2.999 1.494 -0.520 0.00 0.00 +0.024 C ATOM 40 C LIG 1 4.460 1.518 -0.971 0.00 0.00 +0.105 C ATOM 41 N LIG 1 5.308 1.372 0.218 0.00 0.00 -0.325 N ATOM 42 C LIG 1 5.126 0.092 0.898 0.00 0.00 +0.105 C ATOM 43 C LIG 1 3.672 -0.018 1.372 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 6.597 1.935 0.111 0.00 0.00 +0.108 A ATOM 45 C LIG 1 7.780 1.159 0.171 0.00 0.00 +0.160 A ATOM 46 F LIG 1 7.682 -0.179 0.279 0.00 0.00 -0.203 F ATOM 47 C LIG 1 9.055 1.733 0.102 0.00 0.00 +0.074 A ATOM 48 C LIG 1 9.168 3.119 -0.045 0.00 0.00 +0.019 A ATOM 49 C LIG 1 8.025 3.918 -0.108 0.00 0.00 +0.048 A ATOM 50 C LIG 1 6.750 3.346 -0.021 0.00 0.00 +0.144 A BRANCH 47 51 ATOM 51 C LIG 1 10.312 0.939 0.197 0.00 0.00 +0.248 C ATOM 52 N LIG 1 10.209 -0.434 0.243 0.00 0.00 -0.300 N ATOM 53 H LIG 1 9.303 -0.858 0.054 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 11.397 1.512 0.235 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 11.394 -1.281 0.264 0.00 0.00 +0.160 C ATOM 56 C LIG 1 11.004 -2.700 -0.172 0.00 0.00 +0.240 C ATOM 57 O LIG 1 10.563 -2.951 -1.294 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 11.024 -3.675 0.794 0.00 0.00 -0.255 N ATOM 59 H LIG 1 10.708 -4.587 0.490 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 10.942 -3.467 2.147 0.00 0.00 +0.219 C ATOM 61 O LIG 1 10.566 -4.362 2.899 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 11.233 -2.068 2.637 0.00 0.00 +0.098 C ATOM 63 C LIG 1 12.078 -1.299 1.631 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 BRANCH 50 64 ATOM 64 O LIG 1 5.590 4.089 -0.013 0.00 0.00 -0.493 OA ATOM 65 C LIG 1 5.696 5.500 -0.160 0.00 0.00 +0.277 C ENDBRANCH 50 64 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 12