REMARK Name = BDB037940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.183 -1.845 -1.349 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.845 -2.410 -1.427 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.174 -1.341 -1.032 0.00 0.00 +0.032 C ATOM 4 C LIG 1 -0.105 -0.723 0.349 0.00 0.00 +0.078 C ATOM 5 C LIG 1 -1.471 -1.155 0.904 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -2.563 -1.089 -0.159 0.00 0.00 +0.108 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.018 -1.073 1.330 0.00 0.00 +0.219 C ATOM 8 N LIG 1 2.263 -0.498 1.126 0.00 0.00 -0.298 N ATOM 9 C LIG 1 2.558 0.580 0.173 0.00 0.00 +0.126 C ATOM 10 C LIG 1 3.864 1.339 0.484 0.00 0.00 +0.124 C ATOM 11 N LIG 1 5.003 0.416 0.606 0.00 0.00 -0.327 N ATOM 12 C LIG 1 4.732 -0.902 1.221 0.00 0.00 +0.124 C ATOM 13 C LIG 1 3.385 -0.933 1.964 0.00 0.00 +0.126 C ATOM 14 O LIG 1 0.827 -1.871 2.250 0.00 0.00 -0.275 OA BRANCH 11 15 ATOM 15 C LIG 1 6.314 0.842 0.437 0.00 0.00 +0.031 A ATOM 16 C LIG 1 7.356 -0.086 0.252 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.648 0.379 0.076 0.00 0.00 +0.051 A ATOM 18 C LIG 1 9.894 -0.352 -0.130 0.00 0.00 +0.255 C ATOM 19 N LIG 1 10.880 0.585 -0.283 0.00 0.00 -0.222 N ATOM 20 C LIG 1 10.391 1.854 -0.128 0.00 0.00 +0.254 C ATOM 21 O LIG 1 10.987 2.913 -0.126 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 9.983 -1.565 -0.157 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 8.950 1.723 0.073 0.00 0.00 +0.050 A ATOM 24 C LIG 1 7.975 2.677 0.249 0.00 0.00 +0.015 A ATOM 25 C LIG 1 6.658 2.222 0.426 0.00 0.00 +0.024 A BRANCH 19 26 ATOM 26 C LIG 1 12.291 0.239 -0.370 0.00 0.00 +0.171 C ATOM 27 C LIG 1 12.939 0.406 1.008 0.00 0.00 +0.240 C ATOM 28 O LIG 1 12.317 0.359 2.068 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 14.310 0.544 1.009 0.00 0.00 -0.255 N ATOM 30 H LIG 1 14.743 0.640 1.917 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 15.146 0.677 -0.072 0.00 0.00 +0.219 C ATOM 32 O LIG 1 16.354 0.833 0.076 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 14.510 0.554 -1.438 0.00 0.00 +0.098 C ATOM 34 C LIG 1 13.066 1.031 -1.419 0.00 0.00 +0.041 C ENDBRANCH 19 26 ENDBRANCH 11 15 ENDBRANCH 4 7 BRANCH 1 40 ATOM 35 C LIG 1 -5.476 -2.707 -2.482 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -5.230 -3.779 -3.326 0.00 0.00 +0.099 A ATOM 37 CL LIG 1 -6.469 -4.638 -4.152 0.00 0.00 -0.078 Cl ATOM 38 C LIG 1 -3.915 -4.147 -3.461 0.00 0.00 +0.137 A ATOM 39 N LIG 1 -2.898 -3.533 -2.824 0.00 0.00 -0.221 NA ATOM 40 C LIG 1 -3.202 -2.503 -2.018 0.00 0.00 +0.220 A ATOM 41 N LIG 1 -4.464 -2.074 -1.851 0.00 0.00 -0.198 NA BRANCH 35 42 ATOM 42 N LIG 1 -6.813 -2.258 -2.305 0.00 0.00 -0.298 N ATOM 43 H LIG 1 -7.438 -3.055 -2.240 0.00 0.00 +0.154 HD BRANCH 42 52 ATOM 44 C LIG 1 -10.949 0.959 0.866 0.00 0.00 +0.186 A ATOM 45 C LIG 1 -10.146 2.232 1.001 0.00 0.00 +0.293 A ATOM 46 O LIG 1 -10.635 3.184 1.612 0.00 0.00 -0.264 OA ATOM 47 N LIG 1 -8.877 2.268 0.428 0.00 0.00 -0.308 N ATOM 48 C LIG 1 -8.102 3.493 0.550 0.00 0.00 +0.152 C ATOM 49 C LIG 1 -8.327 1.150 -0.265 0.00 0.00 +0.052 A ATOM 50 C LIG 1 -9.084 -0.021 -0.378 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -8.566 -1.138 -1.056 0.00 0.00 +0.033 A ATOM 52 C LIG 1 -7.279 -1.123 -1.612 0.00 0.00 +0.033 A ATOM 53 C LIG 1 -6.544 0.059 -1.512 0.00 0.00 +0.025 A ATOM 54 C LIG 1 -7.054 1.180 -0.844 0.00 0.00 +0.028 A ATOM 55 C LIG 1 -10.420 -0.087 0.209 0.00 0.00 +0.061 A BRANCH 44 56 ATOM 56 O LIG 1 -12.199 0.991 1.456 0.00 0.00 -0.479 OA BRANCH 56 57 ATOM 57 C LIG 1 -12.976 -0.195 1.470 0.00 0.00 +0.303 C BRANCH 57 59 ATOM 58 C LIG 1 -14.252 0.960 3.403 0.00 0.00 +0.089 C ATOM 59 C LIG 1 -14.282 0.045 2.207 0.00 0.00 +0.167 C ATOM 60 O LIG 1 -15.316 -0.539 1.877 0.00 0.00 -0.294 OA ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 44 56 ENDBRANCH 42 52 ENDBRANCH 35 42 ENDBRANCH 1 40 TORSDOF 9