REMARK Name = BDB038007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.735 -3.725 -1.241 0.00 0.00 -0.297 N ATOM 2 C LIG 1 3.043 -2.532 -0.738 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.954 -2.080 -1.737 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.910 -3.102 -1.978 0.00 0.00 -0.298 NA ATOM 5 C LIG 1 1.461 -4.472 -1.895 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.981 -4.596 -2.147 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.138 -4.054 1.397 0.00 0.00 +0.147 A ATOM 8 C LIG 1 6.640 -5.329 1.184 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 7.842 -6.053 2.179 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 6.114 -6.010 0.114 0.00 0.00 +0.137 A ATOM 11 N LIG 1 5.161 -5.506 -0.695 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 4.705 -4.274 -0.429 0.00 0.00 +0.220 A ATOM 13 N LIG 1 5.183 -3.541 0.592 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.671 -3.272 2.456 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.806 -3.842 3.284 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 5.703 2.679 1.225 0.00 0.00 +0.186 A ATOM 17 C LIG 1 5.945 3.191 2.627 0.00 0.00 +0.293 A ATOM 18 O LIG 1 5.897 4.405 2.833 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 6.219 2.260 3.626 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.431 2.749 4.979 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.316 0.865 3.353 0.00 0.00 +0.052 A ATOM 22 C LIG 1 6.106 0.412 2.047 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.209 -0.957 1.746 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.504 -1.903 2.733 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.735 -1.436 4.032 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.634 -0.073 4.343 0.00 0.00 +0.028 A ATOM 27 C LIG 1 5.786 1.360 0.984 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 5.418 3.657 0.287 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 5.149 3.285 -1.056 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 8.808 3.319 -2.092 0.00 0.00 +0.128 C ATOM 31 N LIG 1 7.526 3.612 -1.508 0.00 0.00 -0.316 N ATOM 32 H LIG 1 7.493 4.118 -0.627 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 6.392 2.914 -1.869 0.00 0.00 +0.250 C ATOM 34 O LIG 1 6.355 2.092 -2.780 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 0.194 -2.866 -3.243 0.00 0.00 +0.100 C BRANCH 35 36 ATOM 36 C LIG 1 -0.555 -1.506 -3.361 0.00 0.00 +0.100 C BRANCH 36 37 ATOM 37 N LIG 1 -1.312 -1.060 -2.177 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -1.843 0.306 -2.376 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -3.099 0.633 -1.533 0.00 0.00 +0.120 C ATOM 40 N LIG 1 -4.198 -0.285 -1.883 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -3.796 -1.655 -2.257 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -2.373 -1.993 -1.756 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 -5.524 0.005 -1.602 0.00 0.00 +0.031 A ATOM 44 C LIG 1 -5.891 1.021 -0.701 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -7.237 1.258 -0.472 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -7.897 2.215 0.417 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -9.244 2.058 0.233 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -9.513 1.032 -0.634 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -10.592 0.588 -0.980 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -7.313 2.966 1.176 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -8.225 0.532 -1.103 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -7.928 -0.467 -1.999 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -6.571 -0.718 -2.242 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -10.284 2.706 1.016 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -10.360 2.063 2.405 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -9.955 0.931 2.663 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -11.003 2.812 3.367 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -11.104 2.375 4.273 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -11.507 4.084 3.251 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -12.128 4.608 4.173 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -11.328 4.768 1.913 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -10.127 4.217 1.155 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11