REMARK Name = BDB038102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.939 0.312 -1.770 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.885 0.558 -0.684 0.00 0.00 +0.110 C ATOM 3 C LIG 1 1.135 0.673 0.636 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.139 1.840 0.617 0.00 0.00 +0.121 C ATOM 5 C LIG 1 -0.352 2.161 -0.800 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.398 0.903 -1.666 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 2.217 -2.827 -2.966 0.00 0.00 +0.147 A ATOM 8 C LIG 1 1.221 -3.244 -3.833 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 1.285 -4.722 -4.709 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 0.139 -2.406 -3.949 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.017 -1.243 -3.279 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.018 -0.891 -2.456 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.109 -1.657 -2.300 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 3.385 -3.623 -2.799 0.00 0.00 -0.298 N ATOM 15 H LIG 1 3.135 -4.605 -2.777 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 7.878 -2.367 0.442 0.00 0.00 -0.305 N ATOM 17 C LIG 1 6.788 -2.721 -0.411 0.00 0.00 +0.052 A ATOM 18 C LIG 1 6.128 -1.710 -1.116 0.00 0.00 +0.004 A ATOM 19 C LIG 1 5.020 -2.011 -1.922 0.00 0.00 +0.033 A ATOM 20 C LIG 1 4.525 -3.314 -2.030 0.00 0.00 +0.033 A ATOM 21 C LIG 1 5.223 -4.329 -1.373 0.00 0.00 +0.025 A ATOM 22 C LIG 1 6.568 -0.323 -1.006 0.00 0.00 +0.061 A ATOM 23 C LIG 1 7.595 0.022 -0.217 0.00 0.00 +0.186 A ATOM 24 C LIG 1 6.336 -4.038 -0.570 0.00 0.00 +0.028 A ATOM 25 C LIG 1 8.317 -1.049 0.567 0.00 0.00 +0.294 A ATOM 26 O LIG 1 9.265 -0.721 1.284 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 9.716 -4.028 0.424 0.00 0.00 +0.027 C ATOM 28 C LIG 1 8.589 -3.383 1.217 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 8.070 1.307 -0.034 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 7.486 2.360 -0.795 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 8.139 3.705 -0.476 0.00 0.00 +0.250 C ATOM 32 N LIG 1 9.188 3.638 0.413 0.00 0.00 -0.316 N ATOM 33 H LIG 1 9.354 2.744 0.869 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 9.851 4.821 0.893 0.00 0.00 +0.128 C ATOM 35 O LIG 1 7.746 4.752 -0.985 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 O LIG 1 -1.013 1.535 1.412 0.00 0.00 -0.376 OA BRANCH 36 37 ATOM 37 C LIG 1 -0.760 1.442 2.812 0.00 0.00 +0.163 C BRANCH 37 38 ATOM 38 C LIG 1 -2.046 1.016 3.535 0.00 0.00 +0.018 C ATOM 39 C LIG 1 -3.042 2.186 3.628 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.457 1.674 3.892 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -4.907 0.844 2.772 0.00 0.00 -0.329 N ATOM 42 C LIG 1 -3.875 0.159 1.973 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -2.694 -0.219 2.872 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -6.223 0.426 2.674 0.00 0.00 +0.043 A ATOM 45 C LIG 1 -6.899 0.227 1.469 0.00 0.00 +0.070 A ATOM 46 C LIG 1 -6.529 0.492 0.064 0.00 0.00 +0.256 C ATOM 47 N LIG 1 -7.585 0.100 -0.719 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -8.650 -0.274 0.043 0.00 0.00 +0.255 C ATOM 49 O LIG 1 -9.773 -0.576 -0.314 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -5.511 1.030 -0.332 0.00 0.00 -0.269 OA ATOM 51 C LIG 1 -8.218 -0.215 1.433 0.00 0.00 +0.051 A ATOM 52 C LIG 1 -8.957 -0.486 2.568 0.00 0.00 +0.014 A ATOM 53 C LIG 1 -8.325 -0.285 3.787 0.00 0.00 +0.003 A ATOM 54 C LIG 1 -6.990 0.168 3.834 0.00 0.00 +0.024 A BRANCH 47 55 ATOM 55 C LIG 1 -7.628 0.342 -2.154 0.00 0.00 +0.171 C ATOM 56 C LIG 1 -8.174 -0.882 -2.887 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -7.640 -1.989 -2.820 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -9.340 -0.710 -3.592 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -9.694 -1.536 -4.056 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -10.237 0.324 -3.493 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -11.338 0.258 -4.035 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -9.830 1.508 -2.649 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -8.322 1.644 -2.555 0.00 0.00 +0.041 C ENDBRANCH 47 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 12