REMARK Name = BDB038180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.594 1.530 2.555 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.950 0.619 1.466 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -1.751 -0.231 1.062 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.535 0.639 0.770 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -0.210 1.505 1.980 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.409 2.366 2.365 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.963 2.223 3.622 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.812 3.389 4.356 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -7.107 4.172 5.169 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.540 3.900 4.411 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.477 3.325 3.814 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.685 2.189 3.130 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.908 1.646 3.009 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.252 1.635 3.504 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.696 1.612 4.418 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -7.426 -1.722 -1.632 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.349 -2.805 -1.125 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -8.693 -3.690 -1.913 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.761 -2.767 0.215 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.421 -1.656 1.060 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.540 -0.679 0.574 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.142 0.399 1.385 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -7.623 0.550 2.686 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -8.550 -0.385 3.146 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -8.936 -1.475 2.352 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.045 -0.744 -0.798 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.610 -3.871 0.717 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -11.025 -3.812 0.137 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.979 -5.259 0.522 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -7.046 -1.849 -2.956 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -6.189 -0.899 -3.558 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -6.691 2.271 -5.596 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -6.131 1.094 -4.979 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -5.458 0.564 -5.517 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -6.841 0.424 -3.992 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -7.875 0.869 -3.501 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 O LIG 1 0.584 -0.210 0.505 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 1.060 -0.254 -0.859 0.00 0.00 +0.120 C ATOM 39 C LIG 1 2.030 0.896 -1.267 0.00 0.00 +0.041 C ATOM 40 C LIG 1 3.152 -0.064 -0.985 0.00 0.00 +0.007 C ATOM 41 C LIG 1 4.429 -0.019 -1.763 0.00 0.00 +0.113 C ATOM 42 N LIG 1 5.096 -0.269 -0.510 0.00 0.00 -0.329 N ATOM 43 C LIG 1 3.946 0.091 0.283 0.00 0.00 +0.113 C ATOM 44 C LIG 1 2.229 -1.251 -1.110 0.00 0.00 +0.041 C BRANCH 42 45 ATOM 45 C LIG 1 6.456 -0.068 -0.195 0.00 0.00 +0.030 A ATOM 46 C LIG 1 7.430 -0.051 -1.209 0.00 0.00 +0.029 A ATOM 47 C LIG 1 8.758 0.149 -0.866 0.00 0.00 -0.016 A ATOM 48 C LIG 1 9.971 0.199 -1.732 0.00 0.00 +0.144 C ATOM 49 N LIG 1 11.027 0.537 -0.785 0.00 0.00 -0.282 N ATOM 50 C LIG 1 10.573 0.512 0.525 0.00 0.00 +0.248 C ATOM 51 O LIG 1 11.217 0.619 1.551 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 9.120 0.318 0.467 0.00 0.00 +0.042 A ATOM 53 C LIG 1 8.202 0.287 1.496 0.00 0.00 +0.015 A ATOM 54 C LIG 1 6.862 0.089 1.152 0.00 0.00 +0.024 A BRANCH 49 55 ATOM 55 C LIG 1 12.434 0.511 -1.172 0.00 0.00 +0.163 C ATOM 56 C LIG 1 13.041 -0.886 -0.969 0.00 0.00 +0.240 C ATOM 57 O LIG 1 12.403 -1.928 -1.118 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 14.396 -0.928 -0.732 0.00 0.00 -0.255 N ATOM 59 H LIG 1 14.798 -1.851 -0.649 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 15.289 0.114 -0.779 0.00 0.00 +0.219 C ATOM 61 O LIG 1 16.499 -0.089 -0.736 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 14.711 1.495 -0.983 0.00 0.00 +0.098 C ATOM 63 C LIG 1 13.280 1.579 -0.477 0.00 0.00 +0.041 C ENDBRANCH 49 55 ENDBRANCH 42 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11