REMARK Name = BDB037980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.398 -1.368 0.823 0.00 0.00 -0.315 N ATOM 2 C LIG 1 0.108 -0.782 1.198 0.00 0.00 +0.107 C ATOM 3 C LIG 1 -0.069 0.611 0.588 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.116 0.642 -0.939 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.851 -0.611 -1.446 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.967 -0.994 -0.475 0.00 0.00 +0.107 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.546 -1.875 2.526 0.00 0.00 +0.143 A ATOM 8 C LIG 1 4.151 -2.458 3.738 0.00 0.00 +0.081 A ATOM 9 CL LIG 1 5.290 -2.885 4.965 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 2.804 -2.694 3.969 0.00 0.00 +0.027 A ATOM 11 C LIG 1 1.880 -2.333 2.994 0.00 0.00 +0.045 A ATOM 12 C LIG 1 2.308 -1.735 1.809 0.00 0.00 +0.123 A ATOM 13 N LIG 1 3.629 -1.541 1.585 0.00 0.00 -0.216 NA BRANCH 7 14 ATOM 14 N LIG 1 5.931 -1.673 2.289 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.380 -1.374 3.149 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.735 0.625 -0.729 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.159 0.524 -2.123 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.843 0.888 -3.084 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.874 0.002 -2.265 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.315 -0.095 -3.604 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.104 -0.427 -1.146 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.652 -0.327 0.137 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.910 -0.734 1.258 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.605 -1.233 1.134 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.086 -1.364 -0.154 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.816 -0.957 -1.279 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.001 0.205 0.314 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 12.009 1.155 -0.658 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.746 1.085 0.546 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 13.206 3.049 3.774 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.378 2.188 2.631 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.139 1.520 2.641 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.418 2.118 1.636 0.00 0.00 +0.250 C ATOM 34 O LIG 1 11.398 2.798 1.651 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 -1.155 0.955 -1.765 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -2.195 -0.089 -1.797 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 -3.022 0.006 -3.025 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -4.307 0.858 -2.902 0.00 0.00 +0.120 C ATOM 39 N LIG 1 -5.184 0.344 -1.835 0.00 0.00 -0.327 N ATOM 40 C LIG 1 -4.531 -0.502 -0.820 0.00 0.00 +0.120 C ATOM 41 C LIG 1 -3.066 -0.052 -0.597 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 -6.537 0.634 -1.791 0.00 0.00 +0.031 A ATOM 43 C LIG 1 -7.427 -0.127 -1.011 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -8.766 0.222 -0.983 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -9.877 -0.368 -0.241 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -10.997 0.343 -0.577 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -10.694 1.383 -1.415 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -11.429 2.241 -1.863 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -9.760 -1.294 0.540 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -9.263 1.289 -1.697 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -8.446 2.064 -2.487 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -7.085 1.724 -2.526 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -12.296 0.198 0.062 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -12.228 0.791 1.476 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -11.395 1.625 1.828 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.211 0.379 2.349 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -13.145 0.753 3.286 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -14.081 -0.670 2.188 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -14.771 -1.071 3.119 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -14.168 -1.264 0.800 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -12.811 -1.238 0.113 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10