REMARK Name = BDB038021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.376 2.900 0.983 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.291 1.766 0.060 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.937 1.036 0.227 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.260 1.887 0.003 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.034 3.309 0.306 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.122 3.542 1.377 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.625 2.397 2.405 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.588 3.225 3.517 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.897 3.386 4.620 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.420 3.917 3.714 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.351 3.822 2.900 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.447 3.002 1.842 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.560 2.296 1.581 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.814 1.677 2.119 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.227 1.325 2.977 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.957 -2.623 -0.900 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.388 -2.351 -2.274 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.804 -3.009 -3.230 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.422 -1.357 -2.398 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.863 -1.101 -3.717 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.986 -0.583 -1.285 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.536 -0.833 -0.024 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.131 -0.078 1.090 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.156 0.923 0.980 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.631 1.178 -0.288 0.00 0.00 +0.025 A ATOM 26 C LIG 1 7.032 0.433 -1.405 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.538 -1.884 0.141 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.899 -3.636 -0.847 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.542 -3.931 0.384 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 14.287 -1.349 -0.085 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.340 -2.418 -0.265 0.00 0.00 -0.316 N ATOM 32 H LIG 1 12.981 -2.598 -1.198 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.588 -2.892 0.791 0.00 0.00 +0.250 C ATOM 34 O LIG 1 12.745 -2.542 1.957 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 -1.422 1.404 0.765 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -1.934 0.019 0.314 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -3.108 -0.417 1.211 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -3.701 -1.748 0.744 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -4.127 -1.640 -0.661 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -3.022 -1.296 -1.570 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -2.367 0.026 -1.165 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -5.429 -1.202 -0.917 0.00 0.00 +0.033 A ATOM 43 C LIG 1 -6.520 -1.768 -0.226 0.00 0.00 +0.069 A ATOM 44 C LIG 1 -7.853 -1.364 -0.435 0.00 0.00 +0.134 A ATOM 45 C LIG 1 -8.123 -0.358 -1.377 0.00 0.00 +0.078 A ATOM 46 C LIG 1 -7.055 0.186 -2.102 0.00 0.00 +0.018 A ATOM 47 C LIG 1 -5.739 -0.237 -1.880 0.00 0.00 +0.024 A BRANCH 45 48 ATOM 48 C LIG 1 -9.485 0.189 -1.689 0.00 0.00 +0.248 C ATOM 49 N LIG 1 -10.528 -0.193 -0.881 0.00 0.00 -0.300 N ATOM 50 H LIG 1 -10.364 -0.956 -0.225 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -9.648 0.958 -2.633 0.00 0.00 -0.270 OA BRANCH 49 52 ATOM 52 C LIG 1 -11.906 0.163 -1.168 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -12.838 -0.739 -0.348 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -12.475 -1.794 0.171 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -14.139 -0.311 -0.233 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -14.738 -0.904 0.325 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -14.576 0.981 -0.375 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -15.667 1.329 0.067 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.663 1.925 -1.120 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.203 1.620 -0.828 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 45 48 BRANCH 44 61 ATOM 61 O LIG 1 -8.919 -1.909 0.237 0.00 0.00 -0.494 OA ATOM 62 C LIG 1 -8.684 -3.031 1.080 0.00 0.00 +0.277 C ENDBRANCH 44 61 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12