REMARK Name = BDB037966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.271 0.877 -1.833 0.00 0.00 -0.295 N ATOM 2 C LIG 1 -1.399 0.425 -2.665 0.00 0.00 +0.143 C ATOM 3 C LIG 1 -2.659 1.259 -2.356 0.00 0.00 +0.173 C ATOM 4 O LIG 1 -2.381 2.667 -2.531 0.00 0.00 -0.370 OA ATOM 5 C LIG 1 -1.349 3.085 -1.625 0.00 0.00 +0.179 C ATOM 6 C LIG 1 -0.037 2.330 -1.882 0.00 0.00 +0.136 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.186 -0.110 -1.762 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.142 -1.426 -2.191 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.513 -2.436 -2.419 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.888 -1.902 -2.482 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.761 -1.169 -2.377 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 0.883 0.106 -1.974 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.073 0.651 -1.668 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.386 0.557 -1.429 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.088 1.505 -1.195 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.909 0.379 1.156 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.547 -0.409 2.388 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.421 -0.646 3.224 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.227 -0.837 2.507 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.860 -1.615 3.681 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.236 -0.517 1.530 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.597 0.252 0.414 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.641 0.585 -0.557 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.322 0.135 -0.454 0.00 0.00 +0.033 A ATOM 25 C LIG 1 4.956 -0.602 0.676 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.904 -0.935 1.651 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.973 0.707 0.260 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.204 0.850 1.001 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 12.115 -0.211 0.729 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 13.883 0.986 2.174 0.00 0.00 +0.089 C ATOM 31 C LIG 1 13.531 0.314 0.872 0.00 0.00 +0.167 C ATOM 32 O LIG 1 14.369 0.165 -0.019 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 3 33 ATOM 33 C LIG 1 -3.798 0.861 -3.305 0.00 0.00 +0.262 C BRANCH 33 34 ATOM 34 O LIG 1 -5.047 1.430 -2.893 0.00 0.00 -0.489 OA BRANCH 34 35 ATOM 35 C LIG 1 -5.833 0.747 -2.009 0.00 0.00 +0.121 A ATOM 36 C LIG 1 -7.079 1.345 -1.778 0.00 0.00 +0.059 A ATOM 37 C LIG 1 -7.940 0.722 -0.898 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -9.289 1.081 -0.470 0.00 0.00 +0.255 C ATOM 39 N LIG 1 -9.684 0.129 0.432 0.00 0.00 -0.222 N ATOM 40 C LIG 1 -8.734 -0.842 0.579 0.00 0.00 +0.255 C ATOM 41 O LIG 1 -8.769 -1.851 1.255 0.00 0.00 -0.270 OA ATOM 42 O LIG 1 -9.914 2.033 -0.897 0.00 0.00 -0.270 OA ATOM 43 C LIG 1 -7.601 -0.453 -0.258 0.00 0.00 +0.050 A ATOM 44 C LIG 1 -6.381 -1.065 -0.456 0.00 0.00 +0.017 A ATOM 45 C LIG 1 -5.487 -0.449 -1.343 0.00 0.00 +0.046 A BRANCH 39 46 ATOM 46 C LIG 1 -11.000 0.120 1.054 0.00 0.00 +0.171 C ATOM 47 C LIG 1 -10.852 0.006 2.570 0.00 0.00 +0.240 C ATOM 48 O LIG 1 -10.191 0.803 3.234 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 -11.444 -1.079 3.169 0.00 0.00 -0.255 N ATOM 50 H LIG 1 -11.302 -1.148 4.168 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 -11.812 -2.255 2.568 0.00 0.00 +0.219 C ATOM 52 O LIG 1 -12.054 -3.254 3.240 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 -11.847 -2.278 1.059 0.00 0.00 +0.098 C ATOM 54 C LIG 1 -11.984 -0.888 0.465 0.00 0.00 +0.041 C ENDBRANCH 39 46 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 3 33 TORSDOF 10