REMARK Name = BDB004147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.441 0.474 -2.440 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -2.123 1.816 -2.329 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -2.504 2.324 -1.544 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.836 -0.294 -3.178 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.656 0.075 -1.628 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -5.812 1.910 3.888 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -5.335 0.876 2.917 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -6.013 0.321 1.839 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -7.400 0.737 1.440 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -5.211 -0.701 1.169 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -5.671 -1.599 0.102 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -4.980 -1.893 -0.938 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -3.631 -1.405 -1.236 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -2.651 -1.728 -0.151 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -2.820 -1.397 1.185 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -1.636 -1.819 1.785 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -1.325 -1.814 3.235 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -0.829 -2.314 0.871 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -1.464 -2.268 -0.332 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -3.933 -0.723 1.700 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -3.751 0.269 3.057 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -7.018 -2.235 0.235 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -7.501 -2.669 1.479 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -8.766 -3.260 1.569 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -9.540 -3.427 0.420 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -11.095 -4.152 0.537 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -9.058 -3.018 -0.823 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -7.794 -2.429 -0.917 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 -0.915 2.320 -2.951 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 -0.823 3.845 -2.920 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.671 4.470 -1.527 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.772 4.616 -1.028 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.428 3.294 -0.625 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 2.711 3.483 0.194 0.00 0.00 +0.001 C BRANCH 34 35 ATOM 35 C LIG 1 3.880 4.111 -0.567 0.00 0.00 +0.015 C BRANCH 35 36 ATOM 36 C LIG 1 4.451 3.333 -1.769 0.00 0.00 +0.084 C BRANCH 36 37 ATOM 37 N LIG 1 5.114 2.037 -1.635 0.00 0.00 -0.300 NA ATOM 38 C LIG 1 4.224 0.892 -1.456 0.00 0.00 +0.102 C ATOM 39 C LIG 1 5.171 0.361 -0.355 0.00 0.00 +0.081 C ATOM 40 C LIG 1 6.106 -0.842 -0.704 0.00 0.00 +0.232 C ATOM 41 O LIG 1 6.880 -0.958 -1.647 0.00 0.00 -0.274 OA ATOM 42 N LIG 1 5.952 -1.784 0.283 0.00 0.00 -0.230 N ATOM 43 C LIG 1 5.140 -1.372 1.311 0.00 0.00 +0.224 C ATOM 44 O LIG 1 4.946 -1.962 2.364 0.00 0.00 -0.275 OA ATOM 45 C LIG 1 4.504 -0.054 0.951 0.00 0.00 +0.115 C ATOM 46 C LIG 1 5.800 1.780 -0.368 0.00 0.00 +0.102 C BRANCH 42 47 ATOM 47 C LIG 1 6.782 -2.978 0.398 0.00 0.00 +0.170 C ATOM 48 C LIG 1 8.211 -2.558 0.756 0.00 0.00 +0.240 C ATOM 49 O LIG 1 8.490 -1.506 1.330 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 9.193 -3.478 0.467 0.00 0.00 -0.255 N ATOM 51 H LIG 1 10.139 -3.201 0.698 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 9.066 -4.665 -0.213 0.00 0.00 +0.219 C ATOM 53 O LIG 1 10.046 -5.370 -0.444 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 7.662 -5.083 -0.585 0.00 0.00 +0.098 C ATOM 55 C LIG 1 6.771 -3.875 -0.839 0.00 0.00 +0.041 C ENDBRANCH 42 47 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 13