REMARK Name = BDB061950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.238 -0.620 -0.955 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.764 0.359 -0.827 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.744 1.738 -0.637 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.337 2.429 -1.183 0.00 0.00 -0.275 N ATOM 5 C LIG 1 0.766 2.151 -2.561 0.00 0.00 +0.205 C ATOM 6 C LIG 1 0.228 3.162 -3.592 0.00 0.00 +0.231 C ATOM 7 O LIG 1 0.197 2.914 -4.796 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -0.083 4.424 -3.146 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -0.475 5.027 -3.859 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.368 4.705 -1.750 0.00 0.00 +0.123 C ATOM 11 C LIG 1 0.472 3.836 -0.814 0.00 0.00 +0.128 C ATOM 12 O LIG 1 -1.643 2.337 -0.047 0.00 0.00 -0.252 OA ATOM 13 C LIG 1 -2.013 -0.364 -0.791 0.00 0.00 +0.145 C ATOM 14 C LIG 1 -1.635 -1.616 -1.616 0.00 0.00 +0.163 C ATOM 15 N LIG 1 -0.161 -1.788 -1.381 0.00 0.00 -0.258 NA ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -2.439 -0.639 0.638 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -3.571 -0.061 1.310 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -3.653 -0.638 2.578 0.00 0.00 +0.047 A ATOM 19 C LIG 1 -4.655 -0.316 3.501 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -5.606 0.634 3.117 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -5.546 1.232 1.862 0.00 0.00 +0.042 A ATOM 22 CL LIG 1 -6.734 2.400 1.421 0.00 0.00 -0.084 Cl ATOM 23 N LIG 1 -2.606 -1.522 2.687 0.00 0.00 -0.360 N ATOM 24 H LIG 1 -2.416 -2.090 3.501 0.00 0.00 +0.165 HD ATOM 25 C LIG 1 -4.541 0.898 0.949 0.00 0.00 +0.030 A ATOM 26 C LIG 1 -1.860 -1.513 1.543 0.00 0.00 +0.089 A ENDBRANCH 13 16 BRANCH 1 28 ATOM 27 C LIG 1 2.113 0.250 0.525 0.00 0.00 +0.132 A ATOM 28 C LIG 1 1.663 -0.358 -0.661 0.00 0.00 +0.057 A ATOM 29 C LIG 1 2.577 -0.809 -1.627 0.00 0.00 +0.015 A ATOM 30 C LIG 1 3.947 -0.622 -1.450 0.00 0.00 +0.012 A ATOM 31 C LIG 1 4.411 -0.001 -0.291 0.00 0.00 +0.021 A ATOM 32 C LIG 1 3.489 0.426 0.685 0.00 0.00 +0.057 A BRANCH 31 33 ATOM 33 C LIG 1 5.865 0.236 -0.031 0.00 0.00 +0.172 C ATOM 34 O LIG 1 6.199 0.993 0.882 0.00 0.00 -0.292 OA BRANCH 33 35 ATOM 35 C LIG 1 6.909 -0.440 -0.877 0.00 0.00 +0.175 C BRANCH 35 36 ATOM 36 C LIG 1 7.307 0.399 -2.058 0.00 0.00 +0.218 C ATOM 37 O LIG 1 6.576 0.581 -3.026 0.00 0.00 -0.276 OA ATOM 38 N LIG 1 8.550 0.957 -2.001 0.00 0.00 -0.329 N ATOM 39 H LIG 1 9.005 1.110 -1.109 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 8.775 1.611 -2.741 0.00 0.00 +0.145 HD ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 31 33 BRANCH 27 41 ATOM 41 O LIG 1 1.160 0.596 1.433 0.00 0.00 -0.486 OA BRANCH 41 43 ATOM 42 C LIG 1 2.001 2.563 2.692 0.00 0.00 +0.055 C ATOM 43 C LIG 1 1.387 1.158 2.737 0.00 0.00 +0.102 C ATOM 44 C LIG 1 -0.032 1.318 3.324 0.00 0.00 +0.055 C ATOM 45 C LIG 1 2.146 0.201 3.666 0.00 0.00 +0.055 C ENDBRANCH 41 43 ENDBRANCH 27 41 ENDBRANCH 1 28 BRANCH 14 46 ATOM 46 C LIG 1 -2.464 -2.871 -1.413 0.00 0.00 -0.021 A ATOM 47 C LIG 1 -3.864 -2.821 -1.540 0.00 0.00 +0.006 A ATOM 48 C LIG 1 -4.642 -3.965 -1.344 0.00 0.00 +0.015 A ATOM 49 C LIG 1 -4.022 -5.181 -1.040 0.00 0.00 +0.059 A ATOM 50 C LIG 1 -2.634 -5.249 -0.911 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -1.862 -4.102 -1.107 0.00 0.00 +0.006 A BRANCH 49 52 ATOM 52 C LIG 1 -4.814 -6.412 -0.818 0.00 0.00 +0.337 C ATOM 53 O LIG 1 -4.580 -7.207 0.074 0.00 0.00 -0.245 OA BRANCH 52 54 ATOM 54 O LIG 1 -5.790 -6.577 -1.736 0.00 0.00 -0.477 OA ATOM 55 H LIG 1 -5.747 -5.951 -2.483 0.00 0.00 +0.295 HD ENDBRANCH 52 54 ENDBRANCH 49 52 ENDBRANCH 14 46 TORSDOF 10