REMARK Name = BDB043371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.888 -1.573 0.823 0.00 0.00 +0.242 C ATOM 2 N LIG 1 1.078 -2.461 -0.215 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.232 -2.735 -0.712 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.798 -0.935 1.350 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.333 -2.595 -0.957 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.581 -4.078 -1.323 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 3.153 -4.935 -0.174 0.00 0.00 -0.009 C ATOM 8 C LIG 1 2.165 -5.120 0.992 0.00 0.00 +0.003 C ATOM 9 C LIG 1 2.411 -6.384 1.817 0.00 0.00 +0.000 C ATOM 10 C LIG 1 3.869 -6.818 1.786 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.325 -7.131 0.361 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.611 -6.300 -0.708 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.291 -1.736 -2.258 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 1.215 -2.218 -3.082 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 1.212 -1.693 -3.900 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.077 -0.232 -2.051 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 3.111 0.504 -1.177 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 2.470 1.799 -0.656 0.00 0.00 +0.216 C ATOM 19 N LIG 1 3.018 2.247 0.528 0.00 0.00 -0.314 N ATOM 20 H LIG 1 3.511 1.569 1.101 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.569 2.389 -1.248 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 2.485 3.417 1.208 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 1.163 3.118 1.944 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 N LIG 1 0.662 4.248 2.753 0.00 0.00 -0.307 NA ATOM 25 C LIG 1 0.233 5.369 1.918 0.00 0.00 +0.104 C ATOM 26 C LIG 1 -0.455 3.802 3.593 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 4.490 0.820 -1.818 0.00 0.00 -0.005 C ATOM 28 C LIG 1 5.477 -0.341 -1.657 0.00 0.00 +0.008 C ATOM 29 C LIG 1 4.415 1.247 -3.284 0.00 0.00 +0.008 C ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -0.576 -1.452 1.289 0.00 0.00 +0.205 C BRANCH 30 31 ATOM 31 O LIG 1 -1.435 -1.504 0.137 0.00 0.00 -0.355 OA BRANCH 31 32 ATOM 32 C LIG 1 -1.691 -0.217 -0.448 0.00 0.00 +0.209 C BRANCH 32 33 ATOM 33 C LIG 1 -2.714 0.643 0.346 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -3.010 1.925 -0.129 0.00 0.00 -0.299 N ATOM 35 C LIG 1 -2.037 2.758 -0.840 0.00 0.00 +0.110 C ATOM 36 C LIG 1 -2.725 3.708 -1.806 0.00 0.00 +0.050 C ATOM 37 C LIG 1 -3.784 4.545 -1.088 0.00 0.00 +0.124 C ATOM 38 C LIG 1 -4.779 3.625 -0.381 0.00 0.00 +0.050 C ATOM 39 C LIG 1 -4.067 2.661 0.560 0.00 0.00 +0.110 C ATOM 40 O LIG 1 -3.241 0.203 1.374 0.00 0.00 -0.273 OA BRANCH 37 41 ATOM 41 O LIG 1 -4.452 5.328 -2.081 0.00 0.00 -0.351 OA BRANCH 41 42 ATOM 42 C LIG 1 -5.027 6.524 -1.565 0.00 0.00 +0.322 C BRANCH 42 43 ATOM 43 O LIG 1 -4.040 7.490 -1.221 0.00 0.00 -0.357 OA ATOM 44 C LIG 1 -3.376 7.995 -2.373 0.00 0.00 +0.196 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 -2.139 -0.455 -1.905 0.00 0.00 +0.076 C BRANCH 45 46 ATOM 46 C LIG 1 -3.519 -1.051 -2.075 0.00 0.00 -0.044 A ATOM 47 C LIG 1 -3.751 -2.406 -1.804 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -5.022 -2.956 -1.970 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.075 -2.158 -2.412 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -5.858 -0.809 -2.686 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.586 -0.257 -2.519 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 52 ATOM 52 C LIG 1 -0.966 -2.625 2.195 0.00 0.00 +0.041 C BRANCH 52 53 ATOM 53 C LIG 1 -0.130 -2.771 3.470 0.00 0.00 +0.003 C BRANCH 53 55 ATOM 54 C LIG 1 0.590 -1.784 5.674 0.00 0.00 +0.004 C ATOM 55 C LIG 1 -0.146 -1.533 4.366 0.00 0.00 -0.003 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 30 52 ENDBRANCH 1 30 TORSDOF 24