REMARK Name = BDB055585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.275 1.080 -0.539 0.00 0.00 +0.092 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.426 2.221 0.056 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -0.393 2.325 1.074 0.00 0.00 +0.146 HD BRANCH 2 4 ATOM 4 C LIG 1 -0.943 3.323 -0.606 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -1.813 4.211 0.068 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.364 5.333 -0.573 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.094 5.561 -1.917 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.285 4.669 -2.616 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.724 3.562 -1.968 0.00 0.00 +0.023 A BRANCH 5 10 ATOM 10 C LIG 1 -2.160 3.962 1.491 0.00 0.00 +0.195 C ATOM 11 O LIG 1 -1.266 3.717 2.300 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 -3.574 3.975 1.947 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -4.627 3.605 1.101 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -5.934 3.580 1.589 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.194 3.931 2.916 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.149 4.299 3.761 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -3.839 4.315 3.280 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -0.739 0.117 -1.219 0.00 0.00 +0.127 C BRANCH 18 19 ATOM 19 N LIG 1 -1.855 -0.242 -0.354 0.00 0.00 -0.310 N ATOM 20 H LIG 1 -1.656 -0.745 0.497 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -3.128 0.236 -0.573 0.00 0.00 +0.244 C ATOM 22 O LIG 1 -3.500 0.791 -1.600 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 -4.097 0.012 0.529 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -5.425 -0.290 0.196 0.00 0.00 +0.058 A ATOM 25 C LIG 1 -6.366 -0.488 1.206 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -5.975 -0.359 2.542 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -4.660 -0.032 2.876 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -3.715 0.154 1.869 0.00 0.00 +0.013 A BRANCH 25 29 ATOM 29 O LIG 1 -7.684 -0.807 1.022 0.00 0.00 -0.491 OA BRANCH 29 30 ATOM 30 C LIG 1 -8.191 -0.741 -0.314 0.00 0.00 +0.244 C BRANCH 30 31 ATOM 31 C LIG 1 -9.671 -1.168 -0.323 0.00 0.00 +0.124 C BRANCH 31 32 ATOM 32 N LIG 1 -10.637 -0.100 0.026 0.00 0.00 -0.305 NA ATOM 33 C LIG 1 -12.005 -0.604 -0.125 0.00 0.00 +0.104 C ATOM 34 C LIG 1 -10.439 0.391 1.393 0.00 0.00 +0.104 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 1 35 ATOM 35 C LIG 1 1.079 0.374 0.581 0.00 0.00 +0.059 C BRANCH 35 39 ATOM 36 C LIG 1 3.846 -2.638 -0.830 0.00 0.00 +0.121 A ATOM 37 C LIG 1 2.627 -3.008 -0.258 0.00 0.00 +0.046 A ATOM 38 C LIG 1 1.731 -2.041 0.204 0.00 0.00 +0.007 A ATOM 39 C LIG 1 2.038 -0.682 0.088 0.00 0.00 -0.045 A ATOM 40 C LIG 1 3.254 -0.313 -0.501 0.00 0.00 +0.007 A ATOM 41 C LIG 1 4.152 -1.284 -0.957 0.00 0.00 +0.046 A BRANCH 36 42 ATOM 42 O LIG 1 4.635 -3.688 -1.213 0.00 0.00 -0.492 OA BRANCH 42 43 ATOM 43 C LIG 1 5.998 -3.425 -1.559 0.00 0.00 +0.235 C BRANCH 43 44 ATOM 44 C LIG 1 6.862 -3.244 -0.310 0.00 0.00 +0.100 C BRANCH 44 47 ATOM 45 C LIG 1 8.304 -0.200 -0.335 0.00 0.00 +0.088 C ATOM 46 C LIG 1 8.796 -1.553 -0.640 0.00 0.00 +0.126 A ATOM 47 C LIG 1 8.243 -2.817 -0.643 0.00 0.00 +0.086 A ATOM 48 N LIG 1 9.196 -3.733 -1.028 0.00 0.00 -0.214 NA ATOM 49 C LIG 1 10.282 -3.011 -1.234 0.00 0.00 +0.228 A ATOM 50 O LIG 1 10.103 -1.668 -1.021 0.00 0.00 -0.440 OA BRANCH 49 51 ATOM 51 C LIG 1 11.614 -3.443 -1.651 0.00 0.00 +0.037 A ATOM 52 C LIG 1 11.865 -4.809 -1.860 0.00 0.00 +0.013 A ATOM 53 C LIG 1 13.128 -5.252 -2.262 0.00 0.00 +0.001 A ATOM 54 C LIG 1 14.159 -4.334 -2.456 0.00 0.00 +0.000 A ATOM 55 C LIG 1 13.929 -2.977 -2.244 0.00 0.00 +0.001 A ATOM 56 C LIG 1 12.663 -2.534 -1.848 0.00 0.00 +0.013 A ENDBRANCH 49 51 ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 36 42 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 18