REMARK Name = BDB001891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.238 0.276 -1.139 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -0.006 -0.040 -0.609 0.00 0.00 +0.303 C ATOM 3 N LIG 1 0.962 0.924 -0.635 0.00 0.00 -0.299 N ATOM 4 H LIG 1 1.817 0.510 -0.276 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.286 -1.164 -0.220 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.181 1.796 -1.786 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 2.238 2.869 -1.519 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 3.649 2.332 -1.544 0.00 0.00 -0.046 A ATOM 9 C LIG 1 4.317 2.013 -0.352 0.00 0.00 +0.005 A ATOM 10 C LIG 1 5.614 1.499 -0.382 0.00 0.00 +0.020 A ATOM 11 C LIG 1 6.255 1.315 -1.604 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 7.852 0.673 -1.645 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 5.616 1.650 -2.793 0.00 0.00 +0.020 A ATOM 14 C LIG 1 4.311 2.147 -2.765 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -1.901 -0.731 -2.040 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -2.607 -1.859 -1.245 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 -4.072 -1.546 -0.896 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 -4.969 -1.461 -2.109 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -5.156 -2.378 -2.893 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.548 -0.248 -2.283 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -5.420 0.381 -1.547 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 -0.900 -1.197 -3.171 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 -1.059 -2.545 -3.743 0.00 0.00 -0.283 N ATOM 24 C LIG 1 -0.432 -3.628 -3.139 0.00 0.00 +0.302 C ATOM 25 N LIG 1 0.846 -3.418 -2.703 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.142 -4.211 -2.144 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -0.944 -4.736 -3.006 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 -2.201 -2.830 -4.615 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 -2.302 -1.941 -5.849 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 -1.024 -1.919 -6.653 0.00 0.00 +0.212 C ATOM 31 O LIG 1 -0.366 -0.899 -6.829 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 -0.644 -3.105 -7.209 0.00 0.00 -0.329 N ATOM 33 H LIG 1 -1.045 -3.991 -6.926 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 0.241 -3.125 -7.700 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 1.855 -2.973 -3.653 0.00 0.00 +0.110 C BRANCH 35 36 ATOM 36 C LIG 1 2.905 -2.066 -3.010 0.00 0.00 +0.054 C BRANCH 36 37 ATOM 37 C LIG 1 3.929 -1.589 -4.013 0.00 0.00 -0.046 A ATOM 38 C LIG 1 5.278 -1.946 -3.875 0.00 0.00 +0.005 A ATOM 39 C LIG 1 6.225 -1.507 -4.802 0.00 0.00 +0.020 A ATOM 40 C LIG 1 5.827 -0.711 -5.874 0.00 0.00 +0.041 A ATOM 41 CL LIG 1 6.994 -0.154 -7.008 0.00 0.00 -0.084 Cl ATOM 42 C LIG 1 4.491 -0.346 -6.024 0.00 0.00 +0.020 A ATOM 43 C LIG 1 3.547 -0.777 -5.091 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 44 ATOM 44 C LIG 1 -1.983 1.488 -0.748 0.00 0.00 +0.132 C BRANCH 44 45 ATOM 45 C LIG 1 -1.481 2.351 0.462 0.00 0.00 +0.095 C BRANCH 45 49 ATOM 46 N LIG 1 -2.852 0.154 1.846 0.00 0.00 -0.299 N ATOM 47 H LIG 1 -2.310 -0.324 1.136 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 -2.093 1.075 2.510 0.00 0.00 +0.303 C ATOM 49 N LIG 1 -1.095 1.643 1.721 0.00 0.00 -0.279 N ATOM 50 O LIG 1 -2.255 1.336 3.698 0.00 0.00 -0.253 OA BRANCH 49 51 ATOM 51 C LIG 1 0.008 2.297 2.456 0.00 0.00 +0.132 C BRANCH 51 52 ATOM 52 C LIG 1 0.847 1.395 3.413 0.00 0.00 +0.092 C BRANCH 52 53 ATOM 53 N LIG 1 0.161 1.183 4.684 0.00 0.00 -0.295 N ATOM 54 H LIG 1 -0.845 1.343 4.659 0.00 0.00 +0.151 HD ATOM 55 C LIG 1 0.556 0.258 5.598 0.00 0.00 +0.297 C ATOM 56 O LIG 1 1.593 -0.386 5.561 0.00 0.00 -0.253 OA ATOM 57 N LIG 1 -0.309 0.169 6.636 0.00 0.00 -0.313 N ATOM 58 H LIG 1 -0.108 -0.563 7.305 0.00 0.00 +0.146 HD ATOM 59 H LIG 1 -1.287 0.356 6.464 0.00 0.00 +0.146 HD ENDBRANCH 52 53 BRANCH 52 60 ATOM 60 C LIG 1 2.259 1.999 3.645 0.00 0.00 +0.035 C BRANCH 60 61 ATOM 61 C LIG 1 2.263 3.391 4.290 0.00 0.00 +0.122 C BRANCH 61 62 ATOM 62 C LIG 1 2.124 4.484 3.262 0.00 0.00 +0.305 C ATOM 63 O LIG 1 2.841 4.631 2.284 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 1.060 5.277 3.488 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 1.009 5.907 2.717 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 52 60 ENDBRANCH 51 52 ENDBRANCH 49 51 BRANCH 46 66 ATOM 66 C LIG 1 -3.828 -0.653 2.560 0.00 0.00 +0.106 C BRANCH 66 67 ATOM 67 C LIG 1 -3.318 -2.059 2.882 0.00 0.00 +0.019 C BRANCH 67 68 ATOM 68 C LIG 1 -2.214 -2.078 3.941 0.00 0.00 +0.004 C BRANCH 68 70 ATOM 69 C LIG 1 -2.748 -4.407 4.856 0.00 0.00 +0.007 C ATOM 70 C LIG 1 -1.683 -3.493 4.248 0.00 0.00 -0.017 C ATOM 71 C LIG 1 -0.478 -3.410 5.188 0.00 0.00 +0.007 C ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 46 66 ENDBRANCH 45 49 BRANCH 45 72 ATOM 72 C LIG 1 -2.501 3.480 0.776 0.00 0.00 +0.024 C BRANCH 72 73 ATOM 73 C LIG 1 -2.337 4.749 -0.078 0.00 0.00 +0.003 C BRANCH 73 74 ATOM 74 C LIG 1 -1.512 5.850 0.611 0.00 0.00 +0.015 C BRANCH 74 75 ATOM 75 C LIG 1 -0.013 5.744 0.343 0.00 0.00 +0.077 C BRANCH 75 76 ATOM 76 N LIG 1 0.731 6.687 1.182 0.00 0.00 -0.330 NA ATOM 77 H LIG 1 1.706 6.700 0.852 0.00 0.00 +0.118 HD ATOM 78 H LIG 1 0.386 7.634 1.000 0.00 0.00 +0.118 HD ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 45 72 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 35