REMARK Name = BDB019013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.970 1.675 -2.609 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.130 0.990 -1.753 0.00 0.00 -0.313 N ATOM 3 H LIG 1 -0.456 0.068 -1.482 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.923 2.886 -2.797 0.00 0.00 -0.272 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.751 1.686 -0.839 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 1.879 0.777 -0.352 0.00 0.00 +0.019 C BRANCH 6 7 ATOM 7 C LIG 1 2.900 0.427 -1.443 0.00 0.00 +0.002 C BRANCH 7 8 ATOM 8 C LIG 1 3.882 1.571 -1.712 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 4.851 1.291 -2.862 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 5.734 0.045 -2.747 0.00 0.00 +0.002 C BRANCH 10 11 ATOM 11 C LIG 1 6.749 0.061 -1.599 0.00 0.00 +0.019 C BRANCH 11 12 ATOM 12 C LIG 1 6.224 -0.556 -0.307 0.00 0.00 +0.104 C BRANCH 12 13 ATOM 13 N LIG 1 7.288 -0.753 0.653 0.00 0.00 -0.313 N ATOM 14 H LIG 1 8.043 -0.076 0.707 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 7.132 -1.599 1.732 0.00 0.00 +0.251 C ATOM 16 O LIG 1 6.133 -2.290 1.917 0.00 0.00 -0.272 OA BRANCH 15 17 ATOM 17 C LIG 1 8.311 -1.594 2.709 0.00 0.00 +0.324 C BRANCH 17 18 ATOM 18 O LIG 1 9.562 -1.262 2.123 0.00 0.00 -0.482 OA BRANCH 18 19 ATOM 19 C LIG 1 10.220 -2.213 1.403 0.00 0.00 +0.134 A ATOM 20 C LIG 1 11.460 -1.871 0.886 0.00 0.00 +0.091 A ATOM 21 C LIG 1 12.238 -0.630 0.978 0.00 0.00 +0.258 C ATOM 22 N LIG 1 13.382 -0.824 0.250 0.00 0.00 -0.222 N ATOM 23 C LIG 1 13.447 -2.095 -0.249 0.00 0.00 +0.255 C ATOM 24 O LIG 1 14.334 -2.616 -0.899 0.00 0.00 -0.270 OA ATOM 25 O LIG 1 11.907 0.363 1.598 0.00 0.00 -0.269 OA ATOM 26 C LIG 1 12.207 -2.762 0.134 0.00 0.00 +0.053 A ATOM 27 C LIG 1 11.769 -4.039 -0.153 0.00 0.00 +0.014 A ATOM 28 C LIG 1 10.521 -4.407 0.349 0.00 0.00 +0.004 A ATOM 29 C LIG 1 9.754 -3.505 1.119 0.00 0.00 +0.046 A BRANCH 22 30 ATOM 30 C LIG 1 14.508 0.096 0.195 0.00 0.00 +0.171 C ATOM 31 C LIG 1 15.284 0.026 1.514 0.00 0.00 +0.240 C ATOM 32 O LIG 1 15.248 -0.936 2.280 0.00 0.00 -0.273 OA ATOM 33 N LIG 1 16.109 1.097 1.778 0.00 0.00 -0.255 N ATOM 34 H LIG 1 16.619 1.054 2.650 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 16.172 2.294 1.107 0.00 0.00 +0.219 C ATOM 36 O LIG 1 16.863 3.218 1.526 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 15.392 2.386 -0.184 0.00 0.00 +0.098 C ATOM 38 C LIG 1 14.129 1.542 -0.119 0.00 0.00 +0.041 C ENDBRANCH 22 30 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 1 39 ATOM 39 C LIG 1 -1.951 0.763 -3.350 0.00 0.00 +0.324 C BRANCH 39 40 ATOM 40 O LIG 1 -2.456 -0.294 -2.540 0.00 0.00 -0.483 OA BRANCH 40 44 ATOM 41 C LIG 1 -5.269 0.370 0.455 0.00 0.00 +0.129 A ATOM 42 C LIG 1 -4.613 -0.852 0.320 0.00 0.00 +0.050 A ATOM 43 C LIG 1 -3.688 -1.031 -0.710 0.00 0.00 +0.049 A ATOM 44 C LIG 1 -3.385 0.016 -1.585 0.00 0.00 +0.121 A ATOM 45 C LIG 1 -4.023 1.247 -1.425 0.00 0.00 +0.049 A ATOM 46 C LIG 1 -4.964 1.425 -0.404 0.00 0.00 +0.050 A BRANCH 41 47 ATOM 47 O LIG 1 -6.180 0.473 1.479 0.00 0.00 -0.454 OA BRANCH 47 49 ATOM 48 C LIG 1 -8.323 0.463 0.285 0.00 0.00 +0.092 A ATOM 49 C LIG 1 -7.391 1.063 1.175 0.00 0.00 +0.153 A ATOM 50 C LIG 1 -7.699 2.243 1.863 0.00 0.00 +0.076 A ATOM 51 C LIG 1 -8.934 2.803 1.616 0.00 0.00 +0.073 A ATOM 52 N LIG 1 -9.522 3.961 2.138 0.00 0.00 -0.295 N ATOM 53 C LIG 1 -10.816 4.112 1.591 0.00 0.00 +0.330 A ATOM 54 N LIG 1 -10.999 3.017 0.718 0.00 0.00 -0.295 N ATOM 55 C LIG 1 -12.184 2.749 -0.047 0.00 0.00 +0.154 C ATOM 56 O LIG 1 -11.613 5.005 1.826 0.00 0.00 -0.246 OA ATOM 57 C LIG 1 -8.906 4.855 3.076 0.00 0.00 +0.154 C ATOM 58 C LIG 1 -9.848 2.220 0.733 0.00 0.00 +0.072 A ATOM 59 C LIG 1 -9.570 1.052 0.055 0.00 0.00 +0.056 A BRANCH 48 60 ATOM 60 N LIG 1 -8.064 -0.806 -0.321 0.00 0.00 -0.213 N ATOM 61 H LIG 1 -7.142 -0.933 -0.740 0.00 0.00 +0.174 HD BRANCH 60 62 ATOM 62 S LIG 1 -8.475 -2.183 0.576 0.00 0.00 +0.073 S ATOM 63 O LIG 1 -7.709 -3.275 0.010 0.00 0.00 -0.150 OA ATOM 64 O LIG 1 -8.427 -1.887 1.991 0.00 0.00 -0.150 OA BRANCH 62 68 ATOM 65 C LIG 1 -12.833 -2.798 -0.633 0.00 0.00 +0.162 A ATOM 66 C LIG 1 -12.524 -2.106 0.558 0.00 0.00 +0.163 A ATOM 67 C LIG 1 -11.189 -1.934 0.933 0.00 0.00 +0.078 A ATOM 68 C LIG 1 -10.171 -2.425 0.109 0.00 0.00 +0.112 A ATOM 69 C LIG 1 -10.468 -3.117 -1.065 0.00 0.00 +0.032 A ATOM 70 C LIG 1 -11.801 -3.301 -1.435 0.00 0.00 +0.051 A BRANCH 65 72 ATOM 71 C LIG 1 -14.526 -3.723 -2.045 0.00 0.00 +0.277 C ATOM 72 O LIG 1 -14.169 -2.925 -0.926 0.00 0.00 -0.491 OA ENDBRANCH 65 72 BRANCH 66 73 ATOM 73 O LIG 1 -13.595 -1.634 1.276 0.00 0.00 -0.491 OA ATOM 74 C LIG 1 -13.328 -0.970 2.503 0.00 0.00 +0.277 C ENDBRANCH 66 73 ENDBRANCH 62 68 ENDBRANCH 60 62 ENDBRANCH 48 60 ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 23