REMARK Name = BDB043236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.006 1.179 -0.031 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.223 0.352 -0.581 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.402 1.244 1.286 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.318 2.267 1.959 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.117 -0.018 1.787 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 2.547 0.302 1.674 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.826 1.234 1.969 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.506 -0.631 1.363 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.225 -1.822 1.206 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 4.941 -0.080 1.252 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 5.863 -1.189 1.078 0.00 0.00 -0.269 N ATOM 12 H LIG 1 5.547 -2.020 0.591 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 7.176 -1.117 1.409 0.00 0.00 +0.401 C ATOM 14 O LIG 1 7.700 -0.157 1.950 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 7.787 -2.263 1.040 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 9.194 -2.478 1.330 0.00 0.00 +0.107 C ATOM 17 C LIG 1 10.084 -1.434 0.643 0.00 0.00 +0.055 C ATOM 18 C LIG 1 9.507 -3.857 0.729 0.00 0.00 +0.055 C ATOM 19 C LIG 1 9.438 -2.530 2.842 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 5.084 0.996 0.160 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 4.876 0.495 -1.251 0.00 0.00 -0.045 A ATOM 22 C LIG 1 5.970 0.074 -2.020 0.00 0.00 +0.004 A ATOM 23 C LIG 1 5.779 -0.415 -3.314 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.496 -0.487 -3.852 0.00 0.00 +0.000 A ATOM 25 C LIG 1 3.402 -0.065 -3.099 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.591 0.424 -1.805 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 0.711 -0.335 3.236 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 0.536 -1.795 3.510 0.00 0.00 +0.038 A ATOM 29 N LIG 1 1.379 -2.782 3.057 0.00 0.00 -0.348 N ATOM 30 H LIG 1 2.182 -2.668 2.445 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 0.898 -3.977 3.510 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -0.187 -3.818 4.231 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -0.420 -2.469 4.242 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -0.550 2.322 -0.767 0.00 0.00 +0.103 C BRANCH 34 35 ATOM 35 C LIG 1 0.621 3.207 -1.250 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 0.223 4.537 -1.914 0.00 0.00 -0.009 C ATOM 37 C LIG 1 1.473 5.285 -2.394 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.122 6.558 -3.167 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -0.196 7.195 -2.732 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -0.491 6.925 -1.265 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -0.610 5.427 -0.972 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 -1.423 1.774 -1.929 0.00 0.00 +0.156 C BRANCH 42 43 ATOM 43 O LIG 1 -0.624 0.867 -2.716 0.00 0.00 -0.388 OA ATOM 44 H LIG 1 -0.074 1.407 -3.314 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -2.632 0.992 -1.411 0.00 0.00 +0.199 C BRANCH 45 46 ATOM 46 S LIG 1 -4.075 2.038 -1.284 0.00 0.00 -0.017 S ATOM 47 O LIG 1 -3.661 3.314 -0.731 0.00 0.00 -0.174 OA ATOM 48 O LIG 1 -4.746 2.017 -2.574 0.00 0.00 -0.174 OA BRANCH 46 49 ATOM 49 C LIG 1 -5.162 1.237 -0.100 0.00 0.00 +0.216 C BRANCH 49 50 ATOM 50 C LIG 1 -5.294 -0.201 -0.555 0.00 0.00 +0.237 C ATOM 51 N LIG 1 -6.251 -0.428 -1.522 0.00 0.00 -0.313 N ATOM 52 H LIG 1 -6.539 0.362 -2.095 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 -4.584 -1.098 -0.105 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 -6.374 -1.745 -2.135 0.00 0.00 +0.119 C BRANCH 54 55 ATOM 55 C LIG 1 -7.011 -2.786 -1.193 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 -7.030 -4.141 -1.771 0.00 0.00 -0.297 NA ATOM 57 C LIG 1 -8.025 -4.984 -1.068 0.00 0.00 +0.112 C ATOM 58 C LIG 1 -7.714 -6.480 -1.208 0.00 0.00 +0.175 C ATOM 59 O LIG 1 -6.476 -6.846 -0.584 0.00 0.00 -0.377 OA ATOM 60 C LIG 1 -5.520 -5.778 -0.565 0.00 0.00 +0.175 C ATOM 61 C LIG 1 -5.696 -4.789 -1.730 0.00 0.00 +0.112 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 49 50 BRANCH 49 62 ATOM 62 C LIG 1 -4.630 1.360 1.339 0.00 0.00 +0.038 C BRANCH 62 64 ATOM 63 C LIG 1 -5.125 1.581 3.796 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -5.733 1.302 2.418 0.00 0.00 -0.015 C ATOM 65 C LIG 1 -6.483 -0.029 2.450 0.00 0.00 +0.007 C ENDBRANCH 62 64 ENDBRANCH 49 62 ENDBRANCH 46 49 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 24