REMARK Name = BDB013278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.316 -0.139 0.518 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -1.691 -1.091 -0.457 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -3.072 -1.372 -0.648 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.401 -2.349 -1.629 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.431 -3.013 -2.385 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.093 -2.717 -2.196 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.039 -0.652 0.131 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.618 0.307 1.061 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.730 -1.765 -1.247 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -2.266 0.570 1.248 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -5.420 -0.944 -0.023 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.662 -1.670 -0.674 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -6.505 -0.185 0.391 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -7.675 -0.893 0.174 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -7.598 -1.899 0.098 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -6.449 0.939 0.870 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -9.000 -0.409 0.210 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -10.033 -1.354 0.201 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -11.365 -0.945 0.086 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -11.677 0.416 0.036 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -10.669 1.395 0.101 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -9.328 0.950 0.181 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -10.974 2.903 0.050 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -10.304 3.528 -1.192 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -10.428 3.587 1.322 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -12.482 3.234 -0.032 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -9.731 -2.698 0.258 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -9.683 -3.126 1.623 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -12.410 -1.914 -0.091 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -12.203 -2.807 0.363 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -12.796 -2.289 -1.704 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -11.824 -1.721 -2.611 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -13.094 -3.706 -1.704 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -14.336 -1.419 -1.889 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 0.003 0.185 0.760 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 2.984 -1.413 2.063 0.00 0.00 +0.126 A ATOM 37 N LIG 1 2.496 -2.380 2.870 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 1.155 -2.502 2.984 0.00 0.00 +0.116 A ATOM 39 C LIG 1 0.248 -1.697 2.323 0.00 0.00 +0.066 A ATOM 40 C LIG 1 0.759 -0.701 1.503 0.00 0.00 +0.133 A ATOM 41 C LIG 1 2.140 -0.539 1.395 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 4.374 -1.350 1.999 0.00 0.00 -0.299 N ATOM 43 H LIG 1 4.750 -2.041 2.642 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 7.587 -0.191 0.575 0.00 0.00 +0.134 A ATOM 45 C LIG 1 7.228 0.143 -0.730 0.00 0.00 +0.079 A ATOM 46 C LIG 1 5.903 -0.003 -1.146 0.00 0.00 +0.018 A ATOM 47 C LIG 1 4.949 -0.519 -0.262 0.00 0.00 +0.024 A ATOM 48 C LIG 1 5.294 -0.889 1.044 0.00 0.00 +0.036 A ATOM 49 C LIG 1 6.630 -0.719 1.447 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 8.198 0.719 -1.678 0.00 0.00 +0.250 C ATOM 51 N LIG 1 9.192 -0.098 -2.217 0.00 0.00 -0.300 N ATOM 52 C LIG 1 9.299 -1.534 -1.988 0.00 0.00 +0.132 C ATOM 53 O LIG 1 8.066 1.909 -1.959 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 10.203 0.521 -3.072 0.00 0.00 +0.109 C BRANCH 54 55 ATOM 55 C LIG 1 11.213 1.392 -2.318 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C LIG 1 12.045 0.592 -1.309 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 N LIG 1 13.152 1.372 -0.728 0.00 0.00 -0.298 NA ATOM 58 C LIG 1 14.006 0.532 0.142 0.00 0.00 +0.112 C ATOM 59 C LIG 1 13.655 0.647 1.634 0.00 0.00 +0.175 C ATOM 60 O LIG 1 13.780 1.982 2.145 0.00 0.00 -0.377 OA ATOM 61 C LIG 1 13.630 2.986 1.131 0.00 0.00 +0.175 C ATOM 62 C LIG 1 12.664 2.557 0.016 0.00 0.00 +0.112 C ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 64 ATOM 63 C LIG 1 9.041 1.172 1.711 0.00 0.00 +0.277 C ATOM 64 O LIG 1 8.880 -0.066 1.013 0.00 0.00 -0.494 OA ENDBRANCH 44 64 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 16