REMARK Name = BDB037060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.417 -0.677 1.413 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.417 -0.034 0.451 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 -2.817 0.281 -0.917 0.00 0.00 +0.104 C BRANCH 3 5 ATOM 4 C LIG 1 -4.739 0.069 -2.460 0.00 0.00 +0.215 C ATOM 5 N LIG 1 -3.796 0.853 -1.823 0.00 0.00 -0.315 N ATOM 6 H LIG 1 -3.630 1.791 -2.164 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -4.868 -1.131 -2.239 0.00 0.00 -0.276 OA BRANCH 4 8 ATOM 8 C LIG 1 -5.538 0.803 -3.511 0.00 0.00 +0.130 C BRANCH 8 16 ATOM 9 C LIG 1 -6.707 -2.130 2.493 0.00 0.00 +0.052 C ATOM 10 C LIG 1 -7.103 -1.553 1.173 0.00 0.00 -0.008 A ATOM 11 C LIG 1 -7.183 -0.221 0.799 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -6.827 0.907 1.724 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -7.629 -0.073 -0.589 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -7.966 1.196 -1.238 0.00 0.00 +0.076 C ATOM 15 N LIG 1 -7.678 1.506 -2.446 0.00 0.00 -0.271 NA ATOM 16 C LIG 1 -7.054 0.656 -3.450 0.00 0.00 +0.183 C ATOM 17 C LIG 1 -7.618 -0.711 -3.594 0.00 0.00 +0.163 A ATOM 18 N LIG 1 -7.888 -1.592 -2.557 0.00 0.00 -0.275 N ATOM 19 C LIG 1 -8.332 -2.740 -3.218 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -8.821 -3.996 -2.601 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -8.335 -2.535 -4.519 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 -7.893 -1.273 -4.753 0.00 0.00 -0.132 NA ATOM 23 C LIG 1 -7.705 -1.316 -1.194 0.00 0.00 +0.097 A ATOM 24 S LIG 1 -7.471 -2.597 -0.114 0.00 0.00 -0.075 S BRANCH 14 25 ATOM 25 C LIG 1 -8.740 2.210 -0.456 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -9.809 1.825 0.365 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -10.539 2.795 1.060 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -10.207 4.143 0.925 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -11.108 5.336 1.780 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -9.158 4.535 0.094 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -8.428 3.569 -0.603 0.00 0.00 +0.011 A ENDBRANCH 14 25 ENDBRANCH 8 16 ENDBRANCH 4 8 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -1.383 0.312 1.957 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 -0.461 -0.313 3.010 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 0.480 -1.407 2.490 0.00 0.00 +0.001 C BRANCH 34 35 ATOM 35 C LIG 1 1.478 -0.968 1.409 0.00 0.00 +0.015 C BRANCH 35 36 ATOM 36 C LIG 1 2.507 0.049 1.927 0.00 0.00 +0.084 C BRANCH 36 37 ATOM 37 N LIG 1 3.440 0.498 0.885 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 4.125 1.743 1.309 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.446 2.018 0.557 0.00 0.00 +0.120 C ATOM 40 N LIG 1 6.425 0.933 0.769 0.00 0.00 -0.327 N ATOM 41 C LIG 1 5.833 -0.385 1.093 0.00 0.00 +0.120 C ATOM 42 C LIG 1 4.423 -0.534 0.476 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 7.614 1.196 1.442 0.00 0.00 +0.043 A ATOM 44 C LIG 1 8.827 0.625 1.060 0.00 0.00 +0.070 A ATOM 45 C LIG 1 9.185 -0.263 -0.060 0.00 0.00 +0.256 C ATOM 46 N LIG 1 10.529 -0.508 0.035 0.00 0.00 -0.222 N ATOM 47 C LIG 1 11.089 0.172 1.079 0.00 0.00 +0.255 C ATOM 48 O LIG 1 12.249 0.199 1.443 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 8.429 -0.689 -0.911 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 10.007 0.891 1.742 0.00 0.00 +0.051 A ATOM 51 C LIG 1 10.067 1.721 2.843 0.00 0.00 +0.014 A ATOM 52 C LIG 1 8.872 2.297 3.262 0.00 0.00 +0.003 A ATOM 53 C LIG 1 7.669 2.037 2.572 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 11.322 -1.238 -0.946 0.00 0.00 +0.171 C ATOM 55 C LIG 1 11.489 -0.364 -2.194 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.625 0.857 -2.155 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 11.528 -1.031 -3.391 0.00 0.00 -0.255 N ATOM 58 H LIG 1 11.723 -0.448 -4.194 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 10.717 -2.090 -3.694 0.00 0.00 +0.219 C ATOM 60 O LIG 1 10.483 -2.386 -4.863 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 10.053 -2.794 -2.537 0.00 0.00 +0.098 C ATOM 62 C LIG 1 10.844 -2.661 -1.246 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 14