REMARK Name = BDB021134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.150 2.525 1.677 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.100 1.822 2.400 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -1.248 2.256 1.406 0.00 0.00 -0.311 N ATOM 4 H LIG 1 -1.537 2.191 0.440 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.748 1.637 3.560 0.00 0.00 -0.270 OA BRANCH 2 10 ATOM 6 C LIG 1 -5.566 0.332 2.408 0.00 0.00 +0.142 A ATOM 7 C LIG 1 -6.191 0.998 1.326 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -5.449 1.940 0.605 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -4.119 2.218 0.936 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -3.507 1.547 1.998 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.235 0.607 2.737 0.00 0.00 +0.060 A BRANCH 7 12 ATOM 12 N LIG 1 -7.548 0.726 1.070 0.00 0.00 -0.297 N ATOM 13 H LIG 1 -7.812 -0.220 1.338 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -8.568 1.318 0.340 0.00 0.00 +0.125 A ATOM 15 N LIG 1 -9.584 0.496 0.004 0.00 0.00 -0.215 NA ATOM 16 C LIG 1 -10.647 0.964 -0.691 0.00 0.00 +0.146 A ATOM 17 N LIG 1 -11.721 0.088 -0.965 0.00 0.00 -0.299 N ATOM 18 C LIG 1 -12.386 0.395 -2.250 0.00 0.00 +0.158 C ATOM 19 C LIG 1 -12.751 1.883 -2.381 0.00 0.00 +0.240 C ATOM 20 N LIG 1 -11.833 2.786 -1.850 0.00 0.00 -0.270 N ATOM 21 C LIG 1 -12.034 4.208 -2.063 0.00 0.00 +0.138 C ATOM 22 O LIG 1 -13.752 2.233 -3.010 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -11.540 -0.030 -3.453 0.00 0.00 +0.038 C ATOM 24 C LIG 1 -10.719 2.313 -1.093 0.00 0.00 +0.076 A ATOM 25 C LIG 1 -9.678 3.163 -0.715 0.00 0.00 +0.030 A ATOM 26 C LIG 1 -8.599 2.661 0.009 0.00 0.00 +0.046 A BRANCH 17 27 ATOM 27 C LIG 1 -11.546 -1.314 -0.551 0.00 0.00 +0.076 C ATOM 28 C LIG 1 -11.480 -1.479 0.983 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -12.163 -2.805 1.322 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -12.563 -3.415 -0.010 0.00 0.00 +0.002 C ATOM 31 C LIG 1 -12.739 -2.210 -0.915 0.00 0.00 +0.022 C ENDBRANCH 17 27 ENDBRANCH 12 14 ENDBRANCH 7 12 BRANCH 6 33 ATOM 32 C LIG 1 -5.862 -1.101 4.294 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.356 -0.588 3.063 0.00 0.00 -0.493 OA ENDBRANCH 6 33 ENDBRANCH 2 10 ENDBRANCH 1 3 BRANCH 1 34 ATOM 34 C LIG 1 1.003 1.256 1.723 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 1.149 0.596 0.348 0.00 0.00 +0.002 C BRANCH 35 36 ATOM 36 C LIG 1 1.905 -0.738 0.387 0.00 0.00 +0.000 C BRANCH 36 37 ATOM 37 C LIG 1 3.351 -0.609 0.873 0.00 0.00 +0.000 C BRANCH 37 38 ATOM 38 C LIG 1 4.113 -1.938 0.868 0.00 0.00 +0.002 C BRANCH 38 39 ATOM 39 C LIG 1 4.468 -2.426 -0.540 0.00 0.00 +0.019 C BRANCH 39 40 ATOM 40 C LIG 1 5.257 -3.737 -0.525 0.00 0.00 +0.104 C BRANCH 40 41 ATOM 41 N LIG 1 6.539 -3.616 0.140 0.00 0.00 -0.313 N ATOM 42 H LIG 1 6.605 -3.907 1.107 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 7.636 -3.045 -0.481 0.00 0.00 +0.251 C ATOM 44 O LIG 1 7.606 -2.626 -1.633 0.00 0.00 -0.272 OA BRANCH 43 45 ATOM 45 C LIG 1 8.870 -2.961 0.429 0.00 0.00 +0.324 C BRANCH 45 46 ATOM 46 O LIG 1 10.038 -2.401 -0.141 0.00 0.00 -0.482 OA BRANCH 46 47 ATOM 47 C LIG 1 10.164 -1.048 -0.191 0.00 0.00 +0.134 A ATOM 48 C LIG 1 11.415 -0.535 -0.491 0.00 0.00 +0.091 A ATOM 49 C LIG 1 12.701 -1.197 -0.746 0.00 0.00 +0.258 C ATOM 50 N LIG 1 13.620 -0.203 -0.971 0.00 0.00 -0.222 N ATOM 51 C LIG 1 13.043 1.032 -0.921 0.00 0.00 +0.255 C ATOM 52 O LIG 1 13.554 2.121 -1.094 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 12.894 -2.397 -0.768 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 11.636 0.828 -0.593 0.00 0.00 +0.053 A ATOM 55 C LIG 1 10.637 1.760 -0.398 0.00 0.00 +0.014 A ATOM 56 C LIG 1 9.368 1.270 -0.094 0.00 0.00 +0.004 A ATOM 57 C LIG 1 9.132 -0.119 0.005 0.00 0.00 +0.046 A BRANCH 50 58 ATOM 58 C LIG 1 15.019 -0.467 -1.276 0.00 0.00 +0.171 C ATOM 59 C LIG 1 15.909 0.292 -0.293 0.00 0.00 +0.240 C ATOM 60 O LIG 1 15.814 0.162 0.927 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 16.799 1.190 -0.830 0.00 0.00 -0.255 N ATOM 62 H LIG 1 17.350 1.703 -0.155 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 16.732 1.777 -2.068 0.00 0.00 +0.219 C ATOM 64 O LIG 1 17.402 2.774 -2.325 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 15.767 1.182 -3.064 0.00 0.00 +0.098 C ATOM 66 C LIG 1 15.412 -0.257 -2.736 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 18