REMARK Name = BDB061719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.928 -3.260 -0.325 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.445 -2.540 -1.407 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.660 -2.250 -2.530 0.00 0.00 +0.015 A ATOM 4 C LIG 1 0.674 -2.657 -2.579 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.211 -3.379 -1.513 0.00 0.00 +0.015 A ATOM 6 C LIG 1 0.418 -3.661 -0.395 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.463 -2.376 -3.801 0.00 0.00 +0.244 C ATOM 8 N LIG 1 2.780 -1.989 -3.704 0.00 0.00 -0.311 N ATOM 9 H LIG 1 3.172 -1.838 -4.627 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 0.946 -2.505 -4.906 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.378 -1.216 -2.628 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 4.688 -1.850 -2.170 0.00 0.00 +0.022 C BRANCH 12 13 ATOM 13 C LIG 1 5.373 -1.002 -1.102 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 6.649 -1.666 -0.589 0.00 0.00 +0.229 C BRANCH 14 15 ATOM 15 O LIG 1 7.267 -0.840 0.399 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 8.324 -0.065 0.012 0.00 0.00 +0.121 A ATOM 17 C LIG 1 9.149 0.368 1.056 0.00 0.00 +0.050 A ATOM 18 C LIG 1 10.274 1.179 0.820 0.00 0.00 -0.032 A ATOM 19 C LIG 1 10.546 1.563 -0.500 0.00 0.00 +0.004 A ATOM 20 C LIG 1 9.715 1.149 -1.544 0.00 0.00 +0.004 A ATOM 21 C LIG 1 8.605 0.341 -1.289 0.00 0.00 +0.045 A BRANCH 18 22 ATOM 22 C LIG 1 11.117 1.624 2.006 0.00 0.00 +0.106 C ATOM 23 C LIG 1 12.565 1.946 1.662 0.00 0.00 +0.227 C ATOM 24 O LIG 1 13.404 1.080 1.423 0.00 0.00 -0.275 OA ATOM 25 N LIG 1 12.901 3.275 1.564 0.00 0.00 -0.256 N ATOM 26 H LIG 1 13.854 3.465 1.284 0.00 0.00 +0.157 HD ATOM 27 C LIG 1 12.069 4.364 1.626 0.00 0.00 +0.219 C ATOM 28 O LIG 1 12.478 5.485 1.337 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 10.630 4.099 1.993 0.00 0.00 +0.097 C ATOM 30 C LIG 1 10.484 2.797 2.766 0.00 0.00 +0.026 C ENDBRANCH 18 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 N LIG 1 -1.654 -3.569 0.830 0.00 0.00 -0.284 N ATOM 32 H LIG 1 -1.231 -4.232 1.463 0.00 0.00 +0.155 HD BRANCH 31 40 ATOM 33 C LIG 1 -5.081 -2.386 0.953 0.00 0.00 +0.088 A ATOM 34 C LIG 1 -5.548 -3.097 2.059 0.00 0.00 +0.045 A ATOM 35 C LIG 1 -4.599 -3.889 2.686 0.00 0.00 +0.144 A ATOM 36 N LIG 1 -5.184 -4.507 3.756 0.00 0.00 -0.346 N ATOM 37 H LIG 1 -4.698 -5.140 4.375 0.00 0.00 +0.167 HD ATOM 38 C LIG 1 -6.506 -4.158 3.823 0.00 0.00 +0.085 A ATOM 39 N LIG 1 -3.318 -4.051 2.332 0.00 0.00 -0.196 NA ATOM 40 C LIG 1 -2.975 -3.368 1.230 0.00 0.00 +0.222 A ATOM 41 C LIG 1 -6.763 -3.293 2.779 0.00 0.00 +0.031 A ATOM 42 N LIG 1 -3.796 -2.550 0.548 0.00 0.00 -0.213 NA BRANCH 33 46 ATOM 43 N LIG 1 -7.417 -0.043 -0.510 0.00 0.00 -0.261 N ATOM 44 N LIG 1 -6.569 -0.116 -1.550 0.00 0.00 -0.178 NA ATOM 45 C LIG 1 -5.627 -0.962 -1.125 0.00 0.00 +0.144 A ATOM 46 C LIG 1 -5.881 -1.468 0.173 0.00 0.00 +0.039 A ATOM 47 C LIG 1 -7.052 -0.839 0.544 0.00 0.00 +0.119 A BRANCH 43 50 ATOM 48 N LIG 1 -9.193 2.736 0.016 0.00 0.00 -0.176 NA ATOM 49 C LIG 1 -9.117 1.410 0.705 0.00 0.00 +0.141 C ATOM 50 C LIG 1 -8.674 0.730 -0.613 0.00 0.00 +0.105 C ATOM 51 C LIG 1 -8.386 2.168 -1.113 0.00 0.00 +0.141 C BRANCH 48 52 ATOM 52 S LIG 1 -10.623 3.623 -0.168 0.00 0.00 +0.032 S ATOM 53 O LIG 1 -11.274 3.675 1.123 0.00 0.00 -0.158 OA ATOM 54 O LIG 1 -11.303 3.090 -1.331 0.00 0.00 -0.158 OA BRANCH 52 56 ATOM 55 C LIG 1 -9.142 5.843 0.531 0.00 0.00 +0.029 C ATOM 56 C LIG 1 -9.992 5.247 -0.574 0.00 0.00 +0.182 C ENDBRANCH 52 56 ENDBRANCH 48 52 BRANCH 50 57 ATOM 57 C LIG 1 -9.736 -0.032 -1.401 0.00 0.00 +0.151 C BRANCH 57 58 ATOM 58 C LIG 1 -10.139 -1.257 -0.696 0.00 0.00 +0.065 C ATOM 59 N LIG 1 -10.421 -2.204 -0.088 0.00 0.00 -0.196 NA ENDBRANCH 57 58 ENDBRANCH 50 57 ENDBRANCH 43 50 ENDBRANCH 33 46 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 16