REMARK Name = BDB036578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.593 -1.141 -1.419 0.00 0.00 +0.150 A ATOM 2 C LIG 1 -2.630 0.045 -0.674 0.00 0.00 +0.147 A ATOM 3 C LIG 1 -1.419 0.689 -0.389 0.00 0.00 +0.060 A ATOM 4 C LIG 1 -0.193 0.164 -0.836 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -0.175 -1.011 -1.591 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -1.373 -1.667 -1.877 0.00 0.00 +0.033 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.048 0.922 -0.508 0.00 0.00 +0.244 C ATOM 8 N LIG 1 2.231 0.210 -0.485 0.00 0.00 -0.311 N ATOM 9 H LIG 1 2.213 -0.799 -0.518 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 0.975 2.118 -0.246 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.479 0.851 -0.114 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 3.659 0.886 1.405 0.00 0.00 +0.019 C BRANCH 12 13 ATOM 13 C LIG 1 4.798 1.795 1.872 0.00 0.00 +0.003 C BRANCH 13 14 ATOM 14 C LIG 1 6.177 1.137 1.968 0.00 0.00 +0.019 C BRANCH 14 15 ATOM 15 C LIG 1 6.764 0.702 0.633 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 N LIG 1 8.182 0.427 0.750 0.00 0.00 -0.311 N ATOM 17 H LIG 1 8.513 -0.005 1.603 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 8.967 0.315 -0.381 0.00 0.00 +0.244 C ATOM 19 O LIG 1 8.534 0.457 -1.519 0.00 0.00 -0.270 OA BRANCH 18 20 ATOM 20 C LIG 1 10.402 -0.022 -0.160 0.00 0.00 +0.037 A ATOM 21 C LIG 1 11.113 -0.640 -1.192 0.00 0.00 +0.014 A ATOM 22 C LIG 1 12.471 -0.948 -1.032 0.00 0.00 +0.012 A ATOM 23 C LIG 1 13.162 -0.638 0.156 0.00 0.00 +0.023 A ATOM 24 C LIG 1 12.425 -0.007 1.179 0.00 0.00 +0.012 A ATOM 25 C LIG 1 11.066 0.303 1.026 0.00 0.00 +0.014 A BRANCH 23 26 ATOM 26 C LIG 1 14.594 -0.945 0.318 0.00 0.00 +0.203 A ATOM 27 N LIG 1 15.251 -1.558 -0.689 0.00 0.00 -0.126 NA ATOM 28 N LIG 1 16.576 -1.829 -0.544 0.00 0.00 -0.131 NA ATOM 29 C LIG 1 17.182 -1.481 0.608 0.00 0.00 +0.170 A ATOM 30 C LIG 1 18.644 -1.740 0.754 0.00 0.00 +0.092 C ATOM 31 N LIG 1 16.534 -0.865 1.616 0.00 0.00 -0.131 NA ATOM 32 N LIG 1 15.209 -0.595 1.468 0.00 0.00 -0.126 NA ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 33 ATOM 33 S LIG 1 -4.094 -2.017 -1.818 0.00 0.00 +0.077 S ATOM 34 O LIG 1 -4.765 -2.320 -0.575 0.00 0.00 -0.150 OA ATOM 35 O LIG 1 -3.736 -3.073 -2.745 0.00 0.00 -0.150 OA BRANCH 33 36 ATOM 36 N LIG 1 -4.932 -0.879 -2.740 0.00 0.00 -0.196 N ATOM 37 H LIG 1 -4.611 -0.969 -3.705 0.00 0.00 +0.175 HD BRANCH 36 45 ATOM 38 C LIG 1 -9.678 -0.423 -0.270 0.00 0.00 +0.078 A ATOM 39 C LIG 1 -8.431 -0.394 0.410 0.00 0.00 +0.142 A ATOM 40 C LIG 1 -7.217 -0.523 -0.287 0.00 0.00 +0.062 A ATOM 41 C LIG 1 -7.248 -0.716 -1.680 0.00 0.00 +0.068 A ATOM 42 C LIG 1 -8.480 -0.745 -2.306 0.00 0.00 +0.171 A ATOM 43 O LIG 1 -8.304 -0.914 -3.643 0.00 0.00 -0.353 OA ATOM 44 N LIG 1 -6.952 -0.968 -3.928 0.00 0.00 -0.061 NA ATOM 45 C LIG 1 -6.328 -0.885 -2.748 0.00 0.00 +0.188 A ATOM 46 C LIG 1 -9.707 -0.606 -1.661 0.00 0.00 +0.076 A BRANCH 39 47 ATOM 47 O LIG 1 -8.520 -0.227 1.776 0.00 0.00 -0.493 OA ATOM 48 C LIG 1 -7.323 -0.410 2.526 0.00 0.00 +0.277 C ENDBRANCH 39 47 BRANCH 38 49 ATOM 49 N LIG 1 -10.856 -0.221 0.497 0.00 0.00 -0.297 N ATOM 50 H LIG 1 -10.687 -0.463 1.475 0.00 0.00 +0.154 HD BRANCH 49 55 ATOM 51 C LIG 1 -14.265 0.582 -0.104 0.00 0.00 +0.064 A ATOM 52 N LIG 1 -13.687 1.144 -1.173 0.00 0.00 -0.177 NA ATOM 53 N LIG 1 -12.377 0.889 -0.997 0.00 0.00 -0.264 N ATOM 54 H LIG 1 -11.718 1.279 -1.659 0.00 0.00 +0.190 HD ATOM 55 C LIG 1 -12.100 0.140 0.115 0.00 0.00 +0.119 A ATOM 56 C LIG 1 -13.312 -0.036 0.741 0.00 0.00 +0.068 A BRANCH 51 58 ATOM 57 C LIG 1 -16.182 1.941 0.760 0.00 0.00 +0.010 C ATOM 58 C LIG 1 -15.742 0.653 0.083 0.00 0.00 +0.054 C ENDBRANCH 51 58 ENDBRANCH 49 55 ENDBRANCH 38 49 ENDBRANCH 36 45 ENDBRANCH 33 36 ENDBRANCH 1 33 BRANCH 2 59 ATOM 59 O LIG 1 -3.853 0.505 -0.273 0.00 0.00 -0.493 OA ATOM 60 C LIG 1 -3.903 1.742 0.435 0.00 0.00 +0.277 C ENDBRANCH 2 59 TORSDOF 17