REMARK Name = BDB033916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.617 0.581 -1.338 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.586 -0.324 -0.998 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.980 -0.272 0.327 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.774 0.590 0.816 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.045 -1.147 -1.789 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.143 -1.031 0.776 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.448 -0.268 0.467 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.580 -1.050 0.485 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.516 -2.027 0.742 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.479 0.945 0.269 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.907 -0.487 0.288 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -6.885 -1.536 -0.187 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -8.166 -1.618 0.371 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -9.062 -2.603 -0.048 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -8.706 -3.489 -1.063 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -7.451 -3.391 -1.659 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -8.618 -0.781 1.357 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -7.879 0.437 1.468 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -6.547 -2.419 -1.228 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -6.393 0.164 1.584 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.038 -1.422 2.260 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -2.456 -0.382 3.312 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -1.635 0.909 3.310 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -1.981 1.855 4.464 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -1.591 1.311 5.758 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -1.771 2.007 6.482 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -2.178 0.512 5.993 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 3.024 0.180 -0.882 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.773 -0.309 -1.183 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.684 -1.236 -1.587 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 3.232 1.363 -0.616 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 4.132 -0.883 -0.830 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 6.430 -0.739 -1.753 0.00 0.00 +0.213 C ATOM 34 N LIG 1 5.408 -0.198 -1.012 0.00 0.00 -0.304 N ATOM 35 H LIG 1 5.497 0.735 -0.620 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 6.332 -1.810 -2.341 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 8.795 -0.494 -2.583 0.00 0.00 +0.013 C ATOM 38 C LIG 1 7.674 0.125 -1.767 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 4.036 -1.609 0.518 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 5.026 -2.724 0.650 0.00 0.00 +0.082 A ATOM 41 S LIG 1 4.717 -4.253 -0.068 0.00 0.00 -0.072 S ATOM 42 C LIG 1 6.237 -4.827 0.503 0.00 0.00 +0.041 A ATOM 43 C LIG 1 6.861 -3.811 1.230 0.00 0.00 +0.079 A ATOM 44 C LIG 1 8.128 -4.060 1.796 0.00 0.00 +0.030 A ATOM 45 C LIG 1 8.732 -5.310 1.624 0.00 0.00 +0.022 A ATOM 46 C LIG 1 8.086 -6.304 0.896 0.00 0.00 +0.042 A ATOM 47 CL LIG 1 8.847 -7.837 0.699 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 6.832 -6.087 0.322 0.00 0.00 +0.037 A ATOM 49 N LIG 1 6.150 -2.627 1.325 0.00 0.00 -0.244 NA ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 0.563 1.124 -2.773 0.00 0.00 +0.035 C BRANCH 50 51 ATOM 51 C LIG 1 -0.076 2.515 -3.004 0.00 0.00 -0.009 C ATOM 52 C LIG 1 0.856 3.685 -2.639 0.00 0.00 +0.004 C ATOM 53 C LIG 1 0.711 4.219 -1.218 0.00 0.00 +0.005 C ATOM 54 C LIG 1 -0.745 4.513 -0.833 0.00 0.00 +0.003 C ATOM 55 C LIG 1 -1.592 3.252 -1.042 0.00 0.00 +0.005 C ATOM 56 C LIG 1 -1.501 2.677 -2.454 0.00 0.00 +0.004 C BRANCH 54 57 ATOM 57 C LIG 1 -1.351 5.720 -1.577 0.00 0.00 +0.081 C BRANCH 57 58 ATOM 58 N LIG 1 -0.631 6.955 -1.283 0.00 0.00 -0.330 NA ATOM 59 H LIG 1 -1.095 7.735 -1.747 0.00 0.00 +0.118 HD ATOM 60 H LIG 1 -0.677 7.149 -0.283 0.00 0.00 +0.118 HD ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19