REMARK Name = BDB034929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.638 1.623 -0.638 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -1.628 0.653 -0.905 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -1.273 -0.697 -1.197 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.088 -1.104 -1.093 0.00 0.00 -0.010 A ATOM 5 C LIG 1 0.381 -2.476 -1.307 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -0.597 -3.407 -1.659 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.904 -2.996 -1.821 0.00 0.00 +0.001 A ATOM 8 C LIG 1 1.084 -0.133 -0.780 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -2.232 -1.661 -1.598 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.696 1.206 -0.563 0.00 0.00 +0.017 A ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -1.471 5.818 -0.171 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -1.558 5.217 -1.425 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.285 3.852 -1.572 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -0.932 3.058 -0.470 0.00 0.00 -0.016 A ATOM 15 C LIG 1 -0.829 3.678 0.782 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -1.102 5.041 0.928 0.00 0.00 +0.046 A BRANCH 11 18 ATOM 17 C LIG 1 -2.111 7.960 -0.975 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -1.711 7.134 0.111 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 2 19 ATOM 19 N LIG 1 -3.023 1.050 -0.841 0.00 0.00 -0.104 N ATOM 20 C LIG 1 -3.602 1.442 -2.064 0.00 0.00 +0.425 C ATOM 21 O LIG 1 -3.031 1.333 -3.141 0.00 0.00 -0.224 OA BRANCH 19 22 ATOM 22 S LIG 1 -3.763 1.046 0.663 0.00 0.00 +0.084 S ATOM 23 O LIG 1 -5.059 1.684 0.491 0.00 0.00 -0.149 OA ATOM 24 O LIG 1 -2.860 1.503 1.696 0.00 0.00 -0.149 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.086 -0.674 0.978 0.00 0.00 +0.109 A ATOM 26 C LIG 1 -3.181 -1.422 1.734 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -3.449 -2.769 1.984 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -4.620 -3.367 1.506 0.00 0.00 +0.120 A ATOM 29 C LIG 1 -5.532 -2.603 0.775 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -5.272 -1.253 0.515 0.00 0.00 +0.032 A BRANCH 28 31 ATOM 31 O LIG 1 -4.752 -4.691 1.821 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 -5.944 -5.340 1.398 0.00 0.00 +0.277 C ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 19 22 BRANCH 20 33 ATOM 33 O LIG 1 -4.857 1.946 -2.026 0.00 0.00 -0.465 OA ATOM 34 H LIG 1 -5.185 2.080 -1.108 0.00 0.00 +0.297 HD ENDBRANCH 20 33 ENDBRANCH 2 19 BRANCH 8 35 ATOM 35 C LIG 1 2.571 -0.480 -0.673 0.00 0.00 +0.274 C BRANCH 35 36 ATOM 36 S LIG 1 2.977 -0.750 1.042 0.00 0.00 +0.014 S ATOM 37 O LIG 1 2.344 -1.989 1.467 0.00 0.00 -0.168 OA ATOM 38 O LIG 1 2.772 0.461 1.816 0.00 0.00 -0.168 OA BRANCH 36 39 ATOM 39 C LIG 1 4.727 -1.100 1.043 0.00 0.00 +0.090 A ATOM 40 C LIG 1 5.637 -0.119 1.433 0.00 0.00 +0.030 A ATOM 41 C LIG 1 7.001 -0.416 1.437 0.00 0.00 +0.047 A ATOM 42 C LIG 1 7.458 -1.688 1.075 0.00 0.00 +0.120 A ATOM 43 C LIG 1 6.536 -2.670 0.708 0.00 0.00 +0.047 A ATOM 44 C LIG 1 5.168 -2.381 0.696 0.00 0.00 +0.030 A BRANCH 42 45 ATOM 45 O LIG 1 8.816 -1.839 1.125 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 9.334 -3.131 0.831 0.00 0.00 +0.277 C ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 3.485 0.539 -1.291 0.00 0.00 +0.334 C ATOM 48 O LIG 1 4.066 1.468 -0.759 0.00 0.00 -0.248 OA BRANCH 47 49 ATOM 49 O LIG 1 3.604 0.368 -2.630 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 4.167 1.116 -2.929 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 35 47 ENDBRANCH 8 35 TORSDOF 13