REMARK Name = BDB013284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.819 2.486 -1.715 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -1.588 3.605 -1.335 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.923 3.408 -0.887 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.647 4.567 -0.497 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.090 5.849 -0.544 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.790 6.021 -0.988 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.455 2.075 -0.870 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.654 0.997 -1.272 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.050 4.911 -1.381 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.347 1.198 -1.700 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.777 1.850 -0.404 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.294 2.651 -0.085 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -5.564 0.726 -0.611 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -6.718 0.816 0.149 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -6.680 1.423 0.956 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -5.287 -0.206 -1.354 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -7.851 -0.026 0.096 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -8.767 0.046 1.154 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -9.972 -0.662 1.098 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.231 -1.511 0.022 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -9.314 -1.642 -1.042 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -8.130 -0.876 -0.984 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -9.633 -2.582 -2.220 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -10.952 -2.141 -2.894 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -9.786 -4.028 -1.701 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.549 -2.603 -3.321 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -8.518 0.868 2.233 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -7.760 0.157 3.222 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -10.932 -0.526 2.156 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -10.806 0.349 2.675 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -11.030 -1.794 3.273 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -10.998 -1.160 4.574 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -10.109 -2.852 2.926 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -12.688 -2.362 2.979 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 0.471 2.654 -2.178 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 3.776 1.517 -1.173 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.714 1.565 0.174 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 2.563 1.972 0.753 0.00 0.00 +0.116 A ATOM 39 C LIG 1 1.434 2.340 0.050 0.00 0.00 +0.066 A ATOM 40 C LIG 1 1.495 2.276 -1.334 0.00 0.00 +0.133 A ATOM 41 C LIG 1 2.674 1.864 -1.953 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 4.943 1.081 -1.848 0.00 0.00 -0.299 N ATOM 43 H LIG 1 5.112 1.676 -2.653 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 7.452 -0.579 0.416 0.00 0.00 +0.137 A ATOM 45 C LIG 1 8.592 -0.551 -0.409 0.00 0.00 +0.120 A ATOM 46 C LIG 1 8.488 -0.012 -1.698 0.00 0.00 +0.137 A ATOM 47 C LIG 1 7.284 0.546 -2.143 0.00 0.00 +0.070 A ATOM 48 C LIG 1 6.148 0.561 -1.324 0.00 0.00 +0.039 A ATOM 49 C LIG 1 6.243 -0.046 -0.064 0.00 0.00 +0.070 A BRANCH 45 50 ATOM 50 C LIG 1 9.895 -1.116 0.046 0.00 0.00 +0.251 C ATOM 51 N LIG 1 10.299 -0.741 1.312 0.00 0.00 -0.310 N ATOM 52 H LIG 1 9.596 -0.314 1.904 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 10.543 -1.864 -0.676 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 11.463 -1.326 1.953 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 12.795 -0.837 1.350 0.00 0.00 +0.102 C BRANCH 55 56 ATOM 56 N LIG 1 13.983 -1.317 2.090 0.00 0.00 -0.307 NA ATOM 57 C LIG 1 14.159 -0.599 3.354 0.00 0.00 +0.104 C ATOM 58 C LIG 1 15.181 -1.154 1.262 0.00 0.00 +0.104 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 46 59 ATOM 59 O LIG 1 9.578 0.090 -2.526 0.00 0.00 -0.494 OA ATOM 60 C LIG 1 9.570 -0.968 -3.488 0.00 0.00 +0.277 C ENDBRANCH 46 59 BRANCH 44 62 ATOM 61 C LIG 1 6.428 -1.278 2.465 0.00 0.00 +0.277 C ATOM 62 O LIG 1 7.595 -1.140 1.662 0.00 0.00 -0.494 OA ENDBRANCH 44 62 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 16