REMARK Name = BDB013461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.698 -2.312 -1.774 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.598 -1.474 -1.186 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.636 -0.066 -1.194 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.430 0.647 -0.613 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.513 -0.004 -0.003 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.521 -1.402 0.020 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.481 -2.125 -0.566 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.775 0.724 -1.808 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -3.076 0.566 -1.081 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -3.275 1.750 0.149 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -2.049 1.795 0.923 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -3.785 2.957 -0.465 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -4.522 1.086 1.206 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -5.790 0.787 0.725 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -6.793 0.390 1.615 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -6.514 0.238 2.973 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -5.233 0.500 3.451 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -6.159 0.886 -0.582 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -5.519 -0.048 -1.465 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -5.409 -1.484 -0.942 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -4.239 0.931 2.572 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -4.215 0.501 -2.054 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 2.605 0.829 0.671 0.00 0.00 +0.062 C BRANCH 23 24 ATOM 24 C LIG 1 4.004 0.385 0.247 0.00 0.00 -0.002 A ATOM 25 C LIG 1 4.463 0.773 -1.029 0.00 0.00 +0.156 A ATOM 26 F LIG 1 3.676 1.518 -1.821 0.00 0.00 -0.203 F ATOM 27 C LIG 1 5.735 0.384 -1.473 0.00 0.00 +0.148 A ATOM 28 N LIG 1 6.397 0.623 -2.650 0.00 0.00 -0.127 NA ATOM 29 N LIG 1 7.586 0.037 -2.580 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 7.673 -0.559 -1.377 0.00 0.00 -0.247 N ATOM 31 C LIG 1 8.878 -1.262 -1.028 0.00 0.00 +0.175 C ATOM 32 C LIG 1 6.535 -0.387 -0.637 0.00 0.00 +0.092 A ATOM 33 C LIG 1 6.125 -0.799 0.634 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.845 -0.401 1.055 0.00 0.00 +0.009 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 2.299 0.870 2.182 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 3.083 1.931 2.915 0.00 0.00 +0.306 C ATOM 37 O LIG 1 4.041 2.544 2.476 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 2.624 2.126 4.176 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 1.834 1.596 4.397 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7