REMARK Name = BDB030118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.706 2.679 -0.535 0.00 0.00 -0.108 NA ATOM 2 H LIG 1 -1.503 3.673 -0.676 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.721 1.764 -1.729 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -0.823 1.361 -1.992 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -2.778 0.887 -1.892 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -2.603 -0.218 -2.399 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.122 1.287 -1.428 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -4.616 2.568 -1.659 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -3.879 3.474 -2.324 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -5.894 2.905 -1.222 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -6.519 4.488 -1.494 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -6.685 1.961 -0.566 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -6.207 0.661 -0.340 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -4.921 0.329 -0.786 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -7.059 -0.299 0.344 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -8.389 -0.059 0.615 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -8.822 -1.130 1.240 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -7.829 -2.052 1.387 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -7.959 -3.332 2.033 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -6.694 -1.542 0.820 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -1.269 2.074 0.991 0.00 0.00 +0.074 S ATOM 22 O LIG 1 -2.236 1.066 1.366 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 -0.987 3.218 1.829 0.00 0.00 -0.152 OA BRANCH 21 27 ATOM 24 C LIG 1 2.719 -0.041 0.078 0.00 0.00 +0.039 A ATOM 25 C LIG 1 2.667 1.331 0.378 0.00 0.00 +0.025 A ATOM 26 C LIG 1 1.457 1.979 0.662 0.00 0.00 +0.030 A ATOM 27 C LIG 1 0.267 1.259 0.635 0.00 0.00 +0.107 A ATOM 28 C LIG 1 0.281 -0.105 0.352 0.00 0.00 +0.030 A ATOM 29 C LIG 1 1.496 -0.741 0.069 0.00 0.00 +0.025 A BRANCH 24 31 ATOM 30 C LIG 1 3.876 -2.028 -0.873 0.00 0.00 +0.142 C ATOM 31 N LIG 1 3.956 -0.717 -0.228 0.00 0.00 -0.240 N ATOM 32 C LIG 1 5.211 -0.217 0.160 0.00 0.00 +0.407 C ATOM 33 O LIG 1 5.411 0.820 0.780 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 6.228 -1.046 -0.212 0.00 0.00 -0.444 OA BRANCH 34 35 ATOM 35 C LIG 1 7.613 -0.740 0.100 0.00 0.00 +0.107 C ATOM 36 C LIG 1 7.852 -0.708 1.613 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.409 -1.913 -0.495 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.068 0.553 -0.584 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 24 31 ENDBRANCH 21 27 ENDBRANCH 1 21 TORSDOF 8