REMARK Name = BDB033330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.159 0.303 0.875 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.738 0.338 0.712 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.746 -1.199 0.590 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.193 -1.941 1.813 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.336 -1.894 1.801 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.860 -2.440 0.546 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.377 -1.716 -0.630 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.152 -1.766 -0.701 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.281 -1.091 0.580 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.274 0.851 1.982 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.906 1.057 1.806 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.245 2.008 2.507 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.956 2.732 3.383 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.267 2.616 3.622 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.905 1.681 2.892 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.939 -0.061 1.201 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -7.266 -0.616 1.401 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.936 -0.791 1.803 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.619 -1.769 2.750 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.638 -2.542 3.311 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.960 -2.333 2.922 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.929 -3.076 3.471 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -8.290 -1.371 1.976 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.385 0.262 -0.916 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -7.621 0.446 0.450 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -8.109 1.457 0.949 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.648 1.379 -1.837 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -9.072 1.924 -1.881 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -8.978 3.227 -2.484 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -7.617 3.675 -2.379 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -6.842 2.639 -1.586 0.00 0.00 +0.053 C ENDBRANCH 24 27 BRANCH 24 33 ATOM 32 C LIG 1 -8.049 -1.638 -2.382 0.00 0.00 +0.028 C ATOM 33 C LIG 1 -6.956 -1.032 -1.499 0.00 0.00 +0.071 C ATOM 34 C LIG 1 -5.626 -0.914 -2.245 0.00 0.00 +0.028 C ENDBRANCH 24 33 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 35 ATOM 35 C LIG 1 3.313 -2.663 0.568 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 C LIG 1 4.277 -1.534 1.023 0.00 0.00 +0.132 C ATOM 37 O LIG 1 5.604 -2.086 1.165 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 6.425 -1.896 0.009 0.00 0.00 +0.180 C ATOM 39 C LIG 1 6.769 -0.403 -0.142 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.571 0.483 0.234 0.00 0.00 +0.025 C ATOM 41 C LIG 1 4.261 -0.288 0.126 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 N LIG 1 7.885 -0.034 0.773 0.00 0.00 -0.174 NA ATOM 43 H LIG 1 7.831 -0.541 1.659 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 9.436 -0.147 0.156 0.00 0.00 +0.098 S ATOM 45 O LIG 1 10.350 0.208 1.212 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 9.543 -1.399 -0.552 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 9.387 1.111 -0.964 0.00 0.00 -0.164 NA ATOM 48 C LIG 1 10.558 1.177 -1.894 0.00 0.00 +0.078 C ATOM 49 C LIG 1 10.254 0.445 -3.191 0.00 0.00 +0.026 C ATOM 50 C LIG 1 10.777 2.672 -2.128 0.00 0.00 +0.022 C ATOM 51 C LIG 1 10.412 3.270 -0.787 0.00 0.00 +0.019 C ATOM 52 C LIG 1 9.177 2.475 -0.396 0.00 0.00 +0.111 C ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 11