REMARK Name = BDB036615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.521 -2.301 -3.340 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.308 -3.241 -3.022 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.538 -2.124 -1.158 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.904 -0.775 -0.895 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.066 0.271 -1.312 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.893 -0.087 -1.970 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.503 -1.386 -2.233 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.258 -1.239 -2.900 0.00 0.00 +0.188 A ATOM 9 N LIG 1 -0.073 0.048 -3.032 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 0.956 0.769 -2.453 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.341 -2.441 -1.825 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.110 -4.433 -0.883 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.449 -3.061 -0.720 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.104 -0.544 -0.171 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.740 -1.337 -0.273 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.505 0.540 0.529 0.00 0.00 +0.119 A ATOM 17 N LIG 1 4.650 1.434 1.120 0.00 0.00 -0.264 N ATOM 18 H LIG 1 3.639 1.405 1.129 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 5.269 2.428 1.782 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.559 2.114 1.657 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.767 0.945 0.902 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.697 2.967 2.273 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.624 2.345 3.287 0.00 0.00 +0.010 C ATOM 24 C LIG 1 7.613 3.364 3.725 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -2.118 -2.146 -3.832 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.643 -3.498 -3.876 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.112 -1.326 -5.026 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.923 -1.324 -2.488 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.731 -1.799 -1.184 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.295 -1.124 -0.094 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -4.122 -0.011 -0.288 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -4.350 0.424 -1.602 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.744 -0.215 -2.694 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.759 0.735 0.877 0.00 0.00 +0.102 C ATOM 35 C LIG 1 -5.553 -0.135 1.855 0.00 0.00 +0.258 C ATOM 36 F LIG 1 -4.745 -1.049 2.456 0.00 0.00 -0.205 F ATOM 37 F LIG 1 -6.494 -0.855 1.185 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -6.253 0.688 2.929 0.00 0.00 +0.091 C ATOM 39 C LIG 1 -5.587 2.046 3.152 0.00 0.00 +0.090 C ATOM 40 N LIG 1 -4.140 1.932 3.019 0.00 0.00 -0.304 NA ATOM 41 C LIG 1 -3.449 3.135 3.477 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -3.715 1.559 1.658 0.00 0.00 +0.098 C ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 -1.940 -2.895 -0.945 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.723 -3.991 -0.459 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 -4.084 0.209 -3.948 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -3.433 1.438 -4.276 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10