REMARK Name = BDB041602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.299 0.536 -0.259 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.851 1.311 -0.125 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -1.083 2.329 0.498 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.892 0.648 -0.922 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -3.209 1.038 -1.105 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.037 0.239 -1.908 0.00 0.00 -0.031 A ATOM 7 C LIG 1 -3.501 -0.928 -2.499 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -2.165 -1.305 -2.280 0.00 0.00 +0.094 A ATOM 9 C LIG 1 -1.355 -0.497 -1.499 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.085 -0.611 -1.122 0.00 0.00 +0.153 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.794 2.182 1.738 0.00 0.00 +0.121 A ATOM 12 N LIG 1 1.637 1.919 1.120 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 1.539 0.823 0.351 0.00 0.00 +0.130 A ATOM 14 C LIG 1 2.638 -0.020 0.162 0.00 0.00 +0.048 A ATOM 15 C LIG 1 3.888 0.240 0.762 0.00 0.00 -0.030 A ATOM 16 C LIG 1 3.916 1.377 1.588 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 5.200 -0.738 0.550 0.00 0.00 +0.049 C ATOM 18 C LIG 1 5.078 -1.872 -0.521 0.00 0.00 +0.174 C ATOM 19 O LIG 1 4.578 -2.787 0.494 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.216 -1.963 1.520 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 6.472 0.123 0.435 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 7.733 -0.596 0.101 0.00 0.00 +0.134 A ATOM 23 N LIG 1 8.409 -0.513 -1.090 0.00 0.00 -0.320 N ATOM 24 C LIG 1 8.061 0.263 -2.250 0.00 0.00 +0.151 C ATOM 25 C LIG 1 9.502 -1.312 -0.963 0.00 0.00 +0.224 A ATOM 26 N LIG 1 9.511 -1.852 0.232 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 8.403 -1.397 0.904 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 2.808 3.341 2.519 0.00 0.00 -0.329 N ATOM 29 H LIG 1 1.862 3.710 2.378 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 2.880 4.384 4.712 0.00 0.00 +0.024 C ATOM 31 C LIG 1 3.049 3.088 3.936 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 S LIG 1 -1.550 -2.784 -3.041 0.00 0.00 -0.006 S ATOM 33 O LIG 1 -2.257 -2.947 -4.296 0.00 0.00 -0.170 OA ATOM 34 O LIG 1 -0.102 -2.726 -3.007 0.00 0.00 -0.170 OA ATOM 35 C LIG 1 -2.075 -4.066 -1.932 0.00 0.00 +0.200 C ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 -5.482 0.630 -2.151 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 -6.449 0.206 -1.138 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -6.276 0.800 0.183 0.00 0.00 +0.088 C ATOM 39 C LIG 1 -7.586 0.697 0.995 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -8.510 1.888 0.727 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -8.340 -0.621 0.729 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -7.398 -1.693 0.198 0.00 0.00 +0.016 C ATOM 43 C LIG 1 -6.707 -1.235 -1.096 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 9