REMARK Name = BDB041545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.685 -0.599 -0.307 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.081 0.218 0.510 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.233 1.181 1.185 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.454 -0.299 0.453 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.478 -1.419 -0.379 0.00 0.00 +0.003 A ATOM 6 C LIG 1 2.651 -2.126 -0.611 0.00 0.00 +0.033 A ATOM 7 C LIG 1 3.813 -1.602 -0.014 0.00 0.00 +0.028 A ATOM 8 C LIG 1 3.792 -0.463 0.833 0.00 0.00 -0.031 A ATOM 9 C LIG 1 2.582 0.195 1.075 0.00 0.00 +0.018 A ATOM 10 C LIG 1 0.104 -1.653 -0.920 0.00 0.00 +0.153 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.894 -1.397 -1.681 0.00 0.00 +0.099 A ATOM 12 N LIG 1 -2.579 -1.446 -1.400 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -2.061 -0.503 -0.583 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -2.857 0.504 -0.040 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.235 0.587 -0.327 0.00 0.00 -0.031 A ATOM 16 C LIG 1 -4.737 -0.417 -1.169 0.00 0.00 +0.039 A BRANCH 15 17 ATOM 17 C LIG 1 -5.180 1.750 0.318 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -6.276 2.346 -0.620 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -5.441 3.487 -0.927 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.616 3.205 0.235 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.634 1.256 1.703 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.612 2.114 2.427 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -7.948 1.844 2.584 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -8.683 0.711 2.092 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -8.460 2.871 3.314 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.505 3.721 3.603 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.341 3.240 3.054 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 S LIG 1 -4.597 -2.644 -2.750 0.00 0.00 -0.106 S BRANCH 28 30 ATOM 29 C LIG 1 -2.797 -4.639 -2.067 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -3.131 -3.646 -3.168 0.00 0.00 +0.072 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 6 31 ATOM 31 N LIG 1 2.656 -3.199 -1.502 0.00 0.00 -0.347 N ATOM 32 H LIG 1 1.779 -3.713 -1.502 0.00 0.00 +0.146 HD ATOM 33 C LIG 1 3.810 -4.077 -1.579 0.00 0.00 +0.125 C ENDBRANCH 6 31 BRANCH 8 34 ATOM 34 C LIG 1 5.074 0.047 1.460 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 5.432 1.403 1.020 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 5.790 1.490 -0.405 0.00 0.00 +0.088 C ATOM 37 C LIG 1 7.155 0.868 -0.751 0.00 0.00 +0.000 C ATOM 38 C LIG 1 7.479 1.067 -2.231 0.00 0.00 +0.009 C ATOM 39 C LIG 1 8.256 1.471 0.129 0.00 0.00 +0.006 C ATOM 40 C LIG 1 7.878 1.396 1.605 0.00 0.00 +0.016 C ATOM 41 C LIG 1 6.490 1.989 1.855 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 9