REMARK Name = BDB036434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.821 0.079 1.468 0.00 0.00 +0.077 S ATOM 2 O LIG 1 -2.015 0.355 0.694 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.554 0.845 2.669 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.804 -1.652 1.869 0.00 0.00 +0.150 A ATOM 5 C LIG 1 -0.932 -2.614 0.857 0.00 0.00 +0.147 A ATOM 6 C LIG 1 -0.873 -3.964 1.216 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.710 -4.341 2.555 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -0.588 -3.377 3.563 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -0.641 -2.025 3.210 0.00 0.00 +0.036 A BRANCH 8 10 ATOM 10 C LIG 1 -0.428 -3.787 5.005 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -1.774 -3.974 5.690 0.00 0.00 +0.009 C ENDBRANCH 8 10 BRANCH 5 12 ATOM 12 O LIG 1 -1.069 -2.166 -0.426 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.553 -3.051 -1.439 0.00 0.00 +0.248 C BRANCH 13 14 ATOM 14 C LIG 1 -3.039 -3.412 -1.300 0.00 0.00 +0.148 C BRANCH 14 15 ATOM 15 N LIG 1 -3.906 -2.253 -1.283 0.00 0.00 -0.278 N ATOM 16 H LIG 1 -4.014 -1.665 -2.098 0.00 0.00 +0.152 HD ATOM 17 C LIG 1 -4.429 -1.743 -0.133 0.00 0.00 +0.400 C ATOM 18 O LIG 1 -4.324 -2.240 0.978 0.00 0.00 -0.226 OA BRANCH 17 19 ATOM 19 O LIG 1 -5.109 -0.610 -0.429 0.00 0.00 -0.450 OA BRANCH 19 20 ATOM 20 C LIG 1 -5.636 0.074 0.718 0.00 0.00 +0.242 C BRANCH 20 21 ATOM 21 C LIG 1 -6.471 1.286 0.294 0.00 0.00 +0.065 C ATOM 22 C LIG 1 -7.654 0.921 -0.653 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -7.919 2.190 -1.530 0.00 0.00 +0.049 C ATOM 24 C LIG 1 -9.030 3.066 -1.012 0.00 0.00 -0.018 C ATOM 25 C LIG 1 -9.942 2.614 -0.139 0.00 0.00 -0.004 C ATOM 26 C LIG 1 -9.920 1.252 0.338 0.00 0.00 -0.004 C ATOM 27 C LIG 1 -6.569 2.856 -1.512 0.00 0.00 -0.036 A ATOM 28 C LIG 1 -6.117 3.862 -2.356 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -4.823 4.352 -2.179 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.000 3.837 -1.167 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.460 2.825 -0.323 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -8.866 0.453 0.122 0.00 0.00 -0.022 C ATOM 33 C LIG 1 -5.744 2.333 -0.509 0.00 0.00 -0.037 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 4 BRANCH 1 34 ATOM 34 N LIG 1 0.472 0.261 0.422 0.00 0.00 -0.196 N ATOM 35 H LIG 1 0.189 0.264 -0.556 0.00 0.00 +0.175 HD BRANCH 34 40 ATOM 36 C LIG 1 5.152 -1.204 -1.494 0.00 0.00 -0.019 A ATOM 37 C LIG 1 5.049 -1.263 -0.092 0.00 0.00 +0.055 A ATOM 38 C LIG 1 3.831 -0.881 0.458 0.00 0.00 +0.173 A ATOM 39 C LIG 1 2.739 -0.461 -0.275 0.00 0.00 +0.106 A ATOM 40 C LIG 1 1.755 -0.190 0.712 0.00 0.00 +0.192 A ATOM 41 N LIG 1 2.219 -0.428 1.943 0.00 0.00 -0.060 NA ATOM 42 C LIG 1 2.826 -0.409 -1.680 0.00 0.00 +0.135 A ATOM 43 O LIG 1 3.522 -0.862 1.781 0.00 0.00 -0.353 OA ATOM 44 C LIG 1 4.048 -0.792 -2.269 0.00 0.00 +0.052 A BRANCH 42 45 ATOM 45 O LIG 1 1.708 -0.010 -2.361 0.00 0.00 -0.494 OA ATOM 46 C LIG 1 1.853 0.247 -3.753 0.00 0.00 +0.277 C ENDBRANCH 42 45 BRANCH 36 47 ATOM 47 C LIG 1 6.446 -1.610 -2.167 0.00 0.00 +0.178 C BRANCH 47 50 ATOM 48 C LIG 1 8.965 0.906 -1.493 0.00 0.00 +0.007 A ATOM 49 C LIG 1 7.805 0.521 -2.138 0.00 0.00 +0.113 A ATOM 50 N LIG 1 7.559 -0.768 -1.750 0.00 0.00 -0.267 N ATOM 51 N LIG 1 8.490 -1.255 -0.908 0.00 0.00 -0.179 NA ATOM 52 C LIG 1 9.338 -0.236 -0.748 0.00 0.00 +0.139 A BRANCH 48 53 ATOM 53 C LIG 1 9.674 2.207 -1.554 0.00 0.00 +0.143 C BRANCH 53 55 ATOM 54 C LIG 1 10.055 3.067 0.714 0.00 0.00 +0.272 C ATOM 55 N LIG 1 9.271 2.998 -0.415 0.00 0.00 -0.305 N ATOM 56 H LIG 1 8.296 3.250 -0.353 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 11.162 2.547 0.799 0.00 0.00 -0.268 OA BRANCH 54 59 ATOM 58 C LIG 1 8.495 4.720 1.823 0.00 0.00 +0.055 C ATOM 59 C LIG 1 9.454 3.788 1.875 0.00 0.00 +0.178 C ATOM 60 F LIG 1 10.004 3.482 3.068 0.00 0.00 -0.201 F ENDBRANCH 54 59 ENDBRANCH 53 55 ENDBRANCH 48 53 ENDBRANCH 47 50 ENDBRANCH 36 47 ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 17