REMARK Name = BDB038228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.719 1.695 -2.785 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.592 2.235 -3.130 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -1.232 2.869 -1.898 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -1.302 1.895 -0.712 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -0.502 0.610 -0.952 0.00 0.00 +0.050 C ATOM 6 C LIG 1 0.861 0.938 -1.547 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.185 2.521 -3.216 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.132 3.482 -4.216 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.528 4.271 -4.841 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.886 3.779 -4.708 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.753 3.205 -4.260 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.861 2.299 -3.279 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.052 1.952 -2.754 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.441 2.218 -2.629 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.201 2.457 -3.260 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 9.575 -0.484 0.953 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.658 -1.474 1.633 0.00 0.00 +0.294 A ATOM 18 O LIG 1 9.162 -2.316 2.380 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.278 -1.372 1.409 0.00 0.00 -0.303 N ATOM 20 C LIG 1 6.761 -0.487 0.401 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.640 0.381 -0.258 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.176 1.253 -1.261 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.832 1.281 -1.655 0.00 0.00 +0.033 A ATOM 24 C LIG 1 4.961 0.435 -0.978 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.415 -0.446 0.018 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.058 0.391 0.080 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 6.380 -2.286 2.150 0.00 0.00 +0.085 C ATOM 28 C LIG 1 6.567 -2.225 3.673 0.00 0.00 +0.030 C ATOM 29 C LIG 1 6.479 -3.723 1.634 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 10.906 -0.578 1.309 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 11.825 0.428 0.933 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 14.331 0.909 -1.893 0.00 0.00 +0.128 C ATOM 33 N LIG 1 13.631 0.956 -0.632 0.00 0.00 -0.316 N ATOM 34 H LIG 1 14.178 1.137 0.200 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.389 0.361 -0.497 0.00 0.00 +0.250 C ATOM 36 O LIG 1 11.786 -0.132 -1.446 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 -2.678 1.560 -0.484 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 -2.992 1.262 0.882 0.00 0.00 +0.136 C ATOM 39 C LIG 1 -3.236 2.546 1.696 0.00 0.00 +0.116 C ATOM 40 N LIG 1 -3.522 2.301 3.117 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 -2.358 2.542 3.965 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -4.094 0.966 3.372 0.00 0.00 +0.128 C ATOM 43 C LIG 1 -5.000 0.428 2.240 0.00 0.00 +0.190 C ATOM 44 C LIG 1 -4.253 0.386 0.897 0.00 0.00 +0.078 C BRANCH 43 45 ATOM 45 O LIG 1 -6.146 1.290 2.148 0.00 0.00 -0.487 OA BRANCH 45 46 ATOM 46 C LIG 1 -7.327 0.792 1.674 0.00 0.00 +0.122 A ATOM 47 C LIG 1 -7.533 -0.493 1.168 0.00 0.00 +0.059 A ATOM 48 C LIG 1 -8.812 -0.806 0.744 0.00 0.00 +0.053 A ATOM 49 C LIG 1 -9.341 -2.056 0.205 0.00 0.00 +0.255 C ATOM 50 N LIG 1 -10.660 -1.838 -0.079 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -11.045 -0.573 0.280 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -12.142 -0.054 0.199 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -8.689 -3.074 0.090 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 -9.855 0.098 0.797 0.00 0.00 +0.050 A ATOM 55 C LIG 1 -9.682 1.376 1.281 0.00 0.00 +0.017 A ATOM 56 C LIG 1 -8.398 1.716 1.723 0.00 0.00 +0.046 A BRANCH 50 57 ATOM 57 C LIG 1 -11.607 -2.857 -0.513 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -11.903 -3.784 0.670 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -11.982 -3.396 1.835 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -12.113 -5.101 0.359 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -12.380 -5.680 1.146 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -11.350 -5.784 -0.549 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -11.232 -7.003 -0.476 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -10.587 -4.961 -1.557 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -11.222 -3.600 -1.795 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12