REMARK Name = BDB038036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.770 -0.090 -2.969 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.595 0.100 -3.444 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.508 0.423 -2.263 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.533 -0.702 -1.212 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.227 -1.528 -1.255 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.987 -0.693 -1.661 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.029 1.333 -3.430 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.830 2.166 -4.524 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.079 3.115 -5.232 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.565 2.180 -5.052 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.548 1.448 -4.563 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.793 0.677 -3.492 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.009 0.612 -2.917 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.321 1.294 -2.838 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.028 1.460 -3.549 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.820 -0.976 0.602 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.976 -1.696 1.623 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.530 -2.363 2.499 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.592 -1.554 1.522 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.759 -2.208 2.520 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.981 -0.828 0.454 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.793 -0.230 -0.517 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.216 0.462 -1.595 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.824 0.562 -1.746 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.028 0.006 -0.745 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.593 -0.691 0.334 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.243 -0.317 -0.409 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.203 -1.052 0.654 0.00 0.00 -0.474 OA BRANCH 28 33 ATOM 29 C LIG 1 14.971 1.151 1.091 0.00 0.00 +0.132 C ATOM 30 N LIG 1 13.929 0.320 1.646 0.00 0.00 -0.301 N ATOM 31 C LIG 1 12.583 0.681 1.583 0.00 0.00 +0.256 C ATOM 32 O LIG 1 12.144 1.783 1.287 0.00 0.00 -0.272 OA ATOM 33 C LIG 1 11.744 -0.562 1.881 0.00 0.00 +0.260 C ATOM 34 C LIG 1 12.786 -1.554 2.400 0.00 0.00 +0.073 C ATOM 35 C LIG 1 14.065 -1.112 1.715 0.00 0.00 +0.111 C ENDBRANCH 28 33 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -1.800 -0.176 0.223 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -3.127 0.343 0.548 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 -3.408 1.727 0.149 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -4.896 2.113 0.326 0.00 0.00 +0.120 C ATOM 40 N LIG 1 -5.779 1.240 -0.490 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -5.240 -0.112 -0.763 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -4.254 -0.576 0.329 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 -7.137 1.394 -0.192 0.00 0.00 +0.031 A ATOM 44 C LIG 1 -7.898 0.404 0.448 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -9.242 0.651 0.661 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -10.267 -0.191 1.270 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -11.445 0.498 1.190 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -11.266 1.726 0.611 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -12.090 2.586 0.364 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -10.054 -1.284 1.759 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.849 1.828 0.274 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -9.141 2.839 -0.337 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.777 2.609 -0.561 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -12.735 0.022 1.668 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -12.680 -0.159 3.184 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.308 0.730 3.947 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -13.046 -1.388 3.673 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -13.009 -1.479 4.680 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -13.057 -2.578 2.998 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -13.168 -3.641 3.606 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -12.879 -2.523 1.501 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -13.299 -1.184 0.919 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 9