REMARK Name = BDB038035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.874 -1.183 -2.675 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.508 -1.214 -3.135 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.407 -0.529 -2.105 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.298 -1.151 -0.693 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.066 -2.078 -0.593 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.155 -1.463 -1.272 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.934 0.535 -3.416 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.694 1.028 -4.690 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.845 1.944 -5.582 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.467 0.733 -5.230 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.524 0.014 -4.591 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.812 -0.434 -3.360 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.995 -0.187 -2.769 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.168 0.842 -2.780 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.921 0.826 -3.462 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.398 0.211 1.606 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.451 -0.083 2.749 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.914 -0.326 3.866 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.083 -0.073 2.484 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.169 -0.327 3.587 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.568 0.161 1.178 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.458 0.386 0.123 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.972 0.600 -1.180 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.599 0.583 -1.464 0.00 0.00 +0.033 A ATOM 25 C LIG 1 4.724 0.405 -0.392 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.196 0.181 0.908 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.896 0.416 0.377 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.736 0.242 1.949 0.00 0.00 -0.474 OA BRANCH 28 33 ATOM 29 C LIG 1 15.475 0.277 1.070 0.00 0.00 +0.132 C ATOM 30 N LIG 1 14.060 0.016 0.953 0.00 0.00 -0.301 N ATOM 31 C LIG 1 13.082 0.806 1.553 0.00 0.00 +0.256 C ATOM 32 O LIG 1 13.277 1.700 2.362 0.00 0.00 -0.272 OA ATOM 33 C LIG 1 11.728 0.402 0.956 0.00 0.00 +0.260 C ATOM 34 C LIG 1 12.060 -0.928 0.275 0.00 0.00 +0.073 C ATOM 35 C LIG 1 13.518 -0.787 -0.108 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 -1.249 -0.070 0.422 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -2.499 0.578 0.806 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 -3.104 1.490 -0.163 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -4.433 2.096 0.348 0.00 0.00 +0.120 C ATOM 40 N LIG 1 -5.427 1.047 0.647 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -4.895 -0.312 0.863 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -3.476 -0.287 1.481 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 -6.787 1.315 0.654 0.00 0.00 +0.031 A ATOM 44 C LIG 1 -7.741 0.284 0.573 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -9.086 0.607 0.601 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -10.262 -0.257 0.558 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -11.355 0.561 0.599 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.988 1.878 0.710 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.692 2.866 0.790 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -10.217 -1.472 0.520 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.528 1.907 0.700 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -8.646 2.958 0.780 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.278 2.647 0.758 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -12.738 0.114 0.698 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -12.973 -0.449 2.104 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.443 0.008 3.116 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -13.853 -1.495 2.189 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -14.062 -1.796 3.132 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -13.876 -2.529 1.292 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -14.340 -3.622 1.606 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.212 -2.289 -0.040 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -13.198 -0.819 -0.424 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 9