REMARK Name = BDB019968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.633 -0.048 -1.546 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -2.556 0.958 -1.221 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -2.249 1.960 -0.282 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -1.006 1.915 0.368 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.088 0.901 0.079 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.390 -0.052 -0.898 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.219 3.017 0.038 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.535 4.076 -0.833 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -4.462 5.033 -0.507 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -5.064 4.960 0.697 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -4.804 3.966 1.618 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.875 2.987 1.281 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -2.857 4.190 -2.194 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -3.238 3.198 -3.056 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -3.127 5.356 -2.852 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -1.495 4.123 -2.132 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 1.206 0.866 0.809 0.00 0.00 +0.245 C ATOM 18 N LIG 1 1.731 -0.387 1.038 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.227 -1.215 0.753 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 1.725 1.909 1.186 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.066 -0.568 1.566 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.089 -0.601 0.442 0.00 0.00 -0.025 A ATOM 23 C LIG 1 3.955 -1.471 -0.656 0.00 0.00 +0.027 A ATOM 24 C LIG 1 4.900 -1.476 -1.688 0.00 0.00 +0.060 A ATOM 25 CL LIG 1 4.646 -2.568 -3.003 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 5.998 -0.613 -1.632 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 7.205 -0.565 -2.867 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 6.144 0.253 -0.546 0.00 0.00 +0.022 A ATOM 29 C LIG 1 5.197 0.260 0.482 0.00 0.00 +0.007 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 3.111 -1.854 2.353 0.00 0.00 +0.014 C ATOM 31 C LIG 1 2.578 -1.895 3.766 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.057 -2.009 3.520 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 5 17 BRANCH 1 33 ATOM 33 C LIG 1 -1.976 -1.128 -2.551 0.00 0.00 +0.142 C BRANCH 33 37 ATOM 34 N LIG 1 0.030 -3.300 -1.840 0.00 0.00 -0.280 NA ATOM 35 H LIG 1 0.196 -2.653 -2.609 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 -1.195 -3.237 -1.474 0.00 0.00 +0.149 C ATOM 37 N LIG 1 -2.202 -2.412 -1.901 0.00 0.00 -0.305 N ATOM 38 C LIG 1 -3.455 -2.568 -1.155 0.00 0.00 +0.118 C ATOM 39 C LIG 1 -3.486 -3.997 -0.625 0.00 0.00 +0.096 C ATOM 40 S LIG 1 -1.750 -4.352 -0.238 0.00 0.00 -0.089 S ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 8