REMARK Name = BDB023612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.830 0.644 -1.341 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.294 1.397 -0.277 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.013 1.109 0.165 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.742 1.718 1.264 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.994 1.136 1.263 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.104 0.050 0.299 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.286 2.543 2.030 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.775 0.115 -0.401 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.276 -0.618 -1.451 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.004 -1.588 -2.017 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.012 -0.355 -1.927 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.267 0.276 -0.680 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.499 1.541 -1.257 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.543 1.741 -2.164 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.366 0.677 -2.519 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.651 0.923 -3.636 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.152 -0.586 -1.976 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.109 -0.785 -1.067 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 3.074 1.972 -3.023 0.00 0.00 +0.047 C ATOM 20 C LIG 1 3.236 0.953 -1.883 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 4.049 -0.309 -2.346 0.00 0.00 +0.025 C ATOM 22 C LIG 1 4.251 -1.353 -1.213 0.00 0.00 +0.009 C ATOM 23 C LIG 1 5.664 -1.351 -0.631 0.00 0.00 +0.032 C ATOM 24 C LIG 1 6.718 -1.657 -1.699 0.00 0.00 +0.115 C ATOM 25 C LIG 1 6.333 -1.138 -3.085 0.00 0.00 +0.032 C ATOM 26 C LIG 1 5.405 0.067 -2.997 0.00 0.00 +0.009 C BRANCH 24 27 ATOM 27 O LIG 1 6.907 -3.067 -1.798 0.00 0.00 -0.392 OA ATOM 28 H LIG 1 7.266 -3.375 -0.948 0.00 0.00 +0.210 HD ENDBRANCH 24 27 ENDBRANCH 20 21 BRANCH 20 29 ATOM 29 O LIG 1 4.009 1.603 -0.864 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 3.933 1.076 -0.052 0.00 0.00 +0.211 HD ENDBRANCH 20 29 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 O LIG 1 -2.328 -1.168 1.016 0.00 0.00 -0.347 OA BRANCH 31 32 ATOM 32 C LIG 1 -1.265 -1.674 1.814 0.00 0.00 +0.172 C BRANCH 32 33 ATOM 33 C LIG 1 -1.784 -2.874 2.583 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -0.822 -4.029 2.816 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -1.940 -4.177 1.821 0.00 0.00 +0.012 C BRANCH 33 36 ATOM 36 C LIG 1 -2.827 -2.512 3.620 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 O LIG 1 -3.232 -3.636 4.392 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 -2.491 -3.857 4.980 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 39 ATOM 39 C LIG 1 -2.978 1.347 2.316 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 C LIG 1 -3.414 2.790 2.497 0.00 0.00 +0.146 A ATOM 41 N LIG 1 -3.680 3.528 1.394 0.00 0.00 -0.237 NA ATOM 42 C LIG 1 -4.076 4.804 1.603 0.00 0.00 +0.134 A ATOM 43 C LIG 1 -4.234 5.359 2.850 0.00 0.00 +0.077 A ATOM 44 CL LIG 1 -4.739 6.977 3.072 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 -3.967 4.521 3.906 0.00 0.00 +0.134 A ATOM 46 N LIG 1 -3.570 3.236 3.763 0.00 0.00 -0.237 NA ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12