REMARK Name = BDB036166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.900 0.074 -1.829 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.603 0.439 -2.364 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.083 -0.919 -1.823 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.139 -1.660 -2.773 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.286 -1.168 -2.526 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.770 -1.445 -1.159 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 0.687 -1.732 -0.209 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.535 -0.832 -0.385 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.570 -1.331 -1.959 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.524 1.911 -2.020 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -4.069 0.644 -2.405 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -4.697 -0.047 -3.385 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -5.721 0.586 -3.982 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -6.161 1.819 -3.682 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -5.547 2.497 -2.681 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -3.925 2.703 -1.065 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.810 1.721 1.018 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -3.767 2.183 0.199 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -2.462 2.235 0.711 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.190 1.780 2.002 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.230 1.310 2.794 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -2.974 0.895 4.041 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.537 1.297 2.327 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.030 0.696 0.537 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.228 1.845 0.634 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.638 2.994 0.489 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.885 -1.487 -0.700 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.492 -0.688 0.547 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.908 -1.443 1.812 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -8.490 0.875 0.344 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.834 1.501 -1.010 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -9.144 1.641 1.499 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 2.697 -0.389 -0.720 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 3.590 -0.763 0.486 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.490 0.428 0.852 0.00 0.00 +0.005 C ATOM 36 C LIG 1 5.435 0.096 2.006 0.00 0.00 +0.007 C ATOM 37 C LIG 1 6.298 -1.166 1.756 0.00 0.00 -0.022 C ATOM 38 C LIG 1 7.382 -0.934 0.666 0.00 0.00 +0.021 C ATOM 39 C LIG 1 8.707 -0.575 1.364 0.00 0.00 +0.087 C ATOM 40 C LIG 1 8.354 -0.707 2.827 0.00 0.00 +0.140 C ATOM 41 O LIG 1 9.045 -0.276 3.743 0.00 0.00 -0.297 OA ATOM 42 C LIG 1 7.097 -1.502 3.027 0.00 0.00 +0.081 C ATOM 43 C LIG 1 5.365 -2.336 1.383 0.00 0.00 +0.007 C ATOM 44 C LIG 1 4.440 -2.012 0.209 0.00 0.00 +0.005 C BRANCH 39 45 ATOM 45 C LIG 1 9.369 0.766 0.995 0.00 0.00 +0.070 C ATOM 46 C LIG 1 8.523 2.003 1.311 0.00 0.00 +0.042 C ATOM 47 C LIG 1 9.757 0.783 -0.490 0.00 0.00 +0.042 C BRANCH 45 48 ATOM 48 O LIG 1 10.603 0.882 1.719 0.00 0.00 -0.388 OA ATOM 49 H LIG 1 10.394 0.792 2.674 0.00 0.00 +0.210 HD ENDBRANCH 45 48 ENDBRANCH 39 45 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 10