REMARK Name = BDB019947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.073 1.288 -0.986 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.667 1.708 0.125 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.047 1.467 0.197 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.675 0.832 -0.888 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.950 0.422 -2.021 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.570 0.665 -2.061 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.821 1.872 1.373 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -2.751 1.250 2.622 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -3.483 1.685 3.691 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -4.295 2.732 3.492 0.00 0.00 +0.221 A ATOM 11 N LIG 1 -4.442 3.392 2.340 0.00 0.00 -0.243 NA ATOM 12 C LIG 1 -3.701 2.943 1.308 0.00 0.00 +0.123 A BRANCH 8 13 ATOM 13 C LIG 1 -1.836 0.052 2.837 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -2.038 -0.954 1.938 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.966 -0.531 4.065 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.510 0.377 2.736 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.220 1.446 0.136 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.745 1.071 0.944 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.543 1.495 -1.063 0.00 0.00 +0.245 C ATOM 20 O LIG 1 2.079 1.662 -2.152 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.668 1.436 0.171 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 4.052 -3.359 1.827 0.00 0.00 +0.047 C ATOM 23 C LIG 1 4.373 -2.296 0.821 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.213 -2.577 -0.256 0.00 0.00 +0.126 A ATOM 25 F LIG 1 5.715 -3.812 -0.407 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.543 -1.600 -1.188 0.00 0.00 +0.039 A ATOM 27 C LIG 1 5.039 -0.308 -1.043 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.206 0.018 0.040 0.00 0.00 -0.027 A ATOM 29 C LIG 1 3.880 -0.991 0.968 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 4.128 2.067 1.463 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.199 3.570 1.587 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.465 2.762 1.545 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.638 -0.258 -3.188 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -3.352 -1.445 -2.770 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -4.728 -1.529 -2.518 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -5.644 -0.637 -2.639 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -5.245 0.228 -2.998 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -4.913 -2.838 -2.066 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -6.177 -3.333 -1.580 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -3.697 -3.497 -2.004 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -2.748 -2.656 -2.438 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8