REMARK Name = BDB012150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.881 0.261 -1.023 0.00 0.00 +0.072 A ATOM 2 C LIG 1 0.505 0.223 -0.853 0.00 0.00 -0.009 A ATOM 3 C LIG 1 -0.225 0.900 0.268 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -0.160 -0.534 -1.903 0.00 0.00 +0.056 A ATOM 5 C LIG 1 0.741 -1.012 -2.837 0.00 0.00 +0.036 A ATOM 6 S LIG 1 2.341 -0.546 -2.463 0.00 0.00 -0.073 S ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.442 -1.906 -4.099 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -0.772 -2.412 -4.505 0.00 0.00 +0.203 A ATOM 9 O LIG 1 -0.628 -3.159 -5.635 0.00 0.00 -0.470 OA ATOM 10 C LIG 1 0.686 -3.125 -5.963 0.00 0.00 +0.195 A ATOM 11 C LIG 1 1.388 -2.372 -5.052 0.00 0.00 +0.050 A ENDBRANCH 5 7 BRANCH 4 12 ATOM 12 C LIG 1 -1.600 -0.740 -1.957 0.00 0.00 +0.246 C ATOM 13 N LIG 1 -2.069 -1.515 -0.926 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -1.423 -1.830 -0.211 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -2.309 -0.248 -2.825 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.479 -1.675 -0.658 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 C LIG 1 -3.893 -0.659 0.367 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -3.486 -0.992 1.773 0.00 0.00 +0.254 A ATOM 19 O LIG 1 -2.839 -2.001 2.039 0.00 0.00 -0.268 OA ATOM 20 N LIG 1 -3.856 -0.104 2.749 0.00 0.00 -0.326 N ATOM 21 H LIG 1 -3.574 -0.352 3.690 0.00 0.00 +0.169 HD ATOM 22 C LIG 1 -4.547 1.058 2.520 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.859 1.914 3.708 0.00 0.00 +0.063 C ATOM 24 C LIG 1 -4.901 1.367 1.264 0.00 0.00 +0.024 A ATOM 25 C LIG 1 -4.577 0.487 0.149 0.00 0.00 -0.039 A ATOM 26 C LIG 1 -5.050 0.981 -1.191 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 4 12 BRANCH 1 27 ATOM 27 N LIG 1 2.787 0.841 -0.161 0.00 0.00 -0.321 N BRANCH 27 28 ATOM 28 C LIG 1 3.054 0.055 1.080 0.00 0.00 +0.078 C ATOM 29 C LIG 1 4.454 -0.555 1.136 0.00 0.00 +0.050 C ATOM 30 C LIG 1 4.628 -1.381 2.409 0.00 0.00 +0.161 C ATOM 31 O LIG 1 3.851 -0.910 3.511 0.00 0.00 -0.380 OA ATOM 32 C LIG 1 3.657 0.500 3.495 0.00 0.00 +0.161 C ATOM 33 C LIG 1 2.744 0.880 2.338 0.00 0.00 +0.050 C ENDBRANCH 27 28 BRANCH 27 35 ATOM 34 C LIG 1 4.284 2.822 0.077 0.00 0.00 +0.024 C ATOM 35 C LIG 1 3.876 1.629 -0.774 0.00 0.00 +0.102 C ENDBRANCH 27 35 ENDBRANCH 1 27 TORSDOF 7